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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31+G**
 hartrees
Energy at 0K-157.988588
Energy at 298.15K-157.999230
HF Energy-157.314513
Nuclear repulsion energy130.456105
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 CCSD(T)/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 110 106        
Au 226 217        
Bg 259 248        
Bu 261 250        
Ag 430 413        
Au 743 713        
Bg 824 791        
Ag 860 825        
Au 973 933        
Bu 993 953        
Bu 1045 1003        
Ag 1098 1053        
Ag 1193 1145        
Bg 1240 1190        
Au 1311 1258        
Bg 1346 1292        
Bu 1347 1292        
Ag 1434 1376        
Ag 1451 1392        
Bu 1452 1394        
Ag 1526 1464        
Bu 1527 1465        
Bg 1535 1473        
Au 1536 1474        
Ag 1538 1476        
Bu 1546 1484        
Ag 3058 2934        
Bu 3064 2940        
Bu 3072 2948        
Ag 3074 2949        
Bg 3090 2965        
Au 3111 2986        
Bg 3151 3023        
Au 3154 3026        
Ag 3156 3028        
Bu 3157 3029        

Unscaled Zero Point Vibrational Energy (zpe) 29444.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 28254.7 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 CCSD(T)/6-31+G**
ABC
0.78148 0.12081 0.11345

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.423 0.638 0.000
C2 0.423 -0.638 0.000
C3 0.423 1.914 0.000
C4 -0.423 -1.914 0.000
H5 -1.079 0.632 0.879
H6 -1.079 0.632 -0.879
H7 1.079 -0.632 0.879
H8 1.079 -0.632 -0.879
H9 -0.204 2.809 0.000
H10 1.066 1.954 0.884
H11 1.066 1.954 -0.884
H12 0.204 -2.809 0.000
H13 -1.066 -1.954 0.884
H14 -1.066 -1.954 -0.884

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53141.53092.55271.09691.09692.15472.15472.18212.17452.17453.50432.81312.8131
C21.53142.55271.53092.15472.15471.09691.09693.50432.81312.81312.18212.17452.1745
C31.53092.55273.92102.16182.16182.77252.77251.09301.09391.09394.72884.23794.2379
C42.55271.53093.92102.77252.77252.16182.16184.72884.23794.23791.09301.09391.0939
H51.09692.15472.16182.77251.75722.50173.05722.50582.51993.07523.77672.58573.1293
H61.09692.15472.16182.77251.75723.05722.50172.50583.07522.51993.77673.12932.5857
H72.15471.09692.77252.16182.50173.05721.75723.77672.58573.12932.50582.51993.0752
H82.15471.09692.77252.16183.05722.50171.75723.77673.12932.58572.50583.07522.5199
H92.18213.50431.09304.72882.50582.50583.77673.77671.76861.76865.63374.92044.9204
H102.17452.81311.09394.23792.51993.07522.58573.12931.76861.76814.92044.45114.7894
H112.17452.81311.09394.23793.07522.51993.12932.58571.76861.76814.92044.78944.4511
H123.50432.18214.72881.09303.77673.77672.50582.50585.63374.92044.92041.76861.7686
H132.81312.17454.23791.09392.58573.12932.51993.07524.92044.45114.78941.76861.7681
H142.81312.17454.23791.09393.12932.58573.07522.51994.92044.78944.45111.76861.7681

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.942 C1 C2 H7 109.013
C1 C2 H8 109.013 C1 C3 H9 111.442
C1 C3 H11 110.776 C1 C3 H12 30.887
C2 C1 C3 112.942 C2 C1 H5 109.013
C2 C1 H6 109.013 C2 C4 H10 17.277
C2 C4 H13 110.776 C2 C4 H14 110.776
C3 C1 H5 109.604 C3 C1 H6 109.604
C4 C2 H7 109.604 C4 C2 H8 109.604
H5 C1 H6 106.454 H7 C2 H8 106.454
H9 C3 H11 107.939 H9 C3 H12 142.329
H10 C4 H13 94.056 H10 C4 H14 114.073
H11 C3 H12 93.614 H13 C4 H14 107.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-157.987504
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 CCSD(T)/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 3167 3039        
2 A 3152 3024        
3 A 3103 2978        
4 A 3077 2952        
5 A 3063 2940        
6 A 1548 1485        
7 A 1540 1478        
8 A 1524 1462        
9 A 1452 1393        
10 A 1412 1355        
11 A 1332 1278        
12 A 1225 1175        
13 A 1116 1071        
14 A 1010 970        
15 A 850 815        
16 A 811 778        
17 A 323 310        
18 A 272 261        
19 A 112 107        
20 B 3159 3031        
21 B 3153 3025        
22 B 3109 2983        
23 B 3074 2950        
24 B 3060 2937        
25 B 1541 1479        
26 B 1535 1473        
27 B 1521 1460        
28 B 1455 1396        
29 B 1399 1343        
30 B 1310 1257        
31 B 1179 1131        
32 B 989 949        
33 B 981 941        
34 B 757 726        
35 B 440 422        
36 B 220 211        

Unscaled Zero Point Vibrational Energy (zpe) 29482.8 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 28291.7 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 CCSD(T)/6-31+G**
ABC
0.78148 0.12081 0.11345

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability