WebMO Job Summary
200941: 4-methyl-2-pentyne, 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
6
H
10
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-234.606753637 Hartree
ZPE
0.142075 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-234.457464 Hartree
Enthalpy
-234.456519 Hartree
Free Energy
-234.495496 Hartree
C
v
25.355 cal/mol-K
Entropy
82.034 cal/mol-K
Dipole Moment
0.1092 Debye
Server
batch (203330)
CPU time
343.1 sec
Geometry Sequence Energies
Step
Energy
0
-234.599714569
1
-234.606057954
2
-234.602558756
3
-234.606424121
4
-234.605871555
5
-234.606583932
6
-234.606478572
7
-234.606752442
8
-234.606753637
9
-234.606753637
10
-234.606753637
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.45223
0.24857963572
b
1.69687
0.05660149062
c
1.47066
0.04905593722
Partial Charges
Atom
Symbol
Charge
1
C
-0.573588
2
C
-0.008810
3
C
0.093551
4
C
-0.214154
5
C
-0.433248
6
H
0.152792
7
H
0.140941
8
H
0.150650
9
C
-0.433249
10
H
0.152795
11
H
0.150649
12
H
0.140934
13
H
0.153091
14
H
0.175848
15
H
0.175857
16
H
0.175941
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
-19.4519
0.0001
2
A
115.1228
1.7034
3
A
142.9198
3.1758
4
A
240.3388
0.0012
5
A
267.8259
1.1777
6
A
297.8700
4.6724
7
A
310.7063
1.4108
8
A
361.5027
0.2093
9
A
512.4596
0.6140
10
A
537.0412
1.8520
11
A
686.0773
0.0535
12
A
885.4927
0.8777
13
A
942.6755
1.1723
14
A
971.9560
0.0009
15
A
1067.9726
2.0428
16
A
1070.9004
1.6408
17
A
1078.1299
2.8935
18
A
1132.3448
2.2698
19
A
1164.7677
0.6977
20
A
1222.4401
3.1695
21
A
1344.4972
2.1657
22
A
1370.7040
30.2147
23
A
1422.5357
1.8159
24
A
1443.1013
1.5781
25
A
1445.7178
6.6927
26
A
1509.9033
6.1036
27
A
1510.0672
5.6803
28
A
1517.2125
1.3454
29
A
1520.1603
0.6848
30
A
1529.3875
5.1259
31
A
1540.0140
4.2505
32
A
2366.7592
0.2405
33
A
3011.0508
21.5017
34
A
3035.8402
42.1740
35
A
3047.9036
23.8512
36
A
3052.3463
31.8788
37
A
3095.1781
15.1937
38
A
3095.4453
15.2370
39
A
3116.0215
1.1546
40
A
3121.9869
67.5593
41
A
3128.9231
23.1733
42
A
3130.6089
36.1042
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Children are likely to live up to what you believe of them. -- Lady Bird Johnson