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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: TPSSh/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 TPSSh/6-31G
 hartrees
Energy at 0K-158.433179
Energy at 298.15K-158.443803
HF Energy-158.433179
Nuclear repulsion energy129.865722
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/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 122 118 0.00      
Au 213 205 0.00      
Bg 251 241 0.00      
Bu 254 244 0.06      
Ag 423 407 0.00      
Au 753 724 4.92      
Bg 835 803 0.00      
Ag 850 818 0.00      
Au 989 952 1.65      
Bu 1005 967 8.07      
Bu 1032 993 2.02      
Ag 1081 1040 0.00      
Ag 1195 1149 0.00      
Bg 1244 1197 0.00      
Au 1319 1269 0.07      
Bg 1357 1305 0.00      
Bu 1361 1309 2.80      
Ag 1411 1357 0.00      
Bu 1462 1406 5.89      
Ag 1462 1406 0.00      
Ag 1542 1484 0.00      
Bu 1547 1488 2.28      
Bg 1553 1494 0.00      
Au 1554 1495 14.49      
Ag 1558 1499 0.00      
Bu 1565 1506 7.23      
Ag 3018 2904 0.00      
Bu 3027 2912 70.18      
Bu 3035 2920 84.76      
Ag 3037 2922 0.00      
Bg 3045 2929 0.00      
Au 3070 2954 26.52      
Bg 3110 2992 0.00      
Au 3115 2997 150.72      
Ag 3116 2998 0.00      
Bu 3117 2999 104.40      

Unscaled Zero Point Vibrational Energy (zpe) 29313.2 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 28202.3 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/6-31G
ABC
0.77463 0.11960 0.11228

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.425 0.642 0.000
C2 0.425 -0.642 0.000
C3 0.425 1.924 0.000
C4 -0.425 -1.924 0.000
H5 -1.084 0.638 0.880
H6 -1.084 0.638 -0.880
H7 1.084 -0.638 0.880
H8 1.084 -0.638 -0.880
H9 -0.204 2.821 0.000
H10 1.071 1.965 0.886
H11 1.071 1.965 -0.886
H12 0.204 -2.821 0.000
H13 -1.071 -1.965 0.886
H14 -1.071 -1.965 -0.886

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.54111.53832.56641.09971.09972.16662.16662.18992.18512.18513.52032.82892.8289
C21.54112.56641.53832.16662.16661.09971.09973.52032.82892.82892.18992.18512.1851
C31.53832.56643.94082.17002.17002.78792.78791.09601.09701.09704.75024.26044.2604
C42.56641.53833.94082.78792.78792.17002.17004.75024.26044.26041.09601.09701.0970
H51.09972.16662.17002.78791.76092.51623.07122.51332.53143.08683.79472.60333.1461
H61.09972.16662.17002.78791.76093.07122.51622.51333.08682.53143.79473.14612.6033
H72.16661.09972.78792.17002.51623.07121.76093.79472.60333.14612.51332.53143.0868
H82.16661.09972.78792.17003.07122.51621.76093.79473.14612.60332.51333.08682.5314
H92.18993.52031.09604.75022.51332.51333.79473.79471.77281.77285.65704.94454.9445
H102.18512.82891.09704.26042.53143.08682.60333.14611.77281.77204.94454.47664.8145
H112.18512.82891.09704.26043.08682.53143.14612.60331.77281.77204.94454.81454.4766
H123.52032.18994.75021.09603.79473.79472.51332.51335.65704.94454.94451.77281.7728
H132.82892.18514.26041.09702.60333.14612.53143.08684.94454.47664.81451.77281.7720
H142.82892.18514.26041.09703.14612.60333.08682.53144.94454.81454.47661.77281.7720

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.900 C1 C2 H7 109.109
C1 C2 H8 109.109 C1 C3 H9 111.363
C1 C3 H11 110.918 C1 C3 H12 30.913
C2 C1 C3 112.900 C2 C1 H5 109.109
C2 C1 H6 109.109 C2 C4 H10 17.292
C2 C4 H13 110.918 C2 C4 H14 110.918
C3 C1 H5 109.566 C3 C1 H6 109.566
C4 C2 H7 109.566 C4 C2 H8 109.566
H5 C1 H6 106.379 H7 C2 H8 106.379
H9 C3 H11 107.880 H9 C3 H12 142.276
H10 C4 H13 94.202 H10 C4 H14 114.153
H11 C3 H12 93.738 H13 C4 H14 107.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.275      
2 C -0.275      
3 C -0.447      
4 C -0.447      
5 H 0.142      
6 H 0.142      
7 H 0.142      
8 H 0.142      
9 H 0.146      
10 H 0.146      
11 H 0.146      
12 H 0.146      
13 H 0.146      
14 H 0.146      


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 6.215 0.136 0.000
y 0.136 7.308 0.000
z 0.000 0.000 6.087


<r2> (average value of r2) Å2
<r2> 119.962
(<r2>)1/2 10.953

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at TPSSh/6-31G
 hartrees
Energy at 0K-158.431994
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/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 3124 3006 52.60      
2 A 3110 2993 1.65      
3 A 3058 2942 30.54      
4 A 3039 2924 32.27      
5 A 3021 2907 29.25      
6 A 1565 1506 2.58      
7 A 1557 1498 3.72      
8 A 1540 1482 0.01      
9 A 1465 1409 3.66      
10 A 1392 1339 1.07      
11 A 1337 1286 0.31      
12 A 1226 1179 0.04      
13 A 1109 1067 0.08      
14 A 1011 973 0.31      
15 A 848 815 0.36      
16 A 807 776 1.89      
17 A 315 304 0.05      
18 A 256 247 0.01      
19 A 106 102 0.01      
20 B 3119 3001 73.11      
21 B 3113 2995 112.09      
22 B 3064 2948 39.34      
23 B 3037 2922 33.04      
24 B 3018 2903 34.78      
25 B 1559 1500 9.98      
26 B 1552 1494 9.71      
27 B 1540 1482 0.22      
28 B 1455 1400 5.26      
29 B 1412 1358 4.71      
30 B 1318 1268 0.28      
31 B 1181 1136 3.39      
32 B 996 958 4.25      
33 B 979 941 1.74      
34 B 767 738 5.50      
35 B 432 415 0.61      
36 B 207 199 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 29317.5 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 28206.3 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/6-31G
ABC
0.77463 0.11960 0.11228

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability