WebMO Job Summary
359587: S-2-butanol (C4H10O), Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N MP2/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
10
O
Symmetry
C1
Basis
6-31G(d)
RHF Energy
-232.147945314 Hartree
MP2 Energy
-232.85563459287 Hartree
ZPE
0.140294 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-232.708765 Hartree
Enthalpy
-232.707821 Hartree
Free Energy
-232.744733 Hartree
C
v
23.201 cal/mol-K
Entropy
77.688 cal/mol-K
Dipole Moment
1.8227 Debye
Server
batch (369306)
CPU time
243.6 sec
Geometry Sequence Energies
Step
Energy
0
-232.143344914
1
-232.148119976
2
-232.148028476
3
-232.147928558
4
-232.147818312
5
-232.147866384
6
-232.147931856
7
-232.147945314
8
-232.147945314
9
-232.147945314
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.00321
0.26695835023
b
3.45900
0.11537982053
c
2.68447
0.08954428066
Partial Charges
Atom
Symbol
Charge
1
C
-0.478406
2
C
-0.319924
3
C
0.165257
4
C
-0.492230
5
H
0.181193
6
H
0.144572
7
H
0.160845
8
H
0.167326
9
O
-0.746273
10
H
0.424854
11
H
0.139787
12
H
0.156860
13
H
0.156604
14
H
0.158228
15
H
0.181306
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
123.2282
0.1457
2
A
231.4301
0.0861
3
A
250.0677
2.0537
4
A
268.5377
0.4572
5
A
316.1584
119.0343
6
A
385.3609
13.7438
7
A
475.2316
8.0800
8
A
509.8909
11.9585
9
A
800.2483
0.5648
10
A
847.0132
7.0737
11
A
957.6135
11.5873
12
A
1008.7372
10.4210
13
A
1037.3642
18.8983
14
A
1089.4310
0.8151
15
A
1121.3819
72.1777
16
A
1178.9115
18.6330
17
A
1228.0195
12.6065
18
A
1303.6195
5.1051
19
A
1367.8877
3.5719
20
A
1382.7397
3.9534
21
A
1443.9823
4.5555
22
A
1449.8405
31.9458
23
A
1462.9839
21.4893
24
A
1471.1974
5.8559
25
A
1544.8872
0.3830
26
A
1556.8698
5.6895
27
A
1559.3942
0.9068
28
A
1561.6065
10.9991
29
A
1572.2589
6.7907
30
A
3075.8841
18.7282
31
A
3095.4531
14.2385
32
A
3110.1386
20.1724
33
A
3119.8460
18.6722
34
A
3136.7737
27.1260
35
A
3182.6329
30.0569
36
A
3191.9462
32.6325
37
A
3208.2160
16.4961
38
A
3217.3825
18.6070
39
A
3737.6937
14.4740
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI