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: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-158.134900
Energy at 298.15K 
HF Energy-158.009588
Nuclear repulsion energy129.876495
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 B2PLYP=FULLultrafine/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 121 121 0.00      
Au 223 223 0.00      
Bg 260 260 0.00      
Bu 267 267 0.08      
Ag 436 436 0.00      
Au 764 764 4.35      
Bg 849 849 0.00      
Ag 859 859 0.00      
Au 1003 1003 1.48      
Bu 1016 1016 6.17      
Bu 1043 1043 2.76      
Ag 1093 1093 0.00      
Ag 1209 1209 0.00      
Bg 1265 1265 0.00      
Au 1334 1334 0.07      
Bg 1368 1368 0.00      
Bu 1381 1381 2.18      
Ag 1432 1432 0.00      
Bu 1476 1476 7.01      
Ag 1477 1477 0.00      
Ag 1554 1554 0.00      
Bu 1557 1557 3.08      
Bg 1563 1563 0.00      
Au 1563 1563 14.34      
Ag 1567 1567 0.00      
Bu 1576 1576 7.21      
Ag 3036 3036 0.00      
Bu 3044 3044 59.88      
Bu 3054 3054 71.43      
Ag 3055 3055 0.00      
Bg 3064 3064 0.00      
Au 3087 3087 27.50      
Bg 3128 3128 0.00      
Au 3133 3133 127.61      
Ag 3134 3134 0.00      
Bu 3134 3134 88.68      

Unscaled Zero Point Vibrational Energy (zpe) 29562.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29562.0 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 B2PLYP=FULLultrafine/6-31G
ABC
0.77651 0.11947 0.11220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.425 0.643 0.000
C2 0.425 -0.643 0.000
C3 0.425 1.925 0.000
C4 -0.425 -1.925 0.000
H5 -1.084 0.637 0.880
H6 -1.084 0.637 -0.880
H7 1.084 -0.637 0.880
H8 1.084 -0.637 -0.880
H9 -0.205 2.822 0.000
H10 1.070 1.967 0.886
H11 1.070 1.967 -0.886
H12 0.205 -2.822 0.000
H13 -1.070 -1.967 0.886
H14 -1.070 -1.967 -0.886

Atom - Atom Distances (Å)
  C1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13 H14
C11.54051.53822.56801.09931.09932.16482.16482.19012.18442.18443.52122.83062.8306
C21.54052.56801.53822.16482.16481.09931.09933.52122.83062.83062.19012.18442.1844
C31.53822.56803.94312.16982.16982.78832.78831.09541.09651.09654.75224.26264.2626
C42.56801.53823.94312.78832.78832.16982.16984.75224.26264.26261.09541.09651.0965
H51.09932.16482.16982.78831.75942.51423.06872.51372.53113.08593.79462.60453.1463
H61.09932.16482.16982.78831.75943.06872.51422.51373.08592.53113.79463.14632.6045
H72.16481.09932.78832.16982.51423.06871.75943.79462.60453.14632.51372.53113.0859
H82.16481.09932.78832.16983.06872.51421.75943.79463.14632.60452.51373.08592.5311
H92.19013.52121.09544.75222.51372.51373.79463.79461.77181.77185.65844.94644.9464
H102.18442.83061.09654.26262.53113.08592.60453.14631.77181.77114.94644.47874.8162
H112.18442.83061.09654.26263.08592.53113.14632.60451.77181.77114.94644.81624.4787
H123.52122.19014.75221.09543.79463.79462.51372.51375.65844.94644.94641.77181.7718
H132.83062.18444.26261.09652.60453.14632.53113.08594.94644.47874.81621.77181.7711
H142.83062.18444.26261.09653.14632.60453.08592.53114.94644.81624.47871.77181.7711

picture of Butane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 113.050 C1 C2 H7 109.044
C1 C2 H8 109.044 C1 C3 H9 111.419
C1 C3 H11 110.901 C1 C3 H12 30.856
C2 C1 C3 113.050 C2 C1 H5 109.044
C2 C1 H6 109.044 C2 C4 H10 17.257
C2 C4 H13 110.901 C2 C4 H14 110.901
C3 C1 H5 109.583 C3 C1 H6 109.583
C4 C2 H7 109.583 C4 C2 H8 109.583
H5 C1 H6 106.312 H7 C2 H8 106.312
H9 C3 H11 107.869 H9 C3 H12 142.275
H10 C4 H13 94.214 H10 C4 H14 114.145
H11 C3 H12 93.752 H13 C4 H14 107.728
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (Gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-158.008266
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 B2PLYP=FULLultrafine/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 3144 3144 43.49      
2 A 3130 3130 0.99      
3 A 3078 3078 28.83      
4 A 3059 3059 25.04      
5 A 3042 3042 26.15      
6 A 1574 1574 1.92      
7 A 1568 1568 4.41      
8 A 1552 1552 0.01      
9 A 1480 1480 4.09      
10 A 1415 1415 1.00      
11 A 1353 1353 0.36      
12 A 1246 1246 0.04      
13 A 1122 1122 0.06      
14 A 1027 1027 0.39      
15 A 860 860 0.48      
16 A 818 818 1.51      
17 A 328 328 0.05      
18 A 263 263 0.01      
19 A 114 114 0.01      
20 B 3136 3136 64.05      
21 B 3132 3132 97.20      
22 B 3084 3084 35.34      
23 B 3056 3056 25.72      
24 B 3039 3039 30.15      
25 B 1570 1570 11.86      
26 B 1562 1562 8.01      
27 B 1553 1553 0.52      
28 B 1472 1472 6.11      
29 B 1435 1435 3.76      
30 B 1335 1335 0.21      
31 B 1198 1198 3.14      
32 B 1013 1013 3.52      
33 B 988 988 1.89      
34 B 781 781 4.88      
35 B 449 449 0.58      
36 B 218 218 0.04      

Unscaled Zero Point Vibrational Energy (zpe) 29593.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 29593.7 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 B2PLYP=FULLultrafine/6-31G
ABC
0.77651 0.11947 0.11220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C2h

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability