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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP3/6-31+G**

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 MP3/6-31+G**
 hartrees
Energy at 0K-157.962634
Energy at 298.15K-157.973337
HF Energy-157.314788
Nuclear repulsion energy130.746173
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 MP3/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 116 108 0.01      
Au 230 214 0.00      
Bg 263 245 0.00      
Bu 264 246 0.00      
Ag 436 405 0.00      
Au 751 699 1.56      
Bg 834 776 0.00      
Ag 872 811 0.00      
Au 985 916 0.44      
Bu 1005 936 3.70      
Bu 1061 987 0.07      
Ag 1113 1036 0.00      
Ag 1208 1124 0.00      
Bg 1254 1167 0.00      
Au 1327 1235 0.68      
Bg 1363 1268 0.00      
Bu 1364 1269 2.80      
Ag 1453 1352 0.00      
Bu 1470 1368 5.32      
Ag 1470 1368 0.00      
Ag 1543 1435 0.00      
Bu 1543 1436 2.75      
Bg 1550 1442 0.00      
Au 1551 1443 13.99      
Ag 1555 1447 0.00      
Bu 1563 1454 6.61      
Ag 3106 2890 0.00      
Bu 3113 2897 55.92      
Bu 3117 2901 76.44      
Ag 3119 2902 0.00      
Bg 3139 2921 0.00      
Au 3160 2941 27.45      
Bg 3197 2975 0.00      
Au 3200 2977 113.34      
Ag 3203 2980 0.00      
Bu 3203 2981 79.38      

Unscaled Zero Point Vibrational Energy (zpe) 29849.1 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 27774.6 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 MP3/6-31+G**
ABC
0.78571 0.12124 0.11386

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.637 0.000
C2 0.422 -0.637 0.000
C3 0.422 1.911 0.000
C4 -0.422 -1.911 0.000
H5 -1.076 0.632 0.876
H6 -1.076 0.632 -0.876
H7 1.076 -0.632 0.876
H8 1.076 -0.632 -0.876
H9 -0.204 2.803 0.000
H10 1.063 1.951 0.881
H11 1.063 1.951 -0.881
H12 0.204 -2.803 0.000
H13 -1.063 -1.951 0.881
H14 -1.063 -1.951 -0.881

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52871.52792.54851.09331.09332.14992.14992.17642.16972.16973.49682.80842.8084
C21.52872.54851.52792.14992.14991.09331.09333.49682.80842.80842.17642.16972.1697
C31.52792.54853.91432.15622.15622.76782.76781.08971.09071.09074.71914.23064.2306
C42.54851.52793.91432.76782.76782.15622.15624.71914.23064.23061.08971.09071.0907
H51.09332.14992.15622.76781.75132.49613.04922.49842.51383.06693.76872.58253.1235
H61.09332.14992.15622.76781.75133.04922.49612.49843.06692.51383.76873.12352.5825
H72.14991.09332.76782.15622.49613.04921.75133.76872.58253.12352.49842.51383.0669
H82.14991.09332.76782.15623.04922.49611.75133.76873.12352.58252.49843.06692.5138
H92.17643.49681.08974.71912.49842.49843.76873.76871.76341.76345.62074.91054.9105
H102.16972.80841.09074.23062.51383.06692.58253.12351.76341.76254.91054.44374.7805
H112.16972.80841.09074.23063.06692.51383.12352.58251.76341.76254.91054.78054.4437
H123.49682.17644.71911.08973.76873.76872.49842.49845.62074.91054.91051.76341.7634
H132.80842.16974.23061.09072.58253.12352.51383.06694.91054.44374.78051.76341.7625
H142.80842.16974.23061.09073.12352.58253.06692.51384.91054.78054.44371.76341.7625

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.979 C1 C2 H7 109.029
C1 C2 H8 109.029 C1 C3 H9 111.401
C1 C3 H11 110.802 C1 C3 H12 30.878
C2 C1 C3 112.979 C2 C1 H5 109.029
C2 C1 H6 109.029 C2 C4 H10 17.267
C2 C4 H13 110.802 C2 C4 H14 110.802
C3 C1 H5 109.575 C3 C1 H6 109.575
C4 C2 H7 109.575 C4 C2 H8 109.575
H5 C1 H6 106.441 H7 C2 H8 106.441
H9 C3 H11 107.947 H9 C3 H12 142.279
H10 C4 H13 94.095 H10 C4 H14 114.082
H11 C3 H12 93.642 H13 C4 H14 107.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-157.961491
Energy at 298.15K 
HF Energy-157.312278
Nuclear repulsion energy132.681894
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 MP3/6-31+G**
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 3213 2990 36.92      
2 A 3199 2976 1.52      
3 A 3153 2934 27.88      
4 A 3122 2905 21.85      
5 A 3112 2895 30.01      
6 A 1563 1454 1.17      
7 A 1556 1448 4.44      
8 A 1540 1433 0.12      
9 A 1469 1367 3.48      
10 A 1433 1333 0.30      
11 A 1349 1255 0.22      
12 A 1238 1152 0.10      
13 A 1132 1053 0.09      
14 A 1023 952 0.11      
15 A 861 801 0.00      
16 A 820 763 0.99      
17 A 327 304 0.00      
18 A 274 255 0.00      
19 A 114 106 0.01      
20 B 3206 2983 55.47      
21 B 3199 2977 89.01      
22 B 3158 2939 30.70      
23 B 3119 2903 26.90      
24 B 3110 2894 33.34      
25 B 1557 1448 10.14      
26 B 1550 1443 8.21      
27 B 1538 1431 0.47      
28 B 1473 1371 6.39      
29 B 1417 1318 2.25      
30 B 1325 1233 0.44      
31 B 1193 1110 1.46      
32 B 1003 934 0.63      
33 B 992 923 1.70      
34 B 766 713 2.02      
35 B 445 414 0.14      
36 B 221 205 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29884.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 27807.6 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 MP3/6-31+G**
ABC
0.78571 0.12124 0.11386

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability