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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-158.324774
Energy at 298.15K-158.335428
HF Energy-158.099106
Nuclear repulsion energy130.532673
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 B2PLYP=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 121 121 0.01      
Au 223 223 0.00      
Bu 259 259 0.01      
Bg 259 259 0.00      
Ag 427 427 0.00      
Au 745 745 2.82      
Bg 821 821 0.00      
Ag 852 852 0.00      
Au 972 972 0.88      
Bu 988 988 5.62      
Bu 1032 1032 0.07      
Ag 1082 1082 0.00      
Ag 1181 1181 0.00      
Bg 1223 1223 0.00      
Au 1304 1304 0.18      
Bu 1333 1333 2.38      
Bg 1345 1345 0.00      
Ag 1411 1411 0.00      
Ag 1425 1425 0.00      
Bu 1427 1427 5.88      
Ag 1503 1503 0.00      
Bu 1508 1508 1.90      
Bg 1515 1515 0.00      
Au 1516 1516 14.77      
Ag 1521 1521 0.00      
Bu 1527 1527 8.34      
Ag 3033 3033 0.00      
Bu 3040 3040 41.29      
Bu 3047 3047 86.86      
Ag 3048 3048 0.00      
Bg 3058 3058 0.00      
Au 3080 3080 21.45      
Bg 3115 3115 0.00      
Au 3119 3119 122.66      
Ag 3120 3120 0.00      
Bu 3121 3121 83.19      

Unscaled Zero Point Vibrational Energy (zpe) 29150.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29150.6 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 B2PLYP=FULL/6-311G**
ABC
0.78399 0.12084 0.11350

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=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 1.914 0.000
C4 -0.422 -1.914 0.000
H5 -1.079 0.633 0.877
H6 -1.079 0.633 -0.877
H7 1.079 -0.633 0.877
H8 1.079 -0.633 -0.877
H9 -0.206 2.808 0.000
H10 1.065 1.957 0.883
H11 1.065 1.957 -0.883
H12 0.206 -2.808 0.000
H13 -1.065 -1.957 0.883
H14 -1.065 -1.957 -0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53001.52902.55231.09581.09582.15342.15342.18052.17472.17473.50322.81602.8160
C21.53002.55231.52902.15342.15341.09581.09583.50322.81602.81602.18052.17472.1747
C31.52902.55233.91962.15872.15872.77292.77291.09241.09341.09344.72704.23974.2397
C42.55231.52903.91962.77292.77292.15872.15874.72704.23974.23971.09241.09341.0934
H51.09582.15342.15872.77291.75332.50223.05532.50222.52013.07343.77672.59043.1314
H61.09582.15342.15872.77291.75333.05532.50222.50223.07342.52013.77673.13142.5904
H72.15341.09582.77292.15872.50223.05531.75333.77672.59043.13142.50222.52013.0734
H82.15341.09582.77292.15873.05532.50221.75333.77673.13142.59042.50223.07342.5201
H92.18053.50321.09244.72702.50222.50223.77673.77671.76621.76625.63154.92204.9220
H102.17472.81601.09344.23972.52013.07342.59043.13141.76621.76544.92204.45664.7935
H112.17472.81601.09344.23973.07342.52013.13142.59041.76621.76544.92204.79354.4566
H123.50322.18054.72701.09243.77673.77672.50222.50225.63154.92204.92201.76621.7662
H132.81602.17474.23971.09342.59043.13142.52013.07344.92204.45664.79351.76621.7654
H142.81602.17474.23971.09343.13142.59043.07342.52014.92204.79354.45661.76621.7654

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.096 C1 C2 H7 109.072
C1 C2 H8 109.072 C1 C3 H9 111.483
C1 C3 H11 110.955 C1 C3 H12 30.849
C2 C1 C3 113.096 C2 C1 H5 109.072
C2 C1 H6 109.072 C2 C4 H10 17.238
C2 C4 H13 110.955 C2 C4 H14 110.955
C3 C1 H5 109.552 C3 C1 H6 109.552
C4 C2 H7 109.552 C4 C2 H8 109.552
H5 C1 H6 106.267 H7 C2 H8 106.267
H9 C3 H11 107.809 H9 C3 H12 142.331
H10 C4 H13 94.272 H10 C4 H14 114.246
H11 C3 H12 93.803 H13 C4 H14 107.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULL/6-311G**
 hartrees
Energy at 0K-158.323639
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 B2PLYP=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 3131 3131 41.65      
2 A 3117 3117 1.15      
3 A 3073 3073 28.82      
4 A 3051 3051 25.31      
5 A 3037 3037 21.19      
6 A 1528 1528 1.08      
7 A 1521 1521 5.22      
8 A 1503 1503 0.02      
9 A 1428 1428 3.94      
10 A 1393 1393 0.43      
11 A 1326 1326 0.29      
12 A 1208 1208 0.05      
13 A 1102 1102 0.12      
14 A 1003 1003 0.23      
15 A 844 844 0.02      
16 A 804 804 1.43      
17 A 323 323 0.01      
18 A 268 268 0.01      
19 A 111 111 0.01      
20 B 3124 3124 57.06      
21 B 3118 3118 92.44      
22 B 3077 3077 30.50      
23 B 3049 3049 25.41      
24 B 3037 3037 30.13      
25 B 1522 1522 10.75      
26 B 1514 1514 9.34      
27 B 1500 1500 0.39      
28 B 1429 1429 6.81      
29 B 1385 1385 1.73      
30 B 1303 1303 0.35      
31 B 1166 1166 2.13      
32 B 980 980 0.13      
33 B 977 977 3.62      
34 B 756 756 3.30      
35 B 436 436 0.28      
36 B 215 215 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 29179.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29179.4 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 B2PLYP=FULL/6-311G**
ABC
0.78399 0.12084 0.11350

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-311G**

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability