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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP3=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes Anti 1Ag
1 2 no Gauche 1A

Conformer 1 (Anti)

Jump to S1C2
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-158.009454
Energy at 298.15K-158.020144
HF Energy-157.325327
Nuclear repulsion energy130.522176
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 119 119 0.00      
Au 229 229 0.01      
Bg 262 262 0.00      
Bu 266 266 0.01      
Ag 436 436 0.00      
Au 738 738 3.63      
Bg 826 826 0.00      
Ag 867 867 0.00      
Au 983 983 1.01      
Bu 997 997 7.13      
Bu 1057 1057 0.10      
Ag 1108 1108 0.00      
Ag 1198 1198 0.00      
Bg 1243 1243 0.00      
Au 1323 1323 0.14      
Bu 1350 1350 0.50      
Bg 1366 1366 0.00      
Ag 1439 1439 0.00      
Ag 1456 1456 0.00      
Bu 1457 1457 11.39      
Bu 1530 1530 3.88      
Ag 1530 1530 0.00      
Bg 1538 1538 0.00      
Au 1540 1540 19.24      
Ag 1542 1542 0.00      
Bu 1552 1552 12.06      
Ag 3062 3062 0.00      
Bu 3068 3068 20.66      
Bu 3070 3070 97.57      
Ag 3070 3070 0.00      
Bg 3091 3091 0.00      
Au 3112 3112 17.82      
Bg 3143 3143 0.00      
Au 3147 3147 114.90      
Ag 3149 3149 0.00      
Bu 3150 3150 75.06      

Unscaled Zero Point Vibrational Energy (zpe) 29506.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29506.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G*
ABC
0.78215 0.12100 0.11362

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.638 0.000
C2 0.422 -0.638 0.000
C3 0.422 1.912 0.000
C4 -0.422 -1.912 0.000
H5 -1.080 0.632 0.878
H6 -1.080 0.632 -0.878
H7 1.080 -0.632 0.878
H8 1.080 -0.632 -0.878
H9 -0.204 2.808 0.000
H10 1.067 1.955 0.884
H11 1.067 1.955 -0.884
H12 0.204 -2.808 0.000
H13 -1.067 -1.955 0.884
H14 -1.067 -1.955 -0.884

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52971.52902.55001.09691.09692.15412.15412.18172.17542.17543.50272.81372.8137
C21.52972.55001.52902.15412.15411.09691.09693.50272.81372.81372.18172.17542.1754
C31.52902.55003.91672.16032.16032.77072.77071.09351.09441.09444.72584.23704.2370
C42.55001.52903.91672.77072.77072.16032.16034.72584.23704.23701.09351.09441.0944
H51.09692.15412.16032.77071.75542.50313.05732.50492.52173.07593.77592.58693.1295
H61.09692.15412.16032.77071.75543.05732.50312.50493.07592.52173.77593.12952.5869
H72.15411.09692.77072.16032.50313.05731.75543.77592.58693.12952.50492.52173.0759
H82.15411.09692.77072.16033.05732.50311.75543.77593.12952.58692.50493.07592.5217
H92.18173.50271.09354.72582.50492.50493.77593.77591.76771.76775.63184.92074.9207
H102.17542.81371.09444.23702.52173.07592.58693.12951.76771.76704.92074.45384.7915
H112.17542.81371.09444.23703.07592.52173.12952.58691.76771.76704.92074.79154.4538
H123.50272.18174.72581.09353.77593.77592.50492.50495.63184.92074.92071.76771.7677
H132.81372.17544.23701.09442.58693.12952.52173.07594.92074.45384.79151.76771.7670
H142.81372.17544.23701.09443.12952.58693.07592.52174.92074.79154.45381.76771.7670

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.960 C1 C2 H7 109.078
C1 C2 H8 109.078 C1 C3 H9 111.512
C1 C3 H11 110.956 C1 C3 H12 30.886
C2 C1 C3 112.960 C2 C1 H5 109.078
C2 C1 H6 109.078 C2 C4 H10 17.265
C2 C4 H13 110.956 C2 C4 H14 110.956
C3 C1 H5 109.609 C3 C1 H6 109.609
C4 C2 H7 109.609 C4 C2 H8 109.609
H5 C1 H6 106.285 H7 C2 H8 106.285
H9 C3 H11 107.793 H9 C3 H12 142.397
H10 C4 H13 94.247 H10 C4 H14 114.252
H11 C3 H12 93.783 H13 C4 H14 107.666
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP3=FULL/6-311G*
 hartrees
Energy at 0K-158.008428
Energy at 298.15K 
Nuclear repulsion energy 
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-311G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3160 3160 35.21      
2 A 3145 3145 0.80      
3 A 3104 3104 25.43      
4 A 3073 3073 19.09      
5 A 3067 3067 26.65      
6 A 1553 1553 1.11      
7 A 1548 1548 6.93      
8 A 1528 1528 0.50      
9 A 1458 1458 7.41      
10 A 1420 1420 0.02      
11 A 1344 1344 0.62      
12 A 1229 1229 0.06      
13 A 1126 1126 0.12      
14 A 1017 1017 0.20      
15 A 856 856 0.01      
16 A 815 815 1.86      
17 A 322 322 0.01      
18 A 283 283 0.03      
19 A 116 116 0.01      
20 B 3152 3152 55.36      
21 B 3146 3146 85.84      
22 B 3110 3110 24.77      
23 B 3071 3071 22.70      
24 B 3065 3065 28.22      
25 B 1547 1547 18.91      
26 B 1538 1538 8.99      
27 B 1528 1528 1.07      
28 B 1459 1459 8.21      
29 B 1406 1406 0.34      
30 B 1321 1321 0.21      
31 B 1182 1182 2.48      
32 B 1000 1000 0.74      
33 B 986 986 3.63      
34 B 758 758 4.19      
35 B 449 449 0.31      
36 B 215 215 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29548.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29548.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-311G*
ABC
0.78215 0.12100 0.11362

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability