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: MP2=FULL/6-31G(2df,p)

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 MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-158.024152
Energy at 298.15K-158.034900
HF Energy-157.320674
Nuclear repulsion energy131.282921
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 MP2=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 130 122 0.01      
Au 239 225 0.00      
Bu 261 246 0.09      
Bg 280 263 0.00      
Ag 433 407 0.00      
Au 750 705 4.09      
Bg 826 776 0.00      
Ag 875 823 0.00      
Au 982 923 1.32      
Bu 1000 940 7.10      
Bu 1064 1000 0.06      
Ag 1116 1049 0.00      
Ag 1199 1127 0.00      
Bg 1232 1158 0.00      
Au 1320 1241 0.05      
Bu 1340 1259 2.70      
Bg 1368 1286 0.00      
Ag 1422 1336 0.00      
Ag 1440 1353 0.00      
Bu 1441 1354 5.14      
Ag 1526 1434 0.00      
Bu 1534 1441 0.90      
Bg 1545 1452 0.00      
Au 1547 1454 12.79      
Ag 1550 1457 0.00      
Bu 1552 1459 6.74      
Ag 3101 2915 0.00      
Bu 3110 2923 19.13      
Ag 3113 2926 0.00      
Bu 3113 2926 62.72      
Bg 3146 2957 0.00      
Au 3167 2977 19.45      
Bg 3206 3013 0.00      
Ag 3206 3014 0.00      
Bu 3207 3014 43.41      
Au 3208 3015 58.65      

Unscaled Zero Point Vibrational Energy (zpe) 29773.0 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 27983.7 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 MP2=FULL/6-31G(2df,p)
ABC
0.78560 0.12295 0.11533

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.423 0.632 0.000
C2 0.423 -0.632 0.000
C3 0.423 1.896 0.000
C4 -0.423 -1.896 0.000
H5 -1.078 0.625 0.874
H6 -1.078 0.625 -0.874
H7 1.078 -0.625 0.874
H8 1.078 -0.625 -0.874
H9 -0.194 2.794 0.000
H10 1.065 1.933 0.880
H11 1.065 1.933 -0.880
H12 0.194 -2.794 0.000
H13 -1.065 -1.933 0.880
H14 -1.065 -1.933 -0.880

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.52081.52092.52821.09241.09242.14402.14402.17362.16352.16353.48072.78712.7871
C21.52082.52821.52092.14402.14401.09241.09243.48072.78712.78712.17362.16352.1635
C31.52092.52823.88552.15202.15202.74802.74801.08921.08981.08984.69534.20164.2016
C42.52821.52093.88552.74802.74802.15202.15204.69534.20164.20161.08921.08981.0898
H51.09242.14402.15202.74801.74842.49213.04432.49912.51043.06243.75122.55883.1022
H61.09242.14402.15202.74801.74843.04432.49212.49913.06242.51043.75123.10222.5588
H72.14401.09242.74802.15202.49213.04431.74843.75122.55883.10222.49912.51043.0624
H82.14401.09242.74802.15203.04432.49211.74843.75123.10222.55882.49913.06242.5104
H92.17363.48071.08924.69532.49912.49913.75123.75121.76061.76065.60064.88634.8863
H102.16352.78711.08984.20162.51043.06242.55883.10221.76061.75944.88634.41464.7523
H112.16352.78711.08984.20163.06242.51043.10222.55881.76061.75944.88634.75234.4146
H123.48072.17364.69531.08923.75123.75122.49912.49915.60064.88634.88631.76061.7606
H132.78712.16354.20161.08982.55883.10222.51043.06244.88634.41464.75231.76061.7594
H142.78712.16354.20161.08983.10222.55883.06242.51044.88634.75234.41461.76061.7594

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 112.441 C1 C2 H7 109.165
C1 C2 H8 109.165 C1 C3 H9 111.698
C1 C3 H11 110.853 C1 C3 H12 30.991
C2 C1 C3 112.441 C2 C1 H5 109.165
C2 C1 H6 109.165 C2 C4 H10 17.355
C2 C4 H13 110.853 C2 C4 H14 110.853
C3 C1 H5 109.784 C3 C1 H6 109.784
C4 C2 H7 109.784 C4 C2 H8 109.784
H5 C1 H6 106.313 H7 C2 H8 106.313
H9 C3 H11 107.806 H9 C3 H12 142.689
H10 C4 H13 94.056 H10 C4 H14 114.128
H11 C3 H12 93.598 H13 C4 H14 107.657
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-158.023440
Energy at 298.15K 
Nuclear repulsion energy133.223708
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 MP2=FULL/6-31G(2df,p)
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 3220 3026 20.21      
2 A 3204 3011 0.00      
3 A 3155 2965 14.51      
4 A 3117 2930 17.11      
5 A 3107 2921 18.73      
6 A 1558 1464 1.87      
7 A 1548 1455 3.38      
8 A 1528 1436 0.00      
9 A 1442 1355 4.07      
10 A 1409 1325 0.31      
11 A 1344 1263 0.29      
12 A 1220 1147 0.02      
13 A 1135 1066 0.08      
14 A 1015 954 0.12      
15 A 867 815 0.01      
16 A 817 768 1.89      
17 A 334 314 0.05      
18 A 286 268 0.02      
19 A 112 105 0.00      
20 B 3211 3018 30.93      
21 B 3205 3012 44.96      
22 B 3162 2972 21.58      
23 B 3114 2927 15.67      
24 B 3105 2919 19.54      
25 B 1549 1456 8.22      
26 B 1543 1450 8.70      
27 B 1525 1433 0.40      
28 B 1442 1356 6.12      
29 B 1395 1311 1.88      
30 B 1318 1239 0.49      
31 B 1179 1108 2.66      
32 B 1007 947 1.20      
33 B 988 929 3.17      
34 B 764 718 4.49      
35 B 440 413 0.58      
36 B 224 210 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 29793.2 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 28002.7 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 MP2=FULL/6-31G(2df,p)
ABC
0.78560 0.12295 0.11533

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability