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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD(T)/6-31G(2df,p)

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)/6-31G(2df,p)
 hartrees
Energy at 0K-158.070683
Energy at 298.15K-158.081310
HF Energy-157.320401
Nuclear repulsion energy130.453513
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)/6-31G(2df,p)
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        
Au 226 226        
Bu 255 255        
Bg 263 263        
Ag 424 424        
Au 736 736        
Bg 812 812        
Ag 855 855        
Au 963 963        
Bu 985 985        
Bu 1038 1038        
Ag 1088 1088        
Ag 1182 1182        
Bg 1222 1222        
Au 1300 1300        
Bu 1330 1330        
Bg 1342 1342        
Ag 1412 1412        
Ag 1430 1430        
Bu 1432 1432        
Ag 1510 1510        
Bu 1514 1514        
Bg 1522 1522        
Au 1524 1524        
Ag 1528 1528        
Bu 1534 1534        
Ag 3052 3052        
Bu 3059 3059        
Bu 3065 3065        
Ag 3066 3066        
Bg 3083 3083        
Au 3104 3104        
Bg 3142 3142        
Au 3145 3145        
Ag 3145 3145        
Bu 3146 3146        

Unscaled Zero Point Vibrational Energy (zpe) 29273.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29273.4 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 CCSD(T)/6-31G(2df,p)
ABC
0.77738 0.12117 0.11367

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.425 0.637 0.000
C2 0.425 -0.637 0.000
C3 0.425 1.911 0.000
C4 -0.425 -1.911 0.000
H5 -1.083 0.632 0.878
H6 -1.083 0.632 -0.878
H7 1.083 -0.632 0.878
H8 1.083 -0.632 -0.878
H9 -0.198 2.810 0.000
H10 1.070 1.949 0.884
H11 1.070 1.949 -0.884
H12 0.198 -2.810 0.000
H13 -1.070 -1.949 0.884
H14 -1.070 -1.949 -0.884

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53181.53132.54771.09741.09742.15802.15802.18482.17702.17703.50282.80822.8082
C21.53182.54771.53132.15802.15801.09741.09743.50282.80822.80822.18482.17702.1770
C31.53132.54773.91472.16382.16382.76922.76921.09391.09491.09494.72604.23284.2328
C42.54771.53133.91472.76922.76922.16382.16384.72604.23284.23281.09391.09491.0949
H51.09742.15802.16382.76921.75622.50833.06202.50992.52483.07873.77602.58113.1251
H61.09742.15802.16382.76921.75623.06202.50832.50993.07872.52483.77603.12512.5811
H72.15801.09742.76922.16382.50833.06201.75623.77602.58113.12512.50992.52483.0787
H82.15801.09742.76922.16383.06202.50831.75623.77603.12512.58112.50993.07872.5248
H92.18483.50281.09394.72602.50992.50993.77603.77601.76911.76915.63384.91864.9186
H102.17702.80821.09494.23282.52483.07872.58113.12511.76911.76744.91864.44764.7859
H112.17702.80821.09494.23283.07872.52483.12512.58111.76911.76744.91864.78594.4476
H123.50282.18484.72601.09393.77603.77602.50992.50995.63384.91864.91861.76911.7691
H132.80822.17704.23281.09492.58113.12512.52483.07874.91864.44764.78591.76911.7674
H142.80822.17704.23281.09493.12512.58113.07872.52484.91864.78594.44761.76911.7674

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.553 C1 C2 H7 109.207
C1 C2 H8 109.207 C1 C3 H9 111.567
C1 C3 H11 110.891 C1 C3 H12 30.970
C2 C1 C3 112.553 C2 C1 H5 109.207
C2 C1 H6 109.207 C2 C4 H10 17.331
C2 C4 H13 110.891 C2 C4 H14 110.891
C3 C1 H5 109.694 C3 C1 H6 109.694
C4 C2 H7 109.694 C4 C2 H8 109.694
H5 C1 H6 106.290 H7 C2 H8 106.290
H9 C3 H11 107.852 H9 C3 H12 142.537
H10 C4 H13 94.124 H10 C4 H14 114.136
H11 C3 H12 93.646 H13 C4 H14 107.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-158.069780
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)/6-31G(2df,p)
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 3157 3157        
2 A 3143 3143        
3 A 3096 3096        
4 A 3070 3070        
5 A 3058 3058        
6 A 1537 1537        
7 A 1529 1529        
8 A 1511 1511        
9 A 1432 1432        
10 A 1395 1395        
11 A 1323 1323        
12 A 1209 1209        
13 A 1107 1107        
14 A 1000 1000        
15 A 846 846        
16 A 803 803        
17 A 321 321        
18 A 278 278        
19 A 111 111        
20 B 3149 3149        
21 B 3144 3144        
22 B 3102 3102        
23 B 3067 3067        
24 B 3055 3055        
25 B 1530 1530        
26 B 1522 1522        
27 B 1507 1507        
28 B 1433 1433        
29 B 1383 1383        
30 B 1300 1300        
31 B 1166 1166        
32 B 983 983        
33 B 972 972        
34 B 752 752        
35 B 433 433        
36 B 218 218        

Unscaled Zero Point Vibrational Energy (zpe) 29320.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29320.8 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 CCSD(T)/6-31G(2df,p)
ABC
0.77738 0.12117 0.11367

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability