return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3CH2CH2CH3 (Butane)

using model chemistry: MP4=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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-157.914470
Energy at 298.15K-157.925153
HF Energy-157.297344
Nuclear repulsion energy130.354413
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 MP4=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        
Au 232 223        
Bu 265 255        
Bg 270 259        
Ag 434 417        
Au 747 719        
Bg 829 797        
Ag 866 833        
Au 983 945        
Bu 1000 962        
Bu 1053 1013        
Ag 1104 1062        
Ag 1199 1153        
Bg 1248 1200        
Au 1322 1271        
Bu 1351 1299        
Bg 1359 1307        
Ag 1439 1384        
Ag 1459 1403        
Bu 1460 1404        
Ag 1537 1478        
Bu 1539 1480        
Bg 1546 1487        
Au 1547 1488        
Ag 1551 1491        
Bu 1559 1499        
Ag 3033 2917        
Bu 3040 2923        
Bu 3051 2934        
Ag 3052 2935        
Bg 3066 2948        
Au 3087 2968        
Bg 3129 3009        
Au 3132 3011        
Ag 3133 3013        
Bu 3134 3014        

Unscaled Zero Point Vibrational Energy (zpe) 29437.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 28307.2 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 MP4=FULL/6-31G*
ABC
0.77813 0.12097 0.11358

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=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 1.069 1.953 0.887
H11 1.069 1.953 -0.887
H12 0.206 -2.812 0.000
H13 -1.069 -1.953 0.887
H14 -1.069 -1.953 -0.887

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52991.52912.54971.10151.10152.15812.15812.18492.17782.17783.50632.81382.8138
C21.52992.54971.52912.15812.15811.10151.10153.50632.81382.81382.18492.17782.1778
C31.52912.54973.91632.16412.16412.77232.77231.09771.09851.09854.72884.23694.2369
C42.54971.52913.91632.77232.77232.16412.16414.72884.23694.23691.09771.09851.0985
H51.10152.15812.16412.77231.76142.50963.06612.50952.52623.08333.78162.58533.1318
H61.10152.15812.16412.77231.76143.06612.50962.50953.08332.52623.78163.13182.5853
H72.15811.10152.77232.16412.50963.06611.76143.78162.58533.13182.50952.52623.0833
H82.15811.10152.77232.16413.06612.50961.76143.78163.13182.58532.50953.08332.5262
H92.18493.50631.09774.72882.50952.50953.78163.78161.77511.77515.63884.92314.9231
H102.17782.81381.09854.23692.52623.08332.58533.13181.77511.77394.92314.45344.7937
H112.17782.81381.09854.23693.08332.52623.13182.58531.77511.77394.92314.79374.4534
H123.50632.18494.72881.09773.78163.78162.50952.50955.63884.92314.92311.77511.7751
H132.81382.17784.23691.09852.58533.13182.52623.08334.92314.45344.79371.77511.7739
H142.81382.17784.23691.09853.13182.58533.08332.52624.92314.79374.45341.77511.7739

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.923 C1 C2 H7 109.116
C1 C2 H8 109.116 C1 C3 H9 111.508
C1 C3 H11 110.893 C1 C3 H12 30.927
C2 C1 C3 112.923 C2 C1 H5 109.116
C2 C1 H6 109.116 C2 C4 H10 17.279
C2 C4 H13 110.893 C2 C4 H14 110.893
C3 C1 H5 109.641 C3 C1 H6 109.641
C4 C2 H7 109.641 C4 C2 H8 109.641
H5 C1 H6 106.179 H7 C2 H8 106.179
H9 C3 H11 107.848 H9 C3 H12 142.435
H10 C4 H13 94.156 H10 C4 H14 114.238
H11 C3 H12 93.692 H13 C4 H14 107.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-157.913368
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 MP4=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 3145 3024        
2 A 3130 3010        
3 A 3078 2960        
4 A 3056 2939        
5 A 3039 2923        
6 A 1559 1499        
7 A 1553 1494        
8 A 1536 1477        
9 A 1460 1404        
10 A 1420 1365        
11 A 1342 1291        
12 A 1232 1185        
13 A 1123 1080        
14 A 1018 979        
15 A 857 824        
16 A 815 784        
17 A 328 316        
18 A 278 267        
19 A 111 106        
20 B 3137 3016        
21 B 3131 3011        
22 B 3084 2966        
23 B 3053 2936        
24 B 3037 2920        
25 B 1554 1494        
26 B 1546 1486        
27 B 1534 1475        
28 B 1461 1405        
29 B 1405 1351        
30 B 1320 1270        
31 B 1185 1139        
32 B 997 959        
33 B 989 951        
34 B 763 734        
35 B 445 428        
36 B 224 215        

Unscaled Zero Point Vibrational Energy (zpe) 29471.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 28339.4 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 MP4=FULL/6-31G*
ABC
0.77813 0.12097 0.11358

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability