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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: TPSSh/6-311G*

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/6-311G*
 hartrees
Energy at 0K-158.499192
Energy at 298.15K-158.509768
HF Energy-158.499192
Nuclear repulsion energy130.305886
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/6-311G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 123 119 0.01      
Au 216 208 0.00      
Bu 247 238 0.00      
Bg 255 246 0.00      
Ag 415 400 0.00      
Au 730 703 3.05      
Bg 808 778 0.00      
Ag 841 810 0.00      
Au 964 928 0.92      
Bu 979 942 5.92      
Bu 1021 983 0.11      
Ag 1066 1027 0.00      
Ag 1174 1131 0.00      
Bg 1218 1173 0.00      
Au 1303 1255 0.22      
Bu 1328 1279 3.79      
Bg 1349 1299 0.00      
Ag 1401 1350 0.00      
Ag 1427 1374 0.00      
Bu 1429 1377 4.28      
Ag 1510 1454 0.00      
Bu 1517 1461 1.26      
Bg 1527 1471 0.00      
Au 1529 1473 15.30      
Ag 1533 1477 0.00      
Bu 1538 1481 8.54      
Ag 3008 2897 0.00      
Bu 3015 2904 56.42      
Bu 3023 2912 104.73      
Ag 3024 2913 0.00      
Bg 3027 2916 0.00      
Au 3050 2938 22.58      
Bg 3085 2971 0.00      
Au 3090 2976 167.44      
Ag 3090 2976 0.00      
Bu 3091 2977 114.38      

Unscaled Zero Point Vibrational Energy (zpe) 28974.4 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 27908.1 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 TPSSh/6-311G*
ABC
0.78097 0.12044 0.11309

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.640 0.000
C2 0.422 -0.640 0.000
C3 0.422 1.917 0.000
C4 -0.422 -1.917 0.000
H5 -1.082 0.636 0.877
H6 -1.082 0.636 -0.877
H7 1.082 -0.636 0.877
H8 1.082 -0.636 -0.877
H9 -0.206 2.812 0.000
H10 1.068 1.963 0.883
H11 1.068 1.963 -0.883
H12 0.206 -2.812 0.000
H13 -1.068 -1.963 0.883
H14 -1.068 -1.963 -0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53311.53122.55631.09751.09752.15912.15912.18352.18012.18013.50872.82332.8233
C21.53312.55631.53122.15912.15911.09751.09753.50872.82332.82332.18352.18012.1801
C31.53122.55633.92532.16152.16152.77892.77891.09411.09501.09504.73404.24894.2489
C42.55631.53123.92532.77892.77892.16152.16154.73404.24894.24891.09411.09501.0950
H51.09752.15912.16152.77891.75442.51073.06302.50452.52643.07933.78452.59953.1396
H61.09752.15912.16152.77891.75443.06302.51072.50453.07932.52643.78453.13962.5995
H72.15911.09752.77892.16152.51073.06301.75443.78452.59953.13962.50452.52643.0793
H82.15911.09752.77892.16153.06302.51071.75443.78453.13962.59952.50453.07932.5264
H92.18353.50871.09414.73402.50452.50453.78453.78451.76751.76755.63984.93244.9324
H102.18012.82331.09504.24892.52643.07932.59953.13961.76751.76684.93244.46944.8059
H112.18012.82331.09504.24893.07932.52643.13962.59951.76751.76684.93244.80594.4694
H123.50872.18354.73401.09413.78453.78452.50452.50455.63984.93244.93241.76751.7675
H132.82332.18014.24891.09502.59953.13962.52643.07934.93244.46944.80591.76751.7668
H142.82332.18014.24891.09503.13962.59953.07932.52644.93244.80594.46941.76751.7668

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.066 C1 C2 H7 109.193
C1 C2 H8 109.193 C1 C3 H9 111.465
C1 C3 H11 111.137 C1 C3 H12 30.868
C2 C1 C3 113.066 C2 C1 H5 109.193
C2 C1 H6 109.193 C2 C4 H10 17.245
C2 C4 H13 111.137 C2 C4 H14 111.137
C3 C1 H5 109.519 C3 C1 H6 109.519
C4 C2 H7 109.519 C4 C2 H8 109.519
H5 C1 H6 106.114 H7 C2 H8 106.114
H9 C3 H11 107.683 H9 C3 H12 142.333
H10 C4 H13 94.458 H10 C4 H14 114.404
H11 C3 H12 93.975 H13 C4 H14 107.552
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.389      
2 C -0.389      
3 C -0.604      
4 C -0.604      
5 H 0.194      
6 H 0.194      
7 H 0.194      
8 H 0.194      
9 H 0.204      
10 H 0.200      
11 H 0.200      
12 H 0.204      
13 H 0.200      
14 H 0.200      


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 6.761 0.233 0.000
y 0.233 8.060 0.000
z 0.000 0.000 6.446


<r2> (average value of r2) Å2
<r2> 119.552
(<r2>)1/2 10.934

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at TPSSh/6-311G*
 hartrees
Energy at 0K-158.497966
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/6-311G*
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 3100 2986 58.54      
2 A 3086 2972 1.71      
3 A 3043 2931 33.96      
4 A 3026 2915 36.28      
5 A 3009 2899 23.14      
6 A 1541 1485 1.94      
7 A 1532 1476 4.42      
8 A 1511 1455 0.01      
9 A 1431 1378 2.97      
10 A 1384 1333 0.82      
11 A 1324 1275 0.22      
12 A 1203 1159 0.09      
13 A 1086 1046 0.12      
14 A 992 956 0.21      
15 A 832 802 0.01      
16 A 791 762 1.55      
17 A 312 301 0.01      
18 A 261 252 0.01      
19 A 108 104 0.01      
20 B 3094 2980 78.19      
21 B 3088 2974 124.71      
22 B 3046 2934 38.93      
23 B 3024 2913 31.34      
24 B 3009 2898 35.98      
25 B 1534 1477 9.80      
26 B 1527 1471 10.29      
27 B 1508 1452 0.43      
28 B 1428 1376 5.55      
29 B 1381 1330 3.74      
30 B 1301 1253 0.54      
31 B 1159 1116 2.18      
32 B 969 934 0.40      
33 B 966 930 3.41      
34 B 742 715 3.64      
35 B 423 407 0.28      
36 B 209 202 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 28989.2 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 27922.4 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 TPSSh/6-311G*
ABC
0.78097 0.12044 0.11309

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-311G*

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability