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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-157.966856
Energy at 298.15K-157.977553
HF Energy-157.314712
Nuclear repulsion energy130.657420
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 116 109 0.01      
Au 230 216 0.00      
Bg 262 247 0.00      
Bu 265 249 0.00      
Ag 435 410 0.00      
Au 750 707 1.45      
Bg 833 785 0.00      
Ag 870 820 0.00      
Au 983 927 0.40      
Bu 1004 946 3.49      
Bu 1058 997 0.06      
Ag 1110 1046 0.00      
Ag 1206 1137 0.00      
Bg 1252 1180 0.00      
Au 1325 1249 0.67      
Bg 1361 1282 0.00      
Bu 1363 1284 2.79      
Ag 1452 1368 0.00      
Bu 1468 1383 4.80      
Ag 1468 1383 0.00      
Ag 1540 1451 0.00      
Bu 1541 1452 2.55      
Bg 1548 1458 0.00      
Au 1548 1459 13.22      
Ag 1552 1463 0.00      
Bu 1560 1470 6.23      
Ag 3088 2910 0.00      
Bu 3095 2916 53.69      
Bu 3099 2920 79.24      
Ag 3100 2922 0.00      
Bg 3122 2942 0.00      
Au 3143 2961 26.88      
Bg 3179 2995 0.00      
Au 3182 2998 115.17      
Ag 3184 3000 0.00      
Bu 3185 3001 81.15      

Unscaled Zero Point Vibrational Energy (zpe) 29737.6 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 28021.7 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 CCD/6-31+G**
ABC
0.78458 0.12111 0.11374

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

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 1.912 0.000
C4 -0.422 -1.912 0.000
H5 -1.077 0.632 0.877
H6 -1.077 0.632 -0.877
H7 1.077 -0.632 0.877
H8 1.077 -0.632 -0.877
H9 -0.205 2.805 0.000
H10 1.064 1.953 0.882
H11 1.064 1.953 -0.882
H12 0.205 -2.805 0.000
H13 -1.064 -1.953 0.882
H14 -1.064 -1.953 -0.882

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52921.52842.54961.09461.09462.15152.15152.17792.17152.17153.49912.81072.8107
C21.52922.54961.52842.15152.15151.09461.09463.49912.81072.81072.17792.17152.1715
C31.52842.54963.91602.15742.15742.76972.76971.09111.09201.09204.72184.23344.2334
C42.54961.52843.91602.76972.76972.15742.15744.72184.23344.23341.09111.09201.0920
H51.09462.15152.15742.76971.75312.49863.05232.49982.51593.06973.77192.58493.1265
H61.09462.15152.15742.76971.75313.05232.49862.49983.06972.51593.77193.12652.5849
H72.15151.09462.76972.15742.49863.05231.75313.77192.58493.12652.49982.51593.0697
H82.15151.09462.76972.15743.05232.49861.75313.77193.12652.58492.49983.06972.5159
H92.17793.49911.09114.72182.49982.49983.77193.77191.76521.76525.62464.91414.9141
H102.17152.81071.09204.23342.51593.06972.58493.12651.76521.76454.91414.44744.7847
H112.17152.81071.09204.23343.06972.51593.12652.58491.76521.76454.91414.78474.4474
H123.49912.17794.72181.09113.77193.77192.49982.49985.62464.91414.91411.76521.7652
H132.81072.17154.23341.09202.58493.12652.51593.06974.91414.44744.78471.76521.7645
H142.81072.17154.23341.09203.12652.58493.06972.51594.91414.78474.44741.76521.7645

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.999 C1 C2 H7 109.049
C1 C2 H8 109.049 C1 C3 H9 111.403
C1 C3 H11 110.833 C1 C3 H12 30.880
C2 C1 C3 112.999 C2 C1 H5 109.049
C2 C1 H6 109.049 C2 C4 H10 17.265
C2 C4 H13 110.833 C2 C4 H14 110.833
C3 C1 H5 109.558 C3 C1 H6 109.558
C4 C2 H7 109.558 C4 C2 H8 109.558
H5 C1 H6 106.411 H7 C2 H8 106.411
H9 C3 H11 107.915 H9 C3 H12 142.283
H10 C4 H13 94.127 H10 C4 H14 114.125
H11 C3 H12 93.676 H13 C4 H14 107.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-157.965722
Energy at 298.15K 
Nuclear repulsion energy132.504640
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/6-31+G**
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 3196 3011 38.06      
2 A 3180 2997 0.80      
3 A 3134 2954 27.52      
4 A 3104 2925 19.46      
5 A 3093 2915 33.55      
6 A 1560 1470 1.07      
7 A 1554 1464 4.19      
8 A 1538 1449 0.12      
9 A 1468 1383 3.16      
10 A 1431 1349 0.31      
11 A 1347 1269 0.21      
12 A 1237 1165 0.10      
13 A 1129 1064 0.08      
14 A 1023 964 0.10      
15 A 859 810 0.00      
16 A 819 771 0.93      
17 A 327 308 0.00      
18 A 274 258 0.00      
19 A 114 107 0.01      
20 B 3188 3004 55.61      
21 B 3181 2998 90.76      
22 B 3140 2959 31.84      
23 B 3101 2922 27.55      
24 B 3091 2913 32.70      
25 B 1554 1464 9.70      
26 B 1548 1459 7.60      
27 B 1535 1447 0.43      
28 B 1472 1387 5.96      
29 B 1416 1335 2.31      
30 B 1323 1247 0.43      
31 B 1191 1122 1.40      
32 B 1001 943 0.51      
33 B 991 934 1.66      
34 B 765 721 1.90      
35 B 444 419 0.13      
36 B 220 207 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 29773.2 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 28055.3 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/6-31+G**
ABC
0.78458 0.12111 0.11374

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability