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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-311G*
 hartrees
Energy at 0K-157.960702
Energy at 298.15K-157.971403
HF Energy-157.325399
Nuclear repulsion energy130.743910
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 MP2=FULL/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 120 114 0.00      
Au 233 221 0.01      
Bu 265 251 0.02      
Bg 266 252 0.00      
Ag 435 412 0.00      
Au 741 701 4.01      
Bg 827 783 0.00      
Ag 868 822 0.00      
Au 982 930 1.10      
Bu 996 943 8.27      
Bu 1057 1001 0.16      
Ag 1109 1050 0.00      
Ag 1196 1133 0.00      
Bg 1240 1174 0.00      
Au 1321 1251 0.16      
Bu 1341 1271 0.39      
Bg 1364 1291 0.00      
Ag 1425 1350 0.00      
Ag 1447 1371 0.00      
Bu 1450 1373 11.99      
Ag 1527 1446 0.00      
Bu 1530 1449 2.83      
Bg 1541 1459 0.00      
Au 1542 1461 20.19      
Ag 1544 1462 0.00      
Bu 1550 1468 13.65      
Ag 3067 2905 0.00      
Bu 3073 2911 22.58      
Ag 3076 2913 0.00      
Bu 3076 2914 93.62      
Bg 3107 2942 0.00      
Au 3128 2962 21.14      
Bg 3162 2995 0.00      
Ag 3165 2997 0.00      
Au 3165 2997 98.58      
Bu 3165 2998 66.72      

Unscaled Zero Point Vibrational Energy (zpe) 29549.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 27985.9 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 MP2=FULL/6-311G*
ABC
0.78376 0.12154 0.11413

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.636 0.000
C2 0.422 -0.636 0.000
C3 0.422 1.908 0.000
C4 -0.422 -1.908 0.000
H5 -1.079 0.630 0.878
H6 -1.079 0.630 -0.878
H7 1.079 -0.630 0.878
H8 1.079 -0.630 -0.878
H9 -0.202 2.805 0.000
H10 1.065 1.949 0.883
H11 1.065 1.949 -0.883
H12 0.202 -2.805 0.000
H13 -1.065 -1.949 0.883
H14 -1.065 -1.949 -0.883

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52641.52612.54371.09631.09632.15042.15042.17972.17132.17133.49692.80612.8061
C21.52642.54371.52612.15042.15041.09631.09633.49692.80612.80612.17972.17132.1713
C31.52612.54373.90762.15772.15772.76412.76411.09281.09341.09344.71754.22654.2265
C42.54371.52613.90762.76412.76412.15772.15774.71754.22654.22651.09281.09341.0934
H51.09632.15042.15772.76411.75522.49833.05332.50382.51753.07203.76922.57843.1221
H61.09632.15042.15772.76411.75523.05332.49832.50383.07202.51753.76923.12212.5784
H72.15041.09632.76412.15772.49833.05331.75523.76922.57843.12212.50382.51753.0720
H82.15041.09632.76412.15773.05332.49831.75523.76923.12212.57842.50383.07202.5175
H92.17973.49691.09284.71752.50382.50383.76923.76921.76631.76635.62394.91114.9111
H102.17132.80611.09344.22652.51753.07202.57843.12211.76631.76594.91114.44184.7800
H112.17132.80611.09344.22653.07202.51753.12212.57841.76631.76594.91114.78004.4418
H123.49692.17974.71751.09283.76923.76922.50382.50385.62394.91114.91111.76631.7663
H132.80612.17134.22651.09342.57843.12212.51753.07204.91114.44184.78001.76631.7659
H142.80612.17134.22651.09343.12212.57843.07202.51754.91114.78004.44181.76631.7659

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.885 C1 C2 H7 109.052
C1 C2 H8 109.052 C1 C3 H9 111.599
C1 C3 H11 110.892 C1 C3 H12 30.895
C2 C1 C3 112.885 C2 C1 H5 109.052
C2 C1 H6 109.052 C2 C4 H10 17.280
C2 C4 H13 110.892 C2 C4 H14 110.892
C3 C1 H5 109.641 C3 C1 H6 109.641
C4 C2 H7 109.641 C4 C2 H8 109.641
H5 C1 H6 106.356 H7 C2 H8 106.356
H9 C3 H11 107.791 H9 C3 H12 142.494
H10 C4 H13 94.163 H10 C4 H14 114.205
H11 C3 H12 93.714 H13 C4 H14 107.712
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-157.959826
Energy at 298.15K 
Nuclear repulsion energy132.774322
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 MP2=FULL/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 3177 3009 29.69      
2 A 3161 2994 0.11      
3 A 3116 2951 21.88      
4 A 3079 2916 21.36      
5 A 3072 2909 27.16      
6 A 1557 1474 2.17      
7 A 1546 1464 6.41      
8 A 1528 1447 0.11      
9 A 1451 1374 8.04      
10 A 1408 1334 0.10      
11 A 1341 1270 0.62      
12 A 1226 1161 0.05      
13 A 1128 1068 0.14      
14 A 1016 962 0.16      
15 A 858 813 0.02      
16 A 817 774 2.05      
17 A 323 306 0.01      
18 A 290 275 0.03      
19 A 121 114 0.01      
20 B 3169 3002 48.83      
21 B 3162 2994 73.57      
22 B 3123 2958 26.77      
23 B 3076 2914 22.36      
24 B 3070 2907 28.18      
25 B 1548 1466 20.12      
26 B 1541 1459 10.01      
27 B 1526 1446 0.40      
28 B 1451 1374 8.44      
29 B 1398 1324 0.30      
30 B 1318 1249 0.21      
31 B 1179 1117 2.62      
32 B 1002 949 1.02      
33 B 985 933 3.92      
34 B 758 718 4.72      
35 B 449 426 0.41      
36 B 217 206 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29593.3 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 28027.8 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 MP2=FULL/6-311G*
ABC
0.78376 0.12154 0.11413

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability