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All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-157.916904
Energy at 298.15K-157.927580
HF Energy-157.297277
Nuclear repulsion energy130.314291
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)=FULL/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 120 116 0.00      
Au 231 224 0.00      
Bu 265 257 0.00      
Bg 268 261 0.00      
Ag 434 421 0.00      
Au 746 724 0.00      
Bg 828 804 0.00      
Ag 865 840 0.00      
Au 982 953 0.00      
Bu 1000 970 0.00      
Bu 1052 1021 0.00      
Ag 1103 1070 0.00      
Ag 1198 1163 0.00      
Bg 1247 1210 0.00      
Au 1320 1281 0.00      
Bu 1351 1311 0.00      
Bg 1358 1318 0.00      
Ag 1439 1397 0.00      
Ag 1459 1416 0.00      
Bu 1459 1416 0.00      
Ag 1535 1490 0.00      
Bu 1536 1491 0.00      
Bg 1544 1499 0.00      
Au 1544 1499 0.00      
Ag 1548 1503 0.00      
Bu 1557 1511 0.00      
Ag 3027 2938 0.00      
Bu 3033 2944 0.00      
Bu 3045 2955 0.00      
Ag 3046 2956 0.00      
Bg 3055 2966 0.00      
Au 3076 2986 0.00      
Bg 3118 3026 0.00      
Au 3121 3029 0.00      
Ag 3122 3031 0.00      
Bu 3123 3031 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 29375.1 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 28514.4 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)=FULL/6-31G*
ABC
0.77743 0.12091 0.11352

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

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 1.912 0.000
C4 -0.423 -1.912 0.000
H5 -1.084 0.632 0.881
H6 -1.084 0.632 -0.881
H7 1.084 -0.632 0.881
H8 1.084 -0.632 -0.881
H9 -0.206 2.812 0.000
H10 1.070 1.954 0.887
H11 1.070 1.954 -0.887
H12 0.206 -2.812 0.000
H13 -1.070 -1.954 0.887
H14 -1.070 -1.954 -0.887

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.53041.52962.55021.10181.10182.15892.15892.18532.17852.17853.50712.81442.8144
C21.53042.55021.52962.15892.15891.10181.10183.50712.81442.81442.18532.17852.1785
C31.52962.55023.91722.16472.16472.77312.77311.09821.09891.09894.72984.23804.2380
C42.55021.52963.91722.77312.77312.16472.16474.72984.23804.23801.09821.09891.0989
H51.10182.15892.16472.77311.76222.51053.06722.50992.52693.08423.78282.58603.1328
H61.10182.15892.16472.77311.76223.06722.51052.50993.08422.52693.78283.13282.5860
H72.15891.10182.77312.16472.51053.06721.76223.78282.58603.13282.50992.52693.0842
H82.15891.10182.77312.16473.06722.51051.76223.78283.13282.58602.50993.08422.5269
H92.18533.50711.09824.72982.50992.50993.78283.78281.77591.77595.64004.92414.9241
H102.17852.81441.09894.23802.52693.08422.58603.13281.77591.77474.92414.45454.7950
H112.17852.81441.09894.23803.08422.52693.13282.58601.77591.77474.92414.79504.4545
H123.50712.18534.72981.09823.78283.78282.50992.50995.64004.92414.92411.77591.7759
H132.81442.17854.23801.09892.58603.13282.52693.08424.92414.45454.79501.77591.7747
H142.81442.17854.23801.09893.13282.58603.08422.52694.92414.79504.45451.77591.7747

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.904 C1 C2 H7 109.124
C1 C2 H8 109.124 C1 C3 H9 111.482
C1 C3 H11 110.892 C1 C3 H12 30.938
C2 C1 C3 112.904 C2 C1 H5 109.124
C2 C1 H6 109.124 C2 C4 H10 17.284
C2 C4 H13 110.892 C2 C4 H14 110.892
C3 C1 H5 109.634 C3 C1 H6 109.634
C4 C2 H7 109.634 C4 C2 H8 109.634
H5 C1 H6 106.197 H7 C2 H8 106.197
H9 C3 H11 107.859 H9 C3 H12 142.419
H10 C4 H13 94.151 H10 C4 H14 114.237
H11 C3 H12 93.686 H13 C4 H14 107.699
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-157.915796
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)=FULL/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 3134 3043        
2 A 3119 3028        
3 A 3068 2978        
4 A 3050 2960        
5 A 3033 2944        
6 A 1557 1511        
7 A 1551 1506        
8 A 1534 1489        
9 A 1459 1417        
10 A 1420 1378        
11 A 1341 1301        
12 A 1231 1195        
13 A 1122 1089        
14 A 1017 987        
15 A 855 830        
16 A 814 790        
17 A 328 318        
18 A 277 269        
19 A 110 107        
20 B 3126 3034        
21 B 3120 3029        
22 B 3074 2984        
23 B 3046 2957        
24 B 3030 2941        
25 B 1551 1506        
26 B 1543 1498        
27 B 1532 1487        
28 B 1461 1418        
29 B 1404 1363        
30 B 1319 1280        
31 B 1183 1149        
32 B 996 967        
33 B 988 959        
34 B 762 740        
35 B 445 432        
36 B 223 216        

Unscaled Zero Point Vibrational Energy (zpe) 29409.7 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 28548.0 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 CCSD(T)=FULL/6-31G*
ABC
0.77743 0.12091 0.11352

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

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability