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 C5H10 (2-Butene, 2-methyl-)

using model chemistry: LSDA/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-31+G**
 hartrees
Energy at 0K-195.449032
Energy at 298.15K-195.458760
Nuclear repulsion energy175.007801
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 LSDA/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3076 3030 20.17      
2 A 3073 3027 36.45      
3 A 3066 3020 11.55      
4 A 3056 3010 2.11      
5 A 2965 2920 26.81      
6 A 2960 2916 43.74      
7 A 2953 2909 30.56      
8 A 1731 1705 1.79      
9 A 1428 1407 20.84      
10 A 1427 1405 3.22      
11 A 1405 1384 4.27      
12 A 1368 1348 15.14      
13 A 1352 1332 4.20      
14 A 1348 1328 17.54      
15 A 1299 1280 0.81      
16 A 1218 1199 4.13      
17 A 1121 1104 8.09      
18 A 1033 1017 13.97      
19 A 945 931 4.24      
20 A 922 908 0.68      
21 A 784 772 3.42      
22 A 515 507 3.00      
23 A 370 364 0.50      
24 A 298 293 0.32      
25 A 3024 2979 9.50      
26 A 3018 2973 8.55      
27 A 3013 2968 19.51      
28 A 1417 1396 32.36      
29 A 1411 1390 2.63      
30 A 1397 1376 1.02      
31 A 1051 1035 0.28      
32 A 1008 993 0.72      
33 A 964 950 3.55      
34 A 789 777 15.54      
35 A 438 431 4.26      
36 A 265 261 2.17      
37 A 188 185 2.40      
38 A 164 161 0.02      
39 A 128 126 1.75      

Unscaled Zero Point Vibrational Energy (zpe) 28991.6 cm-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 28556.7 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 LSDA/6-31+G**
ABC
0.27218 0.11880 0.08673

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.488 0.469 0.000
H2 -1.936 -0.538 0.000
H3 -1.874 1.012 0.884
H4 -1.874 1.012 -0.884
C5 0.272 -2.070 0.000
H6 0.644 -2.620 -0.884
H7 0.644 -2.620 0.884
H8 -0.828 -2.149 0.000
C9 0.746 -0.665 0.000
H10 1.838 -0.529 0.000
C11 0.000 0.453 0.000
C12 0.637 1.800 0.000
H13 1.737 1.734 0.000
H14 0.327 2.389 0.884
H15 0.327 2.389 -0.884

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 C11 C12 H13 H14 H15
C11.10141.10681.10683.08893.85613.85612.69952.50523.47321.48832.50723.46502.78632.7863
H21.10141.78471.78472.68723.43143.43141.95532.68463.77432.17473.47564.31913.80353.8035
H31.10681.78471.76793.85754.75994.41943.44433.23364.11572.14602.77603.78762.59633.1413
H41.10681.78471.76793.85754.41944.75993.44433.23364.11572.14602.77603.78763.14132.5963
C53.08892.68723.85753.85751.10591.10591.10271.48242.19712.53763.88654.07684.54604.5460
H63.85613.43144.75994.41941.10591.76801.78062.14812.56513.26234.50744.57615.32185.0194
H73.85613.43144.41944.75991.10591.76801.78062.14812.56513.26234.50744.57615.01945.3218
H82.69951.95533.44433.44431.10271.78061.78062.16293.11972.73064.21134.65414.76534.7653
C92.50522.68463.23363.23361.48242.14812.14812.16291.10111.34422.46722.59643.20723.2072
H103.47323.77434.11574.11572.19712.56512.56513.11971.10112.08462.62092.26623.40383.4038
C111.48832.17472.14602.14602.53763.26233.26232.73061.34422.08461.48932.15872.15322.1532
C122.50723.47562.77602.77603.88654.50744.50744.21132.46722.62091.48931.10261.10711.1071
H133.46504.31913.78763.78764.07684.57614.57614.65412.59642.26622.15871.10261.78901.7890
H142.78633.80352.59633.14134.54605.32185.01944.76533.20723.40382.15321.10711.78901.7687
H152.78633.80353.14132.59634.54605.01945.32184.76533.20723.40382.15321.10711.78901.7687

picture of 2-Butene, 2-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C11 C9 124.292 C1 C11 C12 114.710
H2 C1 H3 107.843 H2 C1 H4 107.843
H2 C1 C11 113.386 H3 C1 H4 106.005
H3 C1 C11 110.718 H4 C1 C11 110.718
C5 C9 H10 115.728 C5 C9 C11 127.656
H6 C5 H7 106.133 H6 C5 H8 107.457
H6 C5 C9 111.349 H7 C5 H8 107.457
H7 C5 C9 111.349 H8 C5 C9 112.759
C9 C11 C12 120.998 H10 C9 C11 116.616
C11 C12 H13 111.921 C11 C12 H14 111.204
C11 C12 H15 111.204 H13 C12 H14 108.117
H13 C12 H15 108.117 H14 C12 H15 106.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.697      
2 H 0.166      
3 H 0.192      
4 H 0.192      
5 C -0.788      
6 H 0.194      
7 H 0.194      
8 H 0.166      
9 C 0.013      
10 H 0.139      
11 C 0.310      
12 C -0.641      
13 H 0.182      
14 H 0.190      
15 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.226 0.062 0.000 0.234
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.923 -0.408 0.000
y -0.408 -32.379 0.000
z 0.000 0.000 -35.032
Traceless
 xyz
x 0.782 -0.408 0.000
y -0.408 1.598 0.000
z 0.000 0.000 -2.381
Polar
3z2-r2-4.762
x2-y2-0.544
xy-0.408
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.582 -1.171 0.000
y -1.171 12.017 0.000
z 0.000 0.000 7.223


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000