WebMO Job Summary
324173: Vinyl propionate, 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
5
H
8
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-345.785481576 Hartree
ZPE
0.123499 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-345.653898 Hartree
Enthalpy
-345.652954 Hartree
Free Energy
-345.695169 Hartree
C
v
27.361 cal/mol-K
Entropy
88.850 cal/mol-K
Dipole Moment
1.5702 Debye
Server
batch (331926)
CPU time
239.5 sec
Geometry Sequence Energies
Step
Energy
0
-345.776019798
1
-345.784490979
2
-345.785385624
3
-345.785475366
4
-345.785481576
5
-345.785481576
6
-345.785481576
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.76041
0.29221582352
b
1.32587
0.04422626269
c
1.16811
0.03896395552
Partial Charges
Atom
Symbol
Charge
1
C
-0.360487
2
C
0.628361
3
O
-0.461058
4
O
-0.460053
5
C
0.155042
6
C
-0.388529
7
H
0.154549
8
H
0.154873
9
H
0.182510
10
C
-0.437889
11
H
0.164671
12
H
0.164671
13
H
0.146580
14
H
0.178380
15
H
0.178380
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
40.5188
0.0762
2
A"
94.0644
0.6807
3
A"
131.7597
4.3285
4
A'
163.7392
1.5180
5
A"
220.5296
1.4095
6
A'
297.0551
15.9561
7
A'
402.0262
0.2840
8
A'
471.2304
0.0966
9
A"
563.1891
2.7151
10
A'
675.7200
3.3752
11
A"
726.0509
1.3968
12
A"
816.3386
9.6864
13
A'
871.6442
10.2479
14
A"
883.4474
48.3655
15
A'
958.7194
2.2786
16
A"
1005.9738
20.7585
17
A'
1035.8972
2.4280
18
A'
1106.3447
10.2580
19
A"
1119.3414
0.3438
20
A'
1177.7586
8.3221
21
A'
1205.9636
754.5477
22
A"
1293.6098
0.0244
23
A'
1330.8691
9.5591
24
A'
1399.7401
74.0406
25
A'
1444.2048
0.4263
26
A'
1447.5702
2.7730
27
A'
1491.1134
11.6990
28
A"
1525.8545
5.9841
29
A'
1531.0898
10.4591
30
A'
1735.9931
70.3652
31
A'
1840.1022
233.6954
32
A'
3053.6377
12.7794
33
A'
3068.7384
22.1166
34
A"
3083.0285
5.4020
35
A'
3137.9245
22.8770
36
A"
3143.3965
22.4376
37
A'
3190.4806
0.2486
38
A'
3244.8719
8.6340
39
A'
3280.1484
6.6402
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII