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

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-196.471360
Energy at 298.15K-196.481049
Nuclear repulsion energy173.053313
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 BLYP/6-311G**
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 3042 3031 63.92      
2 A 3035 3024 31.83      
3 A 3021 3009 6.67      
4 A 3017 3006 15.64      
5 A 2936 2925 9.23      
6 A 2934 2922 93.43      
7 A 2926 2915 29.18      
8 A 1672 1666 1.08      
9 A 1465 1459 11.58      
10 A 1463 1457 1.41      
11 A 1449 1443 1.66      
12 A 1386 1380 0.82      
13 A 1377 1372 1.49      
14 A 1369 1364 5.13      
15 A 1339 1333 3.55      
16 A 1191 1187 5.33      
17 A 1094 1090 11.63      
18 A 1037 1033 4.73      
19 A 940 936 1.41      
20 A 929 926 2.91      
21 A 745 742 1.42      
22 A 513 511 1.82      
23 A 375 373 0.38      
24 A 290 289 0.24      
25 A 2965 2953 56.24      
26 A 2964 2952 21.86      
27 A 2960 2949 19.31      
28 A 1457 1451 17.43      
29 A 1450 1444 2.34      
30 A 1438 1433 0.85      
31 A 1071 1067 0.04      
32 A 1030 1026 0.67      
33 A 990 986 2.33      
34 A 804 801 12.19      
35 A 440 438 3.06      
36 A 255 254 1.73      
37 A 180 179 1.15      
38 A 144 143 0.05      
39 A 120 120 0.63      

Unscaled Zero Point Vibrational Energy (zpe) 28904.4 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 28791.7 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 BLYP/6-311G**
ABC
0.26441 0.11537 0.08410

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.518 0.495 0.000
H2 -1.979 -0.500 0.000
H3 -1.892 1.040 0.883
H4 -1.892 1.040 -0.883
C5 0.272 -2.110 0.000
H6 0.656 -2.648 -0.883
H7 0.656 -2.648 0.883
H8 -0.821 -2.210 0.000
C9 0.740 -0.673 0.000
H10 1.830 -0.553 0.000
C11 0.000 0.454 0.000
C12 0.665 1.820 0.000
H13 1.760 1.742 0.000
H14 0.364 2.409 0.884
H15 0.364 2.409 -0.884

Atom - Atom Distances (Å)
  C1 H2 H3 H4 C5 H6 H7 H8 C9 H10 C11 C12 H13 H14 H15
C11.09621.10341.10343.16003.92223.92222.79302.54213.50731.51812.55333.50692.82582.8258
H21.09621.77731.77732.76753.51313.51312.06562.72503.80922.19693.51734.35953.83813.8381
H31.10341.77731.76603.92224.81834.48313.53433.26244.14322.16842.81473.82192.63823.1750
H41.10341.77731.76603.92224.48314.81833.53433.26244.14322.16842.81473.82193.17502.6382
C53.16002.76753.92223.92221.10311.10311.09731.51132.20282.57823.94994.12904.60574.6057
H63.92223.51314.81834.48311.10311.76531.77602.16492.55863.29144.55494.61165.36505.0659
H73.92223.51314.48314.81831.10311.76531.77602.16492.55863.29144.55494.61165.06595.3650
H82.79302.06563.53433.53431.09731.77601.77602.19083.12622.78764.29554.71994.84994.8499
C92.54212.72503.26243.26241.51132.16492.16492.19081.09601.34852.49472.62123.22863.2286
H103.50733.80924.14324.14322.20282.55862.55863.12621.09602.08832.64372.29523.42103.4210
C111.51812.19692.16842.16842.57823.29143.29142.78761.34852.08831.51952.18082.17632.1763
C122.55333.51732.81472.81473.94994.55494.55494.29552.49472.64371.51951.09851.10361.1036
H133.50694.35953.82193.82194.12904.61164.61164.71992.62122.29522.18081.09851.78241.7824
H142.82583.83812.63823.17504.60575.36505.06594.84993.22863.42102.17631.10361.78241.7671
H152.82583.83813.17502.63824.60575.06595.36504.84993.22863.42102.17631.10361.78241.7671

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 124.840 C1 C11 C12 114.394
H2 C1 H3 107.807 H2 C1 H4 107.807
H2 C1 C11 113.362 H3 C1 H4 106.316
H3 C1 C11 110.622 H4 C1 C11 110.622
C5 C9 H10 114.378 C5 C9 C11 128.634
H6 C5 H7 106.284 H6 C5 H8 107.630
H6 C5 C9 110.838 H7 C5 H8 107.630
H7 C5 C9 110.838 H8 C5 C9 113.302
C9 C11 C12 120.766 H10 C9 C11 116.988
C11 C12 H13 111.816 C11 C12 H14 111.137
C11 C12 H15 111.137 H13 C12 H14 108.077
H13 C12 H15 108.077 H14 C12 H15 106.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.253      
2 H 0.097      
3 H 0.105      
4 H 0.105      
5 C -0.270      
6 H 0.108      
7 H 0.108      
8 H 0.096      
9 C -0.108      
10 H 0.073      
11 C -0.113      
12 C -0.253      
13 H 0.096      
14 H 0.103      
15 H 0.103      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.182 0.036 0.000 0.185
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.133 -0.327 0.000
y -0.327 -32.865 0.000
z 0.000 0.000 -34.941
Traceless
 xyz
x 0.770 -0.327 0.000
y -0.327 1.172 0.000
z 0.000 0.000 -1.942
Polar
3z2-r2-3.885
x2-y2-0.268
xy-0.327
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.233 -1.042 0.000
y -1.042 11.670 0.000
z 0.000 0.000 6.550


<r2> (average value of r2) Å2
<r2> 153.502
(<r2>)1/2 12.390