WebMO Job Summary
281: C4H6_2minus_c3v_saddlepoint, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
6
(2-)
Symmetry
C3V
Basis
6-31G(d)
RB3LYP Energy
-155.6844938 Hartree
ZPE
0.074203 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-155.605411 Hartree
Enthalpy
-155.604467 Hartree
Free Energy
-155.635759 Hartree
C
v
17.906 cal/mol-K
Entropy
65.860 cal/mol-K
Dipole Moment
2.5369 Debye
Server
localhost (1149)
CPU time
19.7 sec
Geometry Sequence Energies
Step
Energy
0
-155.684493800
1
-155.684493800
2
-155.684493800
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
9.58163
0.31960877415
b
9.58163
0.31960877415
c
4.87674
0.16267053656
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A2
-85.9843
0.0000
2
E
374.8265
411.9831
3
E
374.8271
411.9785
4
E
450.1971
17.1216
5
E
450.1989
17.1247
6
E
529.3571
4.2173
7
E
529.3576
4.2174
8
A1
588.7351
12.7581
9
A1
771.1924
93.3602
10
A1
873.4679
0.0987
11
A2
1013.3798
0.0000
12
E
1046.9432
59.3765
13
E
1046.9433
59.3788
14
E
1341.2527
170.8772
15
E
1341.2539
170.8742
16
E
1480.9974
3.1217
17
E
1480.9986
3.1224
18
A1
1504.8924
2.2572
19
E
2867.3627
241.4891
20
E
2867.3627
241.4887
21
A2
2889.6396
0.0000
22
A1
2911.6536
77.8458
23
E
2918.2028
464.7635
24
E
2918.2028
464.7568
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS."