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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP3=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-157.993107
Energy at 298.15K-158.003740
HF Energy-157.314349
Nuclear repulsion energy129.894546
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=FULL/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 117 117 0.01      
Au 224 224 0.00      
Bu 257 257 0.00      
Bg 259 259 0.00      
Ag 427 427 0.00      
Au 732 732 1.94      
Bg 807 807 0.00      
Ag 853 853 0.00      
Au 956 956 0.49      
Bu 976 976 3.37      
Bu 1042 1042 0.17      
Ag 1094 1094 0.00      
Ag 1176 1176 0.00      
Bg 1209 1209 0.00      
Au 1288 1288 0.27      
Bu 1317 1317 3.15      
Bg 1330 1330 0.00      
Ag 1400 1400 0.00      
Bu 1411 1411 3.75      
Ag 1414 1414 0.00      
Ag 1484 1484 0.00      
Bu 1487 1487 1.58      
Bg 1495 1495 0.00      
Au 1496 1496 12.05      
Ag 1500 1500 0.00      
Bu 1507 1507 6.33      
Ag 3047 3047 0.00      
Bu 3054 3054 39.35      
Bu 3056 3056 84.67      
Ag 3057 3057 0.00      
Bg 3078 3078 0.00      
Au 3100 3100 21.53      
Bg 3131 3131 0.00      
Au 3134 3134 110.66      
Ag 3140 3140 0.00      
Bu 3140 3140 76.60      

Unscaled Zero Point Vibrational Energy (zpe) 29096.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29096.7 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 MP3=FULL/aug-cc-pVDZ
ABC
0.77146 0.12018 0.11282

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.425 0.639 0.000
C2 0.425 -0.639 0.000
C3 0.425 1.918 0.000
C4 -0.425 -1.918 0.000
H5 -1.086 0.634 0.884
H6 -1.086 0.634 -0.884
H7 1.086 -0.634 0.884
H8 1.086 -0.634 -0.884
H9 -0.205 2.821 0.000
H10 1.074 1.959 0.890
H11 1.074 1.959 -0.890
H12 0.205 -2.821 0.000
H13 -1.074 -1.959 0.890
H14 -1.074 -1.959 -0.890

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53591.53572.55761.10431.10432.16582.16582.19282.18652.18653.51752.82192.8219
C21.53592.55761.53572.16582.16581.10431.10433.51752.82192.82192.19282.18652.1865
C31.53572.55763.92942.17152.17152.78122.78121.10121.10251.10254.74444.25084.2508
C42.55761.53573.92942.78122.78122.17152.17154.74444.25084.25081.10121.10251.1025
H51.10432.16582.17152.78121.76892.51633.07592.51812.53403.09373.79362.59303.1423
H61.10432.16582.17152.78121.76893.07592.51632.51813.09372.53403.79363.14232.5930
H72.16581.10432.78122.17152.51633.07591.76893.79362.59303.14232.51812.53403.0937
H82.16581.10432.78122.17153.07592.51631.76893.79363.14232.59302.51813.09372.5340
H92.19283.51751.10124.74442.51812.51813.79363.79361.78121.78125.65724.93904.9390
H102.18652.82191.10254.25082.53403.09372.59303.14231.78121.78084.93904.46744.8093
H112.18652.82191.10254.25083.09372.53403.14232.59301.78121.78084.93904.80934.4674
H123.51752.19284.74441.10123.79363.79362.51812.51815.65724.93904.93901.78121.7812
H132.82192.18654.25081.10252.59303.14232.53403.09374.93904.46744.80931.78121.7808
H142.82192.18654.25081.10253.14232.59303.09372.53404.93904.80934.46741.78121.7808

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.747 C1 C2 H7 109.136
C1 C2 H8 109.136 C1 C3 H9 111.462
C1 C3 H11 110.882 C1 C3 H12 30.968
C2 C1 C3 112.747 C2 C1 H5 109.136
C2 C1 H6 109.136 C2 C4 H10 17.313
C2 C4 H13 110.882 C2 C4 H14 110.882
C3 C1 H5 109.594 C3 C1 H6 109.594
C4 C2 H7 109.594 C4 C2 H8 109.594
H5 C1 H6 106.434 H7 C2 H8 106.434
H9 C3 H11 107.863 H9 C3 H12 142.430
H10 C4 H13 94.118 H10 C4 H14 114.215
H11 C3 H12 93.665 H13 C4 H14 107.735
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-157.992069
Energy at 298.15K 
Nuclear repulsion energy 
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=FULL/aug-cc-pVDZ
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 3148 3148 32.82      
2 A 3135 3135 3.79      
3 A 3095 3095 27.03      
4 A 3060 3060 21.54      
5 A 3053 3053 25.42      
6 A 1510 1510 0.91      
7 A 1503 1503 3.66      
8 A 1485 1485 0.12      
9 A 1412 1412 2.89      
10 A 1384 1384 0.19      
11 A 1312 1312 0.27      
12 A 1199 1199 0.07      
13 A 1111 1111 0.11      
14 A 993 993 0.16      
15 A 844 844 0.02      
16 A 798 798 1.01      
17 A 320 320 0.01      
18 A 276 276 0.01      
19 A 111 111 0.00      
20 B 3142 3142 59.59      
21 B 3135 3135 82.44      
22 B 3099 3099 25.16      
23 B 3058 3058 24.34      
24 B 3053 3053 31.44      
25 B 1501 1501 11.04      
26 B 1495 1495 5.19      
27 B 1482 1482 0.19      
28 B 1416 1416 5.60      
29 B 1367 1367 1.83      
30 B 1287 1287 0.40      
31 B 1158 1158 1.46      
32 B 985 985 1.18      
33 B 964 964 1.26      
34 B 744 744 2.19      
35 B 436 436 0.16      
36 B 215 215 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29142.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29142.5 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=FULL/aug-cc-pVDZ
ABC
0.77146 0.12018 0.11282

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability