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: MP2/6-31G

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 MP2/6-31G
 hartrees
Energy at 0K-157.605228
Energy at 298.15K-157.615953
HF Energy-157.232803
Nuclear repulsion energy129.372525
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 MP2/6-31G
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
Au 122 117 0.00      
Au 227 217 0.00      
Bg 263 252 0.00      
Bu 268 256 0.06      
Ag 437 418 0.00      
Au 760 727 3.52      
Bg 852 815 0.00      
Ag 859 822 0.00      
Au 1007 963 1.10      
Bu 1017 974 5.46      
Bu 1045 1000 2.35      
Ag 1100 1052 0.00      
Ag 1215 1162 0.00      
Bg 1282 1227 0.00      
Au 1345 1286 0.21      
Bg 1374 1315 0.00      
Bu 1388 1328 1.96      
Ag 1443 1380 0.00      
Bu 1485 1421 6.22      
Ag 1485 1421 0.00      
Ag 1564 1497 0.00      
Bu 1567 1499 2.71      
Au 1573 1505 12.76      
Bg 1573 1505 0.00      
Ag 1576 1508 0.00      
Bu 1585 1517 5.92      
Ag 3036 2905 0.00      
Bu 3044 2913 58.62      
Bu 3052 2920 61.64      
Ag 3053 2921 0.00      
Bg 3070 2937 0.00      
Au 3093 2959 31.34      
Bg 3134 2999 0.00      
Au 3138 3002 114.70      
Ag 3138 3002 0.00      
Bu 3138 3003 81.64      

Unscaled Zero Point Vibrational Energy (zpe) 29653.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 28372.2 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 MP2/6-31G
ABC
0.77077 0.11848 0.11129

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.426 0.645 0.000
C2 0.426 -0.645 0.000
C3 0.426 1.934 0.000
C4 -0.426 -1.934 0.000
H5 -1.086 0.638 0.884
H6 -1.086 0.638 -0.884
H7 1.086 -0.638 0.884
H8 1.086 -0.638 -0.884
H9 -0.207 2.832 0.000
H10 1.072 1.973 0.889
H11 1.072 1.973 -0.889
H12 0.207 -2.832 0.000
H13 -1.072 -1.973 0.889
H14 -1.072 -1.973 -0.889

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.54681.54542.57931.10291.10292.17192.17192.19792.19092.19093.53472.83972.8397
C21.54682.57931.54542.17192.17191.10291.10293.53472.83972.83972.19792.19092.1909
C31.54542.57933.96112.17902.17902.79902.79901.09911.09991.09994.77134.27824.2782
C42.57931.54543.96112.79902.79902.17902.17904.77134.27824.27821.09911.09991.0999
H51.10292.17192.17902.79901.76732.52013.07812.52312.53793.09603.80782.61153.1565
H61.10292.17192.17902.79901.76733.07812.52012.52313.09602.53793.80783.15652.6115
H72.17191.10292.79902.17902.52013.07811.76733.80782.61153.15652.52312.53793.0960
H82.17191.10292.79902.17903.07812.52011.76733.80783.15652.61152.52313.09602.5379
H92.19793.53471.09914.77132.52312.52313.80783.80781.77951.77955.67954.96284.9628
H102.19092.83971.09994.27822.53793.09602.61153.15651.77951.77904.96284.49114.8306
H112.19092.83971.09994.27823.09602.53793.15652.61151.77951.77904.96284.83064.4911
H123.53472.19794.77131.09913.80783.80782.52312.52315.67954.96284.96281.77951.7795
H132.83972.19094.27821.09992.61153.15652.53793.09604.96284.49114.83061.77951.7790
H142.83972.19094.27821.09993.15652.61153.09602.53794.96284.83064.49111.77951.7790

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.051 C1 C2 H7 108.949
C1 C2 H8 108.949 C1 C3 H9 111.304
C1 C3 H11 110.704 C1 C3 H12 30.859
C2 C1 C3 113.051 C2 C1 H5 108.949
C2 C1 H6 108.949 C2 C4 H10 17.265
C2 C4 H13 110.704 C2 C4 H14 110.704
C3 C1 H5 109.594 C3 C1 H6 109.594
C4 C2 H7 109.594 C4 C2 H8 109.594
H5 C1 H6 106.488 H7 C2 H8 106.488
H9 C3 H11 108.036 H9 C3 H12 142.163
H10 C4 H13 94.008 H10 C4 H14 113.963
H11 C3 H12 93.573 H13 C4 H14 107.929
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-157.604042
Energy at 298.15K 
Nuclear repulsion energy131.193763
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 MP2/6-31G
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 3150 3013 39.03      
2 A 3134 2999 0.28      
3 A 3081 2948 26.45      
4 A 3057 2925 21.30      
5 A 3042 2910 27.07      
6 A 1584 1516 2.04      
7 A 1577 1509 3.36      
8 A 1562 1495 0.01      
9 A 1488 1424 3.63      
10 A 1423 1362 0.87      
11 A 1359 1300 0.33      
12 A 1260 1205 0.06      
13 A 1129 1080 0.06      
14 A 1030 985 0.26      
15 A 860 823 0.38      
16 A 819 783 1.29      
17 A 327 313 0.04      
18 A 267 256 0.01      
19 A 112 107 0.01      
20 B 3141 3006 58.79      
21 B 3136 3000 87.92      
22 B 3088 2955 35.99      
23 B 3054 2922 24.32      
24 B 3038 2907 28.53      
25 B 1579 1511 10.17      
26 B 1572 1504 7.49      
27 B 1563 1495 0.40      
28 B 1481 1417 5.42      
29 B 1443 1380 3.19      
30 B 1344 1286 0.14      
31 B 1205 1153 2.57      
32 B 1015 971 2.73      
33 B 990 947 1.69      
34 B 777 743 4.09      
35 B 450 431 0.48      
36 B 220 211 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29676.9 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 28394.9 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 MP2/6-31G
ABC
0.77077 0.11848 0.11129

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability