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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-157.962344
Energy at 298.15K-157.973073
HF Energy-157.313772
Nuclear repulsion energy130.723201
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 CCD/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 122 115 0.01      
Au 234 219 0.00      
Bu 266 249 0.01      
Bg 270 253 0.00      
Ag 435 408 0.00      
Au 750 704 1.97      
Bg 834 782 0.00      
Ag 873 819 0.00      
Au 990 928 0.59      
Bu 1009 946 3.74      
Bu 1062 996 0.08      
Ag 1113 1044 0.00      
Ag 1211 1136 0.00      
Bg 1261 1182 0.00      
Au 1336 1253 0.32      
Bu 1369 1284 4.46      
Bg 1375 1289 0.00      
Ag 1459 1368 0.00      
Bu 1476 1384 2.41      
Ag 1477 1385 0.00      
Ag 1550 1454 0.00      
Bu 1554 1457 1.23      
Bg 1562 1464 0.00      
Au 1562 1465 9.54      
Ag 1568 1470 0.00      
Bu 1574 1476 3.47      
Ag 3099 2906 0.00      
Bu 3105 2912 43.76      
Bu 3111 2917 69.39      
Ag 3112 2918 0.00      
Bg 3134 2939 0.00      
Au 3154 2957 28.09      
Bg 3192 2993 0.00      
Au 3195 2996 106.19      
Ag 3197 2997 0.00      
Bu 3197 2998 75.63      

Unscaled Zero Point Vibrational Energy (zpe) 29895.0 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 28029.6 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 CCD/6-31G**
ABC
0.78530 0.12123 0.11384

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.422 0.638 0.000
C2 0.422 -0.638 0.000
C3 0.422 1.911 0.000
C4 -0.422 -1.911 0.000
H5 -1.078 0.633 0.875
H6 -1.078 0.633 -0.875
H7 1.078 -0.633 0.875
H8 1.078 -0.633 -0.875
H9 -0.205 2.803 0.000
H10 1.064 1.952 0.881
H11 1.064 1.952 -0.881
H12 0.205 -2.803 0.000
H13 -1.064 -1.952 0.881
H14 -1.064 -1.952 -0.881

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52871.52752.54851.09401.09402.15132.15132.17672.17052.17053.49742.80962.8096
C21.52872.54851.52752.15132.15131.09401.09403.49742.80962.80962.17672.17052.1705
C31.52752.54853.91402.15632.15632.76892.76891.09031.09121.09124.71944.23154.2315
C42.54851.52753.91402.76892.76892.15632.15634.71944.23154.23151.09031.09121.0912
H51.09402.15132.15632.76891.75042.49983.05172.49812.51553.06813.77052.58453.1249
H61.09402.15132.15632.76891.75043.05172.49982.49813.06812.51553.77053.12492.5845
H72.15131.09402.76892.15632.49983.05171.75043.77052.58453.12492.49812.51553.0681
H82.15131.09402.76892.15633.05172.49981.75043.77053.12492.58452.49813.06812.5155
H92.17673.49741.09034.71942.49812.49813.77053.77051.76381.76385.62164.91194.9119
H102.17052.80961.09124.23152.51553.06812.58453.12491.76381.76264.91194.44604.7826
H112.17052.80961.09124.23153.06812.51553.12492.58451.76381.76264.91194.78264.4460
H123.49742.17674.71941.09033.77053.77052.49812.49815.62164.91194.91191.76381.7638
H132.80962.17054.23151.09122.58453.12492.51553.06814.91194.44604.78261.76381.7626
H142.80962.17054.23151.09123.12492.58453.06812.51554.91194.78264.44601.76381.7626

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.002 C1 C2 H7 109.100
C1 C2 H8 109.100 C1 C3 H9 111.411
C1 C3 H11 110.864 C1 C3 H12 30.880
C2 C1 C3 113.002 C2 C1 H5 109.100
C2 C1 H6 109.100 C2 C4 H10 17.262
C2 C4 H13 110.864 C2 C4 H14 110.864
C3 C1 H5 109.573 C3 C1 H6 109.573
C4 C2 H7 109.573 C4 C2 H8 109.573
H5 C1 H6 106.268 H7 C2 H8 106.268
H9 C3 H11 107.908 H9 C3 H12 142.291
H10 C4 H13 94.161 H10 C4 H14 114.142
H11 C3 H12 93.696 H13 C4 H14 107.738
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-157.961247
Energy at 298.15K 
Nuclear repulsion energy132.581735
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 CCD/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 3208 3007 35.39      
2 A 3194 2994 0.71      
3 A 3146 2950 25.17      
4 A 3116 2921 16.33      
5 A 3105 2911 29.29      
6 A 1574 1476 0.72      
7 A 1568 1471 2.75      
8 A 1551 1454 0.08      
9 A 1476 1384 1.82      
10 A 1441 1351 0.52      
11 A 1358 1273 0.19      
12 A 1244 1167 0.07      
13 A 1133 1062 0.02      
14 A 1028 964 0.11      
15 A 864 810 0.00      
16 A 821 770 0.98      
17 A 329 308 0.01      
18 A 278 261 0.01      
19 A 114 106 0.00      
20 B 3200 3000 53.84      
21 B 3195 2995 83.04      
22 B 3152 2955 30.91      
23 B 3113 2918 21.83      
24 B 3102 2909 27.84      
25 B 1569 1471 6.55      
26 B 1561 1463 5.53      
27 B 1548 1451 0.19      
28 B 1480 1388 4.55      
29 B 1423 1334 3.87      
30 B 1335 1252 0.42      
31 B 1197 1122 1.83      
32 B 1006 943 0.18      
33 B 997 935 1.93      
34 B 768 720 2.33      
35 B 447 419 0.21      
36 B 224 210 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29929.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 28062.1 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 CCD/6-31G**
ABC
0.78530 0.12123 0.11384

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability