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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: B2PLYP=FULLultrafine/TZVP

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=FULLultrafine/TZVP
 hartrees
Energy at 0K-158.333540
Energy at 298.15K 
HF Energy-158.110815
Nuclear repulsion energy130.762787
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=FULLultrafine/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 117 117 0.01      
Au 226 226 0.00      
Bg 260 260 0.00      
Bu 261 261 0.00      
Ag 429 429 0.00      
Au 748 748 2.36      
Bg 824 824 0.00      
Ag 852 852 0.00      
Au 975 975 0.71      
Bu 991 991 4.97      
Bu 1030 1030 0.06      
Ag 1079 1079 0.00      
Ag 1186 1186 0.00      
Bg 1227 1227 0.00      
Au 1305 1305 0.27      
Bu 1340 1340 2.54      
Bg 1346 1346 0.00      
Ag 1415 1415 0.00      
Ag 1431 1431 0.00      
Bu 1433 1433 5.70      
Ag 1505 1505 0.00      
Bu 1509 1509 1.80      
Bg 1517 1517 0.00      
Au 1518 1518 14.79      
Ag 1523 1523 0.00      
Bu 1529 1529 9.17      
Ag 3036 3036 0.00      
Bu 3044 3044 38.39      
Bu 3051 3051 87.35      
Ag 3051 3051 0.00      
Bg 3062 3062 0.00      
Au 3084 3084 19.87      
Bg 3118 3118 0.00      
Au 3122 3122 117.23      
Ag 3123 3123 0.00      
Bu 3124 3124 79.86      

Unscaled Zero Point Vibrational Energy (zpe) 29195.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29195.6 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=FULLultrafine/TZVP
ABC
0.78720 0.12123 0.11387

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.421 0.637 0.000
C2 0.421 -0.637 0.000
C3 0.421 1.911 0.000
C4 -0.421 -1.911 0.000
H5 -1.076 0.632 0.875
H6 -1.076 0.632 -0.875
H7 1.076 -0.632 0.875
H8 1.076 -0.632 -0.875
H9 -0.206 2.803 0.000
H10 1.063 1.955 0.881
H11 1.063 1.955 -0.881
H12 0.206 -2.803 0.000
H13 -1.063 -1.955 0.881
H14 -1.063 -1.955 -0.881

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52711.52642.54801.09371.09372.14932.14932.17692.17112.17113.49722.81192.8119
C21.52712.54801.52642.14932.14931.09371.09373.49722.81192.81192.17692.17112.1711
C31.52642.54803.91312.15442.15442.76852.76851.09051.09141.09144.71924.23314.2331
C42.54801.52643.91312.76852.76852.15442.15444.71924.23314.23311.09051.09141.0914
H51.09372.14932.15442.76851.75062.49693.04952.49752.51523.06773.77032.58713.1269
H61.09372.14932.15442.76851.75063.04952.49692.49753.06772.51523.77033.12692.5871
H72.14931.09372.76852.15442.49693.04951.75063.77032.58713.12692.49752.51523.0677
H82.14931.09372.76852.15443.04952.49691.75063.77033.12692.58712.49753.06772.5152
H92.17693.49721.09054.71922.49752.49753.77033.77031.76271.76275.62204.91434.9143
H102.17112.81191.09144.23312.51523.06772.58713.12691.76271.76224.91434.45014.7863
H112.17112.81191.09144.23313.06772.51523.12692.58711.76271.76224.91434.78634.4501
H123.49722.17694.71921.09053.77033.77032.49752.49755.62204.91434.91431.76271.7627
H132.81192.17114.23311.09142.58713.12692.51523.06774.91434.45014.78631.76271.7622
H142.81192.17114.23311.09143.12692.58713.06772.51524.91434.78634.45011.76271.7622

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.122 C1 C2 H7 109.067
C1 C2 H8 109.067 C1 C3 H9 111.498
C1 C3 H11 110.975 C1 C3 H12 30.837
C2 C1 C3 113.122 C2 C1 H5 109.067
C2 C1 H6 109.067 C2 C4 H10 17.233
C2 C4 H13 110.975 C2 C4 H14 110.975
C3 C1 H5 109.518 C3 C1 H6 109.518
C4 C2 H7 109.518 C4 C2 H8 109.518
H5 C1 H6 106.320 H7 C2 H8 106.320
H9 C3 H11 107.779 H9 C3 H12 142.334
H10 C4 H13 94.298 H10 C4 H14 114.269
H11 C3 H12 93.834 H13 C4 H14 107.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-158.109394
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=FULLultrafine/TZVP
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 3134 3134 39.84      
2 A 3119 3119 0.97      
3 A 3077 3077 28.38      
4 A 3054 3054 25.78      
5 A 3040 3040 20.13      
6 A 1529 1529 0.69      
7 A 1522 1522 5.86      
8 A 1504 1504 0.00      
9 A 1433 1433 3.79      
10 A 1397 1397 0.57      
11 A 1329 1329 0.28      
12 A 1213 1213 0.08      
13 A 1100 1100 0.14      
14 A 1005 1005 0.27      
15 A 844 844 0.04      
16 A 806 806 1.21      
17 A 325 325 0.00      
18 A 265 265 0.00      
19 A 114 114 0.01      
20 B 3127 3127 54.30      
21 B 3121 3121 89.03      
22 B 3081 3081 28.72      
23 B 3052 3052 25.31      
24 B 3041 3041 29.54      
25 B 1524 1524 11.52      
26 B 1516 1516 8.83      
27 B 1502 1502 0.47      
28 B 1434 1434 7.03      
29 B 1392 1392 1.78      
30 B 1306 1306 0.32      
31 B 1170 1170 1.94      
32 B 984 984 0.77      
33 B 976 976 2.57      
34 B 758 758 2.85      
35 B 440 440 0.20      
36 B 214 214 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29224.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29224.1 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 B2PLYP=FULLultrafine/TZVP
ABC
0.78720 0.12123 0.11387

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability