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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: TPSSh/aug-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 TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-158.526614
Energy at 298.15K-158.537174
HF Energy-158.526614
Nuclear repulsion energy130.526419
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 TPSSh/aug-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 122 118 0.02      
Au 211 203 0.00      
Bu 243 235 0.01      
Bg 250 241 0.00      
Ag 412 397 0.00      
Au 726 701 2.90      
Bg 801 773 0.00      
Ag 836 807 0.00      
Au 955 922 0.68      
Bu 972 938 4.72      
Bu 1013 978 0.01      
Ag 1060 1024 0.00      
Ag 1168 1128 0.00      
Bg 1212 1170 0.00      
Au 1291 1246 0.32      
Bu 1321 1275 4.47      
Bg 1334 1288 0.00      
Ag 1389 1341 0.00      
Ag 1413 1364 0.00      
Bu 1415 1366 2.87      
Ag 1494 1442 0.00      
Bu 1499 1447 1.31      
Bg 1507 1454 0.00      
Au 1508 1456 12.53      
Ag 1513 1461 0.00      
Bu 1520 1467 6.73      
Ag 3001 2896 0.00      
Bu 3009 2904 46.42      
Bu 3017 2912 90.77      
Ag 3018 2913 0.00      
Bg 3020 2915 0.00      
Au 3043 2937 19.41      
Bg 3078 2971 0.00      
Au 3082 2974 124.17      
Ag 3084 2976 0.00      
Bu 3085 2977 87.34      

Unscaled Zero Point Vibrational Energy (zpe) 28810.1 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 27807.5 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 TPSSh/aug-cc-pVTZ
ABC
0.78354 0.12085 0.11349

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVTZ

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 0.634 0.876
H6 -1.079 0.634 -0.876
H7 1.079 -0.634 0.876
H8 1.079 -0.634 -0.876
H9 -0.206 2.808 0.000
H10 1.066 1.957 0.883
H11 1.066 1.957 -0.883
H12 0.206 -2.808 0.000
H13 -1.066 -1.957 0.883
H14 -1.066 -1.957 -0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53031.52892.55211.09571.09572.15432.15432.18012.17532.17533.50302.81652.8165
C21.53032.55211.52892.15432.15431.09571.09573.50302.81652.81652.18012.17532.1753
C31.52892.55213.91912.15842.15842.77342.77341.09261.09351.09354.72644.24004.2400
C42.55211.52893.91912.77342.77342.15842.15844.72644.24004.24001.09261.09351.0935
H51.09572.15432.15842.77341.75282.50383.05642.50112.52063.07373.77732.59173.1322
H61.09572.15432.15842.77341.75283.05642.50382.50113.07372.52063.77733.13222.5917
H72.15431.09572.77342.15842.50383.05641.75283.77732.59173.13222.50112.52063.0737
H82.15431.09572.77342.15843.05642.50381.75283.77733.13222.59172.50113.07372.5206
H92.18013.50301.09264.72642.50112.50113.77733.77731.76631.76635.63074.92204.9220
H102.17532.81651.09354.24002.52063.07372.59173.13221.76631.76514.92204.45784.7945
H112.17532.81651.09354.24003.07372.52063.13222.59171.76631.76514.92204.79454.4578
H123.50302.18014.72641.09263.77733.77732.50112.50115.63074.92204.92201.76631.7663
H132.81652.17534.24001.09352.59173.13222.52063.07374.92204.45784.79451.76631.7651
H142.81652.17534.24001.09353.13222.59173.07372.52064.92204.79454.45781.76631.7651

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.068 C1 C2 H7 109.122
C1 C2 H8 109.122 C1 C3 H9 111.443
C1 C3 H11 111.004 C1 C3 H12 30.868
C2 C1 C3 113.068 C2 C1 H5 109.122
C2 C1 H6 109.122 C2 C4 H10 17.244
C2 C4 H13 111.004 C2 C4 H14 111.004
C3 C1 H5 109.535 C3 C1 H6 109.535
C4 C2 H7 109.535 C4 C2 H8 109.535
H5 C1 H6 106.229 H7 C2 H8 106.229
H9 C3 H11 107.799 H9 C3 H12 142.311
H10 C4 H13 94.318 H10 C4 H14 114.286
H11 C3 H12 93.838 H13 C4 H14 107.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.034      
2 C 0.034      
3 C -0.364      
4 C -0.364      
5 H 0.042      
6 H 0.042      
7 H 0.042      
8 H 0.042      
9 H 0.051      
10 H 0.097      
11 H 0.097      
12 H 0.051      
13 H 0.097      
14 H 0.097      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.650 0.355 0.000
y 0.355 9.193 0.000
z 0.000 0.000 7.137


<r2> (average value of r2) Å2
<r2> 119.197
(<r2>)1/2 10.918

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-158.525298
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 TPSSh/aug-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
1 A 3091 2984 43.83      
2 A 3079 2972 2.41      
3 A 3034 2929 27.60      
4 A 3019 2914 33.16      
5 A 3001 2896 17.12      
6 A 1519 1466 1.19      
7 A 1513 1461 4.11      
8 A 1494 1442 0.00      
9 A 1417 1367 2.05      
10 A 1371 1324 0.86      
11 A 1312 1266 0.17      
12 A 1196 1155 0.11      
13 A 1081 1043 0.15      
14 A 983 949 0.24      
15 A 828 800 0.01      
16 A 785 758 1.40      
17 A 309 298 0.02      
18 A 248 239 0.01      
19 A 107 104 0.00      
20 B 3086 2978 56.22      
21 B 3080 2973 94.20      
22 B 3037 2932 33.99      
23 B 3018 2913 28.06      
24 B 3002 2897 31.09      
25 B 1514 1462 7.91      
26 B 1506 1454 7.94      
27 B 1491 1440 0.23      
28 B 1414 1365 4.92      
29 B 1373 1325 3.98      
30 B 1290 1245 0.46      
31 B 1154 1114 1.76      
32 B 962 928 0.27      
33 B 960 927 3.02      
34 B 739 713 3.10      
35 B 417 402 0.25      
36 B 207 200 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 28818.2 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 27815.3 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 TPSSh/aug-cc-pVTZ
ABC
0.78354 0.12085 0.11349

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/aug-cc-pVTZ

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability