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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP3=FULL/6-31G

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/6-31G
 hartrees
Energy at 0K-157.650332
Energy at 298.15K-157.661039
HF Energy-157.232518
Nuclear repulsion energy129.282390
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/6-31G
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 0.00      
Au 224 224 0.00      
Bg 260 260 0.00      
Bu 267 267 0.05      
Ag 436 436 0.00      
Au 756 756 3.31      
Bg 848 848 0.00      
Ag 857 857 0.00      
Au 1003 1003 1.05      
Bu 1015 1015 5.24      
Bu 1043 1043 1.83      
Ag 1097 1097 0.00      
Ag 1211 1211 0.00      
Bg 1277 1277 0.00      
Au 1339 1339 0.21      
Bg 1369 1369 0.00      
Bu 1386 1386 1.45      
Ag 1447 1447 0.00      
Ag 1483 1483 0.00      
Bu 1484 1484 6.94      
Ag 1559 1559 0.00      
Bu 1560 1560 3.18      
Au 1565 1565 13.02      
Bg 1565 1565 0.00      
Ag 1568 1568 0.00      
Bu 1579 1579 6.16      
Ag 3023 3023 0.00      
Bu 3030 3030 62.15      
Bu 3040 3040 59.17      
Ag 3042 3042 0.00      
Bg 3048 3048 0.00      
Au 3071 3071 29.34      
Bg 3111 3111 0.00      
Au 3115 3115 123.79      
Ag 3117 3117 0.00      
Bu 3118 3118 87.45      

Unscaled Zero Point Vibrational Energy (zpe) 29514.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29514.8 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/6-31G
ABC
0.76899 0.11838 0.11118

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.427 0.646 0.000
C2 0.427 -0.646 0.000
C3 0.427 1.935 0.000
C4 -0.427 -1.935 0.000
H5 -1.088 0.639 0.884
H6 -1.088 0.639 -0.884
H7 1.088 -0.639 0.884
H8 1.088 -0.639 -0.884
H9 -0.207 2.834 0.000
H10 1.074 1.973 0.890
H11 1.074 1.973 -0.890
H12 0.207 -2.834 0.000
H13 -1.074 -1.973 0.890
H14 -1.074 -1.973 -0.890

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.54791.54632.58031.10401.10402.17392.17392.19912.19272.19273.53662.84072.8407
C21.54792.58031.54632.17392.17391.10401.10403.53662.84072.84072.19912.19272.1927
C31.54632.58033.96262.18082.18082.80032.80031.10021.10131.10134.77354.27994.2799
C42.58031.54633.96262.80032.80032.18082.18084.77354.27994.27991.10021.10131.1013
H51.10402.17392.18082.80031.76872.52283.08112.52482.54033.09893.81022.61213.1580
H61.10402.17392.18082.80031.76873.08112.52282.52483.09892.54033.81023.15802.6121
H72.17391.10402.80032.18082.52283.08111.76873.81022.61213.15802.52482.54033.0989
H82.17391.10402.80032.18083.08112.52281.76873.81023.15802.61212.52483.09892.5403
H92.19913.53661.10024.77352.52482.52483.81023.81021.78181.78185.68254.96494.9649
H102.19272.84071.10134.27992.54033.09892.61213.15801.78181.78084.96494.49314.8331
H112.19272.84071.10134.27993.09892.54033.15802.61211.78181.78084.96494.83314.4931
H123.53662.19914.77351.10023.81023.81022.52482.52485.68254.96494.96491.78181.7818
H132.84072.19274.27991.10132.61213.15802.54033.09894.96494.49314.83311.78181.7808
H142.84072.19274.27991.10133.15802.61213.09892.54034.96494.83314.49311.78181.7808

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.010 C1 C2 H7 108.967
C1 C2 H8 108.967 C1 C3 H9 111.273
C1 C3 H11 110.701 C1 C3 H12 30.880
C2 C1 C3 113.010 C2 C1 H5 108.967
C2 C1 H6 108.967 C2 C4 H10 17.272
C2 C4 H13 110.701 C2 C4 H14 110.701
C3 C1 H5 109.611 C3 C1 H6 109.611
C4 C2 H7 109.611 C4 C2 H8 109.611
H5 C1 H6 106.460 H7 C2 H8 106.460
H9 C3 H11 108.067 H9 C3 H12 142.153
H10 C4 H13 93.996 H10 C4 H14 113.961
H11 C3 H12 93.551 H13 C4 H14 107.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP3=FULL/6-31G
 hartrees
Energy at 0K-157.649133
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/6-31G
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 3127 3127 42.36      
2 A 3113 3113 1.10      
3 A 3062 3062 26.95      
4 A 3045 3045 25.04      
5 A 3028 3028 22.68      
6 A 1576 1576 1.69      
7 A 1571 1571 4.07      
8 A 1556 1556 0.04      
9 A 1486 1486 4.02      
10 A 1425 1425 0.67      
11 A 1354 1354 0.35      
12 A 1255 1255 0.07      
13 A 1124 1124 0.04      
14 A 1027 1027 0.26      
15 A 857 857 0.31      
16 A 816 816 1.25      
17 A 326 326 0.03      
18 A 265 265 0.01      
19 A 110 110 0.01      
20 B 3119 3119 61.86      
21 B 3115 3115 96.19      
22 B 3067 3067 35.48      
23 B 3042 3042 23.62      
24 B 3025 3025 28.56      
25 B 1572 1572 11.14      
26 B 1565 1565 6.70      
27 B 1557 1557 0.98      
28 B 1480 1480 5.92      
29 B 1440 1440 2.27      
30 B 1338 1338 0.12      
31 B 1201 1201 2.45      
32 B 1011 1011 2.50      
33 B 987 987 1.56      
34 B 774 774 3.79      
35 B 449 449 0.41      
36 B 218 218 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29540.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29540.2 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/6-31G
ABC
0.76899 0.11838 0.11118

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability