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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-157.603142
Energy at 298.15K-157.613908
HF Energy-157.233626
Nuclear repulsion energy129.749086
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 CID/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 122 114 0.00      
Au 226 211 0.00      
Bg 261 244 0.00      
Bu 273 255 0.05      
Ag 444 415 0.00      
Au 770 721 3.55      
Bg 864 808 0.00      
Ag 874 817 0.00      
Au 1021 955 1.11      
Bu 1033 967 5.31      
Bu 1063 994 2.32      
Ag 1116 1043 0.00      
Ag 1234 1154 0.00      
Bg 1298 1214 0.00      
Au 1363 1275 0.16      
Bg 1394 1304 0.00      
Bu 1413 1322 1.14      
Ag 1474 1379 0.00      
Ag 1510 1412 0.00      
Bu 1511 1413 7.77      
Ag 1584 1482 0.00      
Bu 1584 1482 3.31      
Bg 1590 1487 0.00      
Au 1590 1487 13.76      
Ag 1593 1490 0.00      
Bu 1604 1500 7.04      
Ag 3072 2873 0.00      
Bu 3078 2879 62.60      
Bu 3086 2886 62.92      
Ag 3092 2892 0.00      
Bg 3097 2897 0.00      
Au 3120 2918 25.77      
Bg 3158 2954 0.00      
Au 3163 2958 129.41      
Ag 3164 2959 0.00      
Bu 3164 2959 90.03      

Unscaled Zero Point Vibrational Energy (zpe) 30001.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 28057.8 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 CID/6-31G
ABC
0.77526 0.11916 0.11191

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.425 0.643 0.000
C2 0.425 -0.643 0.000
C3 0.425 1.928 0.000
C4 -0.425 -1.928 0.000
H5 -1.084 0.638 0.880
H6 -1.084 0.638 -0.880
H7 1.084 -0.638 0.880
H8 1.084 -0.638 -0.880
H9 -0.206 2.824 0.000
H10 1.070 1.969 0.886
H11 1.070 1.969 -0.886
H12 0.206 -2.824 0.000
H13 -1.070 -1.969 0.886
H14 -1.070 -1.969 -0.886

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.54261.54092.57181.09911.09912.16642.16642.19112.18582.18583.52412.83312.8331
C21.54262.57181.54092.16642.16641.09911.09913.52412.83312.83312.19112.18582.1858
C31.54092.57183.94942.17192.17192.79172.79171.09561.09661.09664.75704.26744.2674
C42.57181.54093.94942.79172.79172.17192.17194.75704.26744.26741.09561.09661.0966
H51.09912.16642.17192.79171.76022.51493.06972.51432.53173.08703.79742.60703.1490
H61.09912.16642.17192.79171.76023.06972.51492.51433.08702.53173.79743.14902.6070
H72.16641.09912.79172.17192.51493.06971.76023.79742.60703.14902.51432.53173.0870
H82.16641.09912.79172.17193.06972.51491.76023.79743.14902.60702.51433.08702.5317
H92.19113.52411.09564.75702.51432.51433.79743.79741.77321.77325.66234.94984.9498
H102.18582.83311.09664.26742.53173.08702.60703.14901.77321.77264.94984.48184.8196
H112.18582.83311.09664.26743.08702.53173.14902.60701.77321.77264.94984.81964.4818
H123.52412.19114.75701.09563.79743.79742.51432.51435.66234.94984.94981.77321.7732
H132.83312.18584.26741.09662.60703.14902.53173.08704.94984.48184.81961.77321.7726
H142.83312.18584.26741.09663.14902.60703.08702.53174.94984.81964.48181.77321.7726

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.035 C1 C2 H7 109.026
C1 C2 H8 109.026 C1 C3 H9 111.292
C1 C3 H11 110.816 C1 C3 H12 30.866
C2 C1 C3 113.035 C2 C1 H5 109.026
C2 C1 H6 109.026 C2 C4 H10 17.265
C2 C4 H13 110.816 C2 C4 H14 110.816
C3 C1 H5 109.568 C3 C1 H6 109.568
C4 C2 H7 109.568 C4 C2 H8 109.568
H5 C1 H6 106.399 H7 C2 H8 106.399
H9 C3 H11 107.966 H9 C3 H12 142.158
H10 C4 H13 94.126 H10 C4 H14 114.059
H11 C3 H12 93.678 H13 C4 H14 107.848
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-157.601878
Energy at 298.15K 
Nuclear repulsion energy131.534278
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 CID/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 3175 2969 44.51      
2 A 3159 2954 0.58      
3 A 3111 2909 26.07      
4 A 3094 2893 20.94      
5 A 3076 2877 29.96      
6 A 1601 1497 1.59      
7 A 1596 1492 4.62      
8 A 1581 1479 0.07      
9 A 1514 1415 4.59      
10 A 1453 1359 0.58      
11 A 1380 1291 0.43      
12 A 1277 1194 0.08      
13 A 1145 1071 0.06      
14 A 1049 981 0.28      
15 A 874 817 0.36      
16 A 831 777 1.33      
17 A 332 310 0.04      
18 A 268 251 0.02      
19 A 113 105 0.00      
20 B 3166 2961 64.37      
21 B 3161 2956 98.35      
22 B 3115 2913 34.32      
23 B 3088 2888 25.54      
24 B 3072 2873 29.09      
25 B 1597 1494 12.11      
26 B 1590 1487 6.58      
27 B 1582 1480 1.25      
28 B 1508 1410 6.23      
29 B 1469 1374 1.92      
30 B 1362 1274 0.11      
31 B 1224 1145 2.63      
32 B 1031 964 2.71      
33 B 1005 940 1.67      
34 B 791 740 4.01      
35 B 457 427 0.41      
36 B 220 206 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 30032.1 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 28086.0 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 CID/6-31G
ABC
0.77526 0.11916 0.11191

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability