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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-157.844972
Energy at 298.15K-157.855716
HF Energy-157.297909
Nuclear repulsion energy130.806461
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 126 119 0.00      
Au 238 224 0.00      
Bu 268 252 0.06      
Bg 276 260 0.00      
Ag 438 413 0.00      
Au 757 713 3.85      
Bg 839 791 0.00      
Ag 878 827 0.00      
Au 994 937 1.14      
Bu 1011 953 7.24      
Bu 1067 1006 0.31      
Ag 1119 1054 0.00      
Ag 1213 1143 0.00      
Bg 1261 1188 0.00      
Au 1336 1259 0.18      
Bu 1363 1285 2.02      
Bg 1375 1295 0.00      
Ag 1450 1367 0.00      
Ag 1472 1387 0.00      
Bu 1474 1388 6.09      
Ag 1554 1464 0.00      
Bu 1557 1467 1.98      
Bg 1565 1475 0.00      
Au 1566 1476 13.95      
Ag 1570 1479 0.00      
Bu 1576 1485 6.86      
Ag 3088 2909 0.00      
Bu 3095 2916 37.27      
Bu 3102 2923 62.03      
Ag 3102 2923 0.00      
Bg 3128 2947 0.00      
Au 3148 2966 28.11      
Bg 3189 3005 0.00      
Au 3191 3007 81.73      
Ag 3192 3007 0.00      
Bu 3192 3008 59.84      

Unscaled Zero Point Vibrational Energy (zpe) 29884.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 28157.4 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 MP2=FULL/6-31G*
ABC
0.78339 0.12180 0.11435

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.635 0.000
C2 0.422 -0.635 0.000
C3 0.422 1.906 0.000
C4 -0.422 -1.906 0.000
H5 -1.080 0.629 0.878
H6 -1.080 0.629 -0.878
H7 1.080 -0.629 0.878
H8 1.080 -0.629 -0.878
H9 -0.204 2.803 0.000
H10 1.066 1.946 0.884
H11 1.066 1.946 -0.884
H12 0.204 -2.803 0.000
H13 -1.066 -1.946 0.884
H14 -1.066 -1.946 -0.884

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52501.52462.54101.09701.09702.15032.15032.17812.17002.17003.49442.80302.8030
C21.52502.54101.52462.15032.15031.09701.09703.49442.80302.80302.17812.17002.1700
C31.52462.54103.90342.15702.15702.76222.76221.09361.09411.09414.71334.22184.2218
C42.54101.52463.90342.76222.76222.15702.15704.71334.22184.22181.09361.09411.0941
H51.09702.15032.15702.76221.75522.49963.05432.50202.51683.07193.76792.57503.1197
H61.09702.15032.15702.76221.75523.05432.49962.50203.07192.51683.76793.11972.5750
H72.15031.09702.76222.15702.49963.05431.75523.76792.57503.11972.50202.51683.0719
H82.15031.09702.76222.15703.05432.49961.75523.76793.11972.57502.50203.07192.5168
H92.17813.49441.09364.71332.50202.50203.76793.76791.76831.76835.62004.90594.9059
H102.17002.80301.09414.22182.51683.07192.57503.11971.76831.76734.90594.43654.7755
H112.17002.80301.09414.22183.07192.51683.11972.57501.76831.76734.90594.77554.4365
H123.49442.17814.71331.09363.76793.76792.50202.50205.62004.90594.90591.76831.7683
H132.80302.17004.22181.09412.57503.11972.51683.07194.90594.43654.77551.76831.7673
H142.80302.17004.22181.09413.11972.57503.07192.51684.90594.77554.43651.76831.7673

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.862 C1 C2 H7 109.098
C1 C2 H8 109.098 C1 C3 H9 111.535
C1 C3 H11 110.849 C1 C3 H12 30.928
C2 C1 C3 112.862 C2 C1 H5 109.098
C2 C1 H6 109.098 C2 C4 H10 17.289
C2 C4 H13 110.849 C2 C4 H14 110.849
C3 C1 H5 109.652 C3 C1 H6 109.652
C4 C2 H7 109.652 C4 C2 H8 109.652
H5 C1 H6 106.260 H7 C2 H8 106.260
H9 C3 H11 107.862 H9 C3 H12 142.463
H10 C4 H13 94.105 H10 C4 H14 114.183
H11 C3 H12 93.649 H13 C4 H14 107.728
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G*
 hartrees
Energy at 0K-157.843885
Energy at 298.15K 
Nuclear repulsion energy132.698097
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/6-31G*
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 3205 3019 27.52      
2 A 3188 3004 0.10      
3 A 3138 2956 20.88      
4 A 3106 2927 18.08      
5 A 3093 2914 22.95      
6 A 1578 1487 1.82      
7 A 1571 1480 3.87      
8 A 1553 1464 0.03      
9 A 1474 1389 4.20      
10 A 1432 1350 0.27      
11 A 1357 1279 0.38      
12 A 1245 1173 0.05      
13 A 1139 1073 0.04      
14 A 1030 970 0.13      
15 A 868 818 0.01      
16 A 826 778 1.85      
17 A 333 314 0.03      
18 A 284 268 0.02      
19 A 116 109 0.01      
20 B 3196 3012 41.80      
21 B 3189 3005 63.84      
22 B 3144 2963 29.69      
23 B 3104 2924 19.06      
24 B 3091 2913 24.62      
25 B 1571 1481 10.97      
26 B 1565 1474 8.19      
27 B 1551 1461 0.31      
28 B 1475 1390 6.62      
29 B 1418 1336 1.97      
30 B 1335 1258 0.33      
31 B 1197 1128 2.80      
32 B 1011 953 0.45      
33 B 1000 942 3.69      
34 B 772 727 4.43      
35 B 450 424 0.51      
36 B 227 214 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29916.1 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 28187.0 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/6-31G*
ABC
0.78339 0.12180 0.11435

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability