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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD(T)/cc-pVTZ

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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-158.153790
Energy at 298.15K-158.164381
HF Energy-157.355373
Nuclear repulsion energy130.693798
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 CCSD(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 111 108        
Au 217 211        
Bu 252 246        
Bg 253 247        
Ag 422 411        
Au 732 714        
Bg 806 786        
Ag 849 828        
Au 957 933        
Bu 978 953        
Bu 1033 1007        
Ag 1083 1056        
Ag 1175 1145        
Bg 1212 1182        
Au 1290 1258        
Bu 1319 1286        
Bg 1332 1299        
Ag 1398 1363        
Ag 1412 1377        
Bu 1414 1379        
Ag 1491 1453        
Bu 1496 1459        
Bg 1505 1467        
Au 1507 1469        
Ag 1510 1472        
Bu 1515 1477        
Ag 3016 2940        
Bu 3023 2947        
Bu 3028 2952        
Ag 3029 2953        
Bg 3041 2965        
Au 3063 2986        
Bg 3098 3020        
Au 3102 3023        
Ag 3105 3027        
Bu 3106 3027        

Unscaled Zero Point Vibrational Energy (zpe) 28940.6 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 28211.3 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 CCSD(T)/cc-pVTZ
ABC
0.78107 0.12157 0.11408

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.424 0.636 0.000
C2 0.424 -0.636 0.000
C3 0.424 1.908 0.000
C4 -0.424 -1.908 0.000
H5 -1.081 0.630 0.877
H6 -1.081 0.630 -0.877
H7 1.081 -0.630 0.877
H8 1.081 -0.630 -0.877
H9 -0.197 2.806 0.000
H10 1.068 1.945 0.882
H11 1.068 1.945 -0.882
H12 0.197 -2.806 0.000
H13 -1.068 -1.945 0.882
H14 -1.068 -1.945 -0.882

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52861.52812.54371.09571.09572.15262.15262.18162.17212.17213.49762.80292.8029
C21.52862.54371.52812.15262.15261.09571.09573.49762.80292.80292.18162.17212.1721
C31.52812.54373.90832.16002.16002.76362.76361.09211.09331.09334.71894.22464.2246
C42.54371.52813.90832.76362.76362.16002.16004.71894.22464.22461.09211.09331.0933
H51.09572.15262.16002.76361.75402.50113.05482.50712.51953.07303.76892.57463.1183
H61.09572.15262.16002.76361.75403.05482.50112.50713.07302.51953.76893.11832.5746
H72.15261.09572.76362.16002.50113.05481.75403.76892.57463.11832.50712.51953.0730
H82.15261.09572.76362.16003.05482.50111.75403.76893.11832.57462.50713.07302.5195
H92.18163.49761.09214.71892.50712.50713.76893.76891.76671.76675.62564.91004.9100
H102.17212.80291.09334.22462.51953.07302.57463.11831.76671.76484.91004.43814.7761
H112.17212.80291.09334.22463.07302.51953.11832.57461.76671.76484.91004.77614.4381
H123.49762.18164.71891.09213.76893.76892.50712.50715.62564.91004.91001.76671.7667
H132.80292.17214.22461.09332.57463.11832.51953.07304.91004.43814.77611.76671.7648
H142.80292.17214.22461.09333.11832.57463.07302.51954.91004.77614.43811.76671.7648

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.646 C1 C2 H7 109.109
C1 C2 H8 109.109 C1 C3 H9 111.653
C1 C3 H11 110.817 C1 C3 H12 30.934
C2 C1 C3 112.646 C2 C1 H5 109.109
C2 C1 H6 109.109 C2 C4 H10 17.310
C2 C4 H13 110.817 C2 C4 H14 110.817
C3 C1 H5 109.721 C3 C1 H6 109.721
C4 C2 H7 109.721 C4 C2 H8 109.721
H5 C1 H6 106.334 H7 C2 H8 106.334
H9 C3 H11 107.884 H9 C3 H12 142.587
H10 C4 H13 94.059 H10 C4 H14 114.076
H11 C3 H12 93.581 H13 C4 H14 107.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-158.152857
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 CCSD(T)/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVTZ
ABC
0.78107 0.12157 0.11408

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability