WebMO Job Summary
80442: cyclobutane (planar D4h), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
8
Symmetry
D4H
Basis
6-31G(d)
RB3LYP Energy
-157.211837574 Hartree
ZPE
0.111030 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-157.097260 Hartree
Enthalpy
-157.096316 Hartree
Free Energy
-157.124532 Hartree
C
v
12.640 cal/mol-K
Entropy
59.385 cal/mol-K
Dipole Moment
0.0000 Debye
Server
chem344 (367032)
CPU time
43.7 sec
Geometry Sequence Energies
Step
Energy
0
-157.206323886
1
-157.211672126
2
-157.211823381
3
-157.211837574
4
-157.211837574
5
-157.211837574
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
10.59591
0.35344151320
b
10.59591
0.35344151320
c
6.10541
0.20365455625
Partial Charges
Atom
Symbol
Charge
1
C
-0.272451
2
C
-0.272451
3
C
-0.272451
4
C
-0.272451
5
H
0.136226
6
H
0.136226
7
H
0.136226
8
H
0.136226
9
H
0.136226
10
H
0.136226
11
H
0.136226
12
H
0.136226
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B2U
-137.7422
0.0000
2
EG
743.0859
0.0000
3
EG
743.0859
0.0000
4
A2U
749.0333
2.9130
5
B1G
758.6182
0.0000
6
EU
925.4812
1.3505
7
EU
925.4812
1.3505
8
B2G
983.0837
0.0000
9
B1U
985.7252
0.0000
10
A1G
1010.7547
0.0000
11
B2U
1172.1342
0.0000
12
A1U
1247.7144
0.0000
13
B2G
1248.5295
0.0000
14
EG
1266.4180
0.0000
15
EG
1266.4180
0.0000
16
A2G
1277.6980
0.0000
17
EU
1307.5905
0.1375
18
EU
1307.5905
0.1375
19
B1G
1509.4270
0.0000
20
EU
1512.6032
0.3148
21
EU
1512.6032
0.3148
22
A1G
1548.1866
0.0000
23
B1G
3065.4091
0.0000
24
EU
3068.2873
97.6482
25
EU
3068.2873
97.6482
26
A1G
3079.8687
0.0000
27
B2U
3093.5120
0.0000
28
EG
3113.2921
0.0000
29
EG
3113.2921
0.0000
30
A2U
3133.5366
115.4330
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS