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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-156.809582
Energy at 298.15K-156.820335
HF Energy-156.431465
Nuclear repulsion energy129.579387
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/3-21G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 129 122 0.00      
Au 233 221 0.00      
Bu 269 255 0.12      
Bg 272 258 0.00      
Ag 436 413 0.00      
Au 763 723 4.95      
Ag 846 802 0.00      
Bg 858 814 0.00      
Bu 987 936 1.57      
Au 1028 975 1.68      
Bu 1047 992 9.23      
Ag 1057 1002 0.00      
Ag 1213 1150 0.00      
Bg 1279 1213 0.00      
Au 1362 1291 0.08      
Bu 1391 1319 0.93      
Bg 1400 1327 0.00      
Ag 1436 1362 0.00      
Bu 1492 1414 7.83      
Ag 1494 1416 0.00      
Ag 1586 1504 0.00      
Bu 1593 1510 1.29      
Bg 1603 1520 0.00      
Au 1604 1520 13.36      
Ag 1606 1522 0.00      
Bu 1609 1525 7.75      
Ag 3073 2913 0.00      
Bu 3079 2919 19.93      
Ag 3080 2920 0.00      
Bu 3082 2922 61.63      
Bg 3105 2943 0.00      
Au 3125 2962 8.84      
Bg 3153 2989 0.00      
Ag 3153 2989 0.00      
Bu 3153 2989 61.38      
Au 3158 2994 92.97      

Unscaled Zero Point Vibrational Energy (zpe) 29875.2 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 28321.7 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/3-21G*
ABC
0.76676 0.11919 0.11182

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.432 0.643 0.000
C2 0.432 -0.643 0.000
C3 0.432 1.929 0.000
C4 -0.432 -1.929 0.000
H5 -1.082 0.635 0.884
H6 -1.082 0.635 -0.884
H7 1.082 -0.635 0.884
H8 1.082 -0.635 -0.884
H9 -0.196 2.827 0.000
H10 1.073 1.955 0.888
H11 1.073 1.955 -0.888
H12 0.196 -2.827 0.000
H13 -1.073 -1.955 0.888
H14 -1.073 -1.955 -0.888

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.54861.54972.57161.09771.09772.16942.16942.19672.18582.18583.52552.81932.8193
C21.54862.57161.54972.16942.16941.09771.09773.52552.81932.81932.19672.18582.1858
C31.54972.57163.95372.17972.17972.78872.78871.09541.09571.09574.76144.25944.2594
C42.57161.54973.95372.78872.78872.17972.17974.76144.25944.25941.09541.09571.0957
H51.09772.16942.17972.78871.76832.50953.07002.52442.52823.08753.79412.58983.1381
H61.09772.16942.17972.78871.76833.07002.50952.52443.08752.52823.79413.13812.5898
H72.16941.09772.78872.17972.50953.07001.76833.79412.58983.13812.52442.52823.0875
H82.16941.09772.78872.17973.07002.50951.76833.79413.13812.58982.52443.08752.5282
H92.19673.52551.09544.76142.52442.52443.79413.79411.77731.77735.66664.94204.9420
H102.18582.81931.09574.25942.52823.08752.58983.13811.77731.77614.94204.46094.8015
H112.18582.81931.09574.25943.08752.52823.13812.58981.77731.77614.94204.80154.4609
H123.52552.19674.76141.09543.79413.79412.52442.52445.66664.94204.94201.77731.7773
H132.81932.18584.25941.09572.58983.13812.52823.08754.94204.46094.80151.77731.7761
H142.81932.18584.25941.09573.13812.58983.08752.52824.94204.80154.46091.77731.7761

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.198 C1 C2 H7 108.939
C1 C2 H8 108.939 C1 C3 H9 111.130
C1 C3 H11 110.254 C1 C3 H12 31.046
C2 C1 C3 112.198 C2 C1 H5 108.939
C2 C1 H6 108.939 C2 C4 H10 17.430
C2 C4 H13 110.254 C2 C4 H14 110.254
C3 C1 H5 109.663 C3 C1 H6 109.663
C4 C2 H7 109.663 C4 C2 H8 109.663
H5 C1 H6 107.313 H7 C2 H8 107.313
H9 C3 H11 108.420 H9 C3 H12 142.176
H10 C4 H13 93.422 H10 C4 H14 113.430
H11 C3 H12 93.032 H13 C4 H14 108.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-156.808626
Energy at 298.15K 
Nuclear repulsion energy131.496511
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/3-21G*
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 3170 3005 31.07      
2 A 3150 2986 0.02      
3 A 3113 2951 15.66      
4 A 3084 2924 13.58      
5 A 3077 2917 19.61      
6 A 1614 1530 3.18      
7 A 1604 1520 2.80      
8 A 1585 1503 0.31      
9 A 1498 1420 5.06      
10 A 1425 1351 0.59      
11 A 1375 1303 0.46      
12 A 1257 1192 0.03      
13 A 1102 1044 0.02      
14 A 1022 968 0.33      
15 A 864 819 1.03      
16 A 804 762 1.26      
17 A 336 318 0.07      
18 A 271 257 0.03      
19 A 116 110 0.01      
20 B 3161 2997 48.65      
21 B 3152 2988 64.00      
22 B 3120 2957 18.92      
23 B 3082 2922 17.86      
24 B 3074 2914 18.14      
25 B 1608 1525 8.42      
26 B 1601 1518 9.32      
27 B 1586 1504 0.74      
28 B 1487 1410 5.18      
29 B 1445 1370 2.44      
30 B 1360 1289 0.13      
31 B 1207 1144 3.08      
32 B 1034 980 4.16      
33 B 961 911 2.03      
34 B 782 741 5.55      
35 B 448 425 0.74      
36 B 227 215 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29899.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 28344.7 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/3-21G*
ABC
0.76676 0.11919 0.11182

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability