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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-158.138408
Energy at 298.15K-158.149133
HF Energy-157.355677
Nuclear repulsion energy131.652479
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/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 123 116 0.01      
Au 238 226 0.00      
Bu 257 244 0.01      
Bg 278 264 0.00      
Ag 430 409 0.00      
Au 749 711 3.09      
Bg 818 777 0.00      
Ag 866 822 0.00      
Au 973 924 0.81      
Bu 992 942 5.59      
Bu 1055 1002 0.07      
Ag 1108 1051 0.00      
Ag 1191 1131 0.00      
Bg 1222 1160 0.00      
Au 1305 1239 0.22      
Bu 1330 1263 1.56      
Bg 1351 1282 0.00      
Ag 1409 1338 0.00      
Ag 1422 1350 0.00      
Bu 1424 1352 6.80      
Ag 1508 1431 0.00      
Bu 1516 1439 1.13      
Bg 1527 1449 0.00      
Au 1529 1451 14.83      
Ag 1531 1454 0.00      
Bu 1535 1457 9.29      
Ag 3076 2921 0.00      
Bu 3084 2928 18.64      
Ag 3087 2931 0.00      
Bu 3088 2932 84.09      
Bg 3097 2940 0.00      
Au 3120 2962 19.21      
Bg 3156 2997 0.00      
Au 3159 2999 77.71      
Ag 3164 3004 0.00      
Bu 3164 3004 56.34      

Unscaled Zero Point Vibrational Energy (zpe) 29440.3 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 27950.6 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 MP2=FULL/cc-pVTZ
ABC
0.79252 0.12341 0.11583

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.420 0.631 0.000
C2 0.420 -0.631 0.000
C3 0.420 1.893 0.000
C4 -0.420 -1.893 0.000
H5 -1.072 0.623 0.872
H6 -1.072 0.623 -0.872
H7 1.072 -0.623 0.872
H8 1.072 -0.623 -0.872
H9 -0.196 2.787 0.000
H10 1.061 1.929 0.877
H11 1.061 1.929 -0.877
H12 0.196 -2.787 0.000
H13 -1.061 -1.929 0.877
H14 -1.061 -1.929 -0.877

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.51651.51672.52451.08851.08852.13562.13562.16732.15552.15553.47292.78052.7805
C21.51652.52451.51672.13562.13561.08851.08853.47292.78052.78052.16732.15552.1555
C31.51672.52453.87902.14502.14502.74192.74191.08531.08651.08654.68554.19174.1917
C42.52451.51673.87902.74192.74192.14502.14504.68554.19174.19171.08531.08651.0865
H51.08852.13562.14502.74191.74322.48043.03172.49172.50073.05153.74102.55183.0935
H61.08852.13562.14502.74191.74323.03172.48042.49173.05152.50073.74103.09352.5518
H72.13561.08852.74192.14502.48043.03171.74323.74102.55183.09352.49172.50073.0515
H82.13561.08852.74192.14503.03172.48041.74323.74103.09352.55182.49173.05152.5007
H92.16733.47291.08534.68552.49172.49173.74103.74101.75631.75635.58724.87364.8736
H102.15552.78051.08654.19172.50073.05152.55183.09351.75631.75404.87364.40224.7387
H112.15552.78051.08654.19173.05152.50073.09352.55181.75631.75404.87364.73874.4022
H123.47292.16734.68551.08533.74103.74102.49172.49175.58724.87364.87361.75631.7563
H132.78052.15554.19171.08652.55183.09352.50073.05154.87364.40224.73871.75631.7540
H142.78052.15554.19171.08653.09352.55183.05152.50074.87364.73874.40221.75631.7540

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.670 C1 C2 H7 109.026
C1 C2 H8 109.026 C1 C3 H9 111.737
C1 C3 H11 110.713 C1 C3 H12 30.918
C2 C1 C3 112.670 C2 C1 H5 109.026
C2 C1 H6 109.026 C2 C4 H10 17.301
C2 C4 H13 110.713 C2 C4 H14 110.713
C3 C1 H5 109.757 C3 C1 H6 109.757
C4 C2 H7 109.757 C4 C2 H8 109.757
H5 C1 H6 106.407 H7 C2 H8 106.407
H9 C3 H11 107.937 H9 C3 H12 142.654
H10 C4 H13 93.953 H10 C4 H14 113.998
H11 C3 H12 93.476 H13 C4 H14 107.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-158.137478
Energy at 298.15K 
Nuclear repulsion energy133.594648
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/cc-pVTZ
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 3172 3012 25.88      
2 A 3159 2999 1.74      
3 A 3115 2957 24.39      
4 A 3091 2934 24.90      
5 A 3076 2921 10.34      
6 A 1540 1462 1.52      
7 A 1531 1453 4.70      
8 A 1511 1435 0.03      
9 A 1424 1351 4.73      
10 A 1394 1323 0.21      
11 A 1334 1266 0.30      
12 A 1210 1149 0.04      
13 A 1126 1069 0.14      
14 A 1007 956 0.13      
15 A 858 815 0.02      
16 A 813 772 1.62      
17 A 331 314 0.02      
18 A 281 266 0.02      
19 A 110 104 0.00      
20 B 3165 3005 39.67      
21 B 3158 2999 58.06      
22 B 3117 2959 22.92      
23 B 3089 2933 21.61      
24 B 3081 2925 25.18      
25 B 1532 1454 10.75      
26 B 1526 1448 9.33      
27 B 1507 1431 0.57      
28 B 1426 1354 6.61      
29 B 1384 1314 0.68      
30 B 1306 1240 0.30      
31 B 1170 1111 1.87      
32 B 998 947 1.44      
33 B 981 931 2.35      
34 B 758 720 3.39      
35 B 437 415 0.34      
36 B 225 213 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29470.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 27979.0 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/cc-pVTZ
ABC
0.79252 0.12341 0.11583

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability