WebMO Job Summary
200927: Cyclopropane, 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
3
H
6
Symmetry
D3H
Basis
6-31G(d)
RB3LYP Energy
-117.895205121 Hartree
ZPE
0.081738 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-117.810110 Hartree
Enthalpy
-117.809166 Hartree
Free Energy
-117.836065 Hartree
C
v
10.931 cal/mol-K
Entropy
56.613 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (203316)
CPU time
18.6 sec
Geometry Sequence Energies
Step
Energy
0
-117.884995090
1
-117.894756489
2
-117.895169191
3
-117.895200287
4
-117.895205121
5
-117.895205121
6
-117.895205121
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
20.09089
0.67015995446
b
20.09089
0.67015995446
c
12.54891
0.41858658099
Partial Charges
Atom
Symbol
Charge
1
C
-0.300006
2
C
-0.300006
3
C
-0.300006
4
H
0.150003
5
H
0.150003
6
H
0.150003
7
H
0.150003
8
H
0.150003
9
H
0.150003
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
E"
742.9178
0.0000
2
E"
742.9280
0.0000
3
A2"
867.3842
0.4755
4
E'
894.6703
16.9331
5
E'
894.6716
16.9313
6
E'
1070.0675
8.4022
7
E'
1070.0677
8.4013
8
A2'
1091.8792
0.0000
9
A1"
1162.7405
0.0000
10
E"
1225.8249
0.0000
11
E"
1225.8255
0.0000
12
A1'
1227.6105
0.0000
13
E'
1499.4053
0.3162
14
E'
1499.4065
0.3160
15
A1'
1547.5833
0.0000
16
E'
3145.0150
29.1449
17
E'
3145.0179
29.1459
18
A1'
3152.5970
0.0000
19
E"
3217.5514
0.0000
20
E"
3217.5550
0.0000
21
A2"
3238.0597
41.7472
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN