WebMO Job Summary
316747: C5H8O Isomer 2 lowest energy conformer, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
5
H
8
O
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-270.612240163 Hartree
ZPE
0.118042 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-270.487166 Hartree
Enthalpy
-270.486222 Hartree
Free Energy
-270.525184 Hartree
C
v
24.550 cal/mol-K
Entropy
82.002 cal/mol-K
Dipole Moment
0.9270 Debye
Server
class (318156)
CPU time
1752.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-270.610605919
1
-270.612180169
2
-270.612238571
3
-270.612239942
4
-270.612240113
5
-270.612240163
6
-270.612240163
7
-270.612240163
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
15.71190
0.52409257073
b
1.33731
0.04460786001
c
1.31096
0.04372891862
Partial Charges
Atom
Symbol
Charge
1
C
0.056509
2
C
-0.303493
3
C
0.122168
4
C
-0.336802
5
H
0.091673
6
H
0.084947
7
C
-0.036497
8
O
-0.384579
9
H
0.268223
10
H
0.090595
11
H
0.061567
12
H
0.082169
13
H
0.101981
14
H
0.101538
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
80.2639
0.2638
2
A
95.5815
1.0573
3
A
201.9943
9.5838
4
A
287.0314
9.9424
5
A
374.3572
16.7100
6
A
399.6834
5.4237
7
A
436.9775
62.0642
8
A
535.6735
6.5299
9
A
677.7852
6.6833
10
A
825.5084
11.0941
11
A
895.2758
3.4053
12
A
934.8719
4.2345
13
A
947.4206
49.0405
14
A
962.2273
53.7819
15
A
1027.1228
6.8365
16
A
1061.9360
48.4491
17
A
1125.5537
225.0059
18
A
1130.7548
17.6417
19
A
1220.1533
1.4651
20
A
1275.6458
27.1889
21
A
1316.1212
2.6687
22
A
1330.6568
2.8969
23
A
1338.1562
8.8577
24
A
1401.2843
17.4799
25
A
1454.1739
2.6881
26
A
1474.8829
7.7268
27
A
1693.9680
3.5889
28
A
1717.2122
158.8463
29
A
3002.8716
24.1843
30
A
3035.8801
16.7441
31
A
3116.3537
21.8879
32
A
3120.8637
17.7829
33
A
3127.4849
3.6755
34
A
3179.0013
9.8788
35
A
3206.7153
15.2458
36
A
3802.8471
41.7267
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.