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All results from a given calculation for C5H10 (2-Butene, 2-methyl-)

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-195.212100
Energy at 298.15K-195.222242
Nuclear repulsion energy175.150588
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 HF/6-311+G(3df,2p)
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 3275 2976 66.36      
2 A 3265 2967 18.88      
3 A 3243 2946 9.05      
4 A 3231 2935 26.51      
5 A 3151 2863 6.44      
6 A 3148 2861 108.80      
7 A 3141 2854 24.37      
8 A 1880 1708 3.30      
9 A 1616 1468 6.20      
10 A 1615 1468 7.43      
11 A 1600 1454 1.58      
12 A 1550 1408 0.45      
13 A 1542 1401 1.93      
14 A 1537 1397 3.12      
15 A 1485 1349 5.30      
16 A 1329 1207 3.48      
17 A 1212 1102 8.66      
18 A 1147 1042 2.32      
19 A 1039 944 0.84      
20 A 1023 929 3.42      
21 A 810 736 1.23      
22 A 557 506 1.63      
23 A 410 373 0.44      
24 A 317 288 0.21      
25 A 3185 2894 67.33      
26 A 3184 2893 26.88      
27 A 3178 2888 6.10      
28 A 1612 1465 17.48      
29 A 1602 1456 1.17      
30 A 1591 1446 0.79      
31 A 1204 1094 0.19      
32 A 1165 1058 5.44      
33 A 1104 1003 3.09      
34 A 913 829 13.19      
35 A 498 453 4.07      
36 A 286 260 2.09      
37 A 198 180 1.30      
38 A 141 128 0.34      
39 A 125 113 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 31552.6 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 28668.7 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 HF/6-311+G(3df,2p)
ABC
0.27051 0.11788 0.08595

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.506 0.489 0.000
H2 -1.966 -0.486 0.000
H3 -1.864 1.028 0.872
H4 -1.864 1.028 -0.872
C5 0.278 -2.091 0.000
H6 0.665 -2.609 -0.872
H7 0.665 -2.609 0.872
H8 -0.796 -2.202 0.000
C9 0.730 -0.658 0.000
H10 1.802 -0.536 0.000
C11 0.000 0.443 0.000
C12 0.652 1.802 0.000
H13 1.731 1.731 0.000
H14 0.350 2.374 0.872
H15 0.350 2.374 -0.872

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 C11 C12 H13 H14 H15
C11.07861.08611.08613.13683.88253.88252.78342.51363.46271.50662.52613.46742.78542.7854
H21.07861.75091.75092.75883.49153.49152.07692.70203.76792.17463.47744.31153.78253.7825
H31.08611.75091.74393.88344.76154.43073.51273.21534.07992.13972.77323.76592.59083.1234
H41.08611.75091.74393.88344.43074.76153.51273.21534.07992.13972.77323.76593.12342.5908
C53.13682.75883.88343.88341.08571.08571.07961.50242.17702.54913.91134.08944.55054.5505
H63.88253.49154.76154.43071.08571.74401.74952.13782.51993.24314.49694.55395.28954.9936
H73.88253.49154.43074.76151.08571.74401.74952.13782.51993.24314.49694.55394.99365.2895
H82.78342.07693.51273.51271.07961.74951.74952.17093.08592.76214.25814.67544.79774.7977
C92.51362.70203.21533.21531.50242.13782.13782.17091.07811.32152.46192.59093.17873.1787
H103.46273.76794.07994.07992.17702.51992.51993.08591.07812.05032.60552.26843.36743.3674
C111.50662.17462.13972.13972.54913.24313.24312.76211.32152.05031.50782.15822.14812.1481
C122.52613.47742.77322.77323.91134.49694.49694.25812.46192.60551.50781.08161.08631.0863
H133.46744.31153.76593.76594.08944.55394.55394.67542.59092.26842.15821.08161.75611.7561
H142.78543.78252.59083.12344.55055.28954.99364.79773.17873.36742.14811.08631.75611.7449
H152.78543.78253.12342.59084.55054.99365.28954.79773.17873.36742.14811.08631.75611.7449

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 125.319 C1 C11 C12 113.863
H2 C1 H3 107.962 H2 C1 H4 107.962
H2 C1 C11 113.493 H3 C1 H4 106.804
H3 C1 C11 110.182 H4 C1 C11 110.182
C5 C9 H10 114.045 C5 C9 C11 128.918
H6 C5 H7 106.863 H6 C5 H8 107.796
H6 C5 C9 110.348 H7 C5 H8 107.796
H7 C5 C9 110.348 H8 C5 C9 113.431
C9 C11 C12 120.818 H10 C9 C11 117.037
C11 C12 H13 111.866 C11 C12 H14 110.760
C11 C12 H15 110.760 H13 C12 H14 108.202
H13 C12 H15 108.202 H14 C12 H15 106.868
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.500      
2 H 0.109      
3 H 0.131      
4 H 0.131      
5 C -0.381      
6 H 0.125      
7 H 0.125      
8 H 0.118      
9 C -0.199      
10 H 0.090      
11 C 0.244      
12 C -0.363      
13 H 0.104      
14 H 0.133      
15 H 0.133      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.210 0.066 0.000 0.220
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.670 -0.338 0.000
y -0.338 -32.595 0.000
z 0.000 0.000 -34.800
Traceless
 xyz
x 1.027 -0.338 0.000
y -0.338 1.140 0.000
z 0.000 0.000 -2.168
Polar
3z2-r2-4.335
x2-y2-0.075
xy-0.338
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.003 -1.018 0.000
y -1.018 11.136 0.000
z 0.000 0.000 7.092


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