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All results from a given calculation for C6H10 (Cyclopentene, 4-methyl-)

using model chemistry: G4

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at G4
 hartrees
Energy at 0K-234.452713
Energy at 298.15K-234.445726
HF Energy-234.660660
Nuclear repulsion energy234.568685
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 B3LYP/6-31G(2df,p)
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 3203 3091 30.19      
2 A 3177 3066 7.89      
3 A 3093 2985 26.58      
4 A 3091 2983 49.79      
5 A 3053 2946 37.64      
6 A 3047 2940 37.06      
7 A 3024 2919 35.95      
8 A 3019 2913 7.00      
9 A 2990 2886 23.79      
10 A 2990 2886 44.20      
11 A 1688 1629 2.98      
12 A 1502 1449 5.18      
13 A 1498 1446 1.58      
14 A 1493 1441 0.16      
15 A 1487 1434 0.55      
16 A 1412 1362 1.16      
17 A 1375 1327 0.13      
18 A 1373 1325 4.42      
19 A 1333 1286 1.98      
20 A 1311 1265 0.41      
21 A 1295 1249 3.59      
22 A 1237 1194 0.39      
23 A 1167 1126 0.05      
24 A 1147 1107 2.11      
25 A 1134 1094 0.24      
26 A 1109 1070 1.35      
27 A 1068 1030 1.82      
28 A 992 957 6.95      
29 A 979 945 0.33      
30 A 976 942 0.01      
31 A 935 902 4.34      
32 A 924 892 3.84      
33 A 906 874 0.55      
34 A 819 790 0.79      
35 A 776 749 0.35      
36 A 712 687 25.62      
37 A 577 556 2.77      
38 A 422 407 0.73      
39 A 395 382 0.06      
40 A 314 303 0.08      
41 A 252 243 0.01      
42 A 99 96 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 31696.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 30587.1 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 B3LYP/6-31G(2df,p)
ABC
0.22386 0.10593 0.07821

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 2.435 1.293 -0.158
C2 1.554 0.666 -0.073
H3 2.435 -1.292 -0.158
C4 1.554 -0.666 -0.073
H5 -0.151 1.642 -0.968
H6 0.059 2.052 0.725
C7 0.156 1.231 0.006
H8 0.059 -2.052 0.725
H9 -0.151 -1.642 -0.968
C10 0.156 -1.231 0.006
H11 -0.796 -0.000 1.491
C12 -0.710 -0.000 0.397
H13 -2.684 0.884 0.113
H14 -2.684 -0.884 0.113
H15 -2.077 -0.000 -1.295
C16 -2.117 -0.000 -0.199

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08482.58502.14942.73242.64622.28644.19653.99463.40443.85063.44555.14215.56884.82924.7319
C21.08482.14941.33202.15902.18891.50993.20273.00602.35762.89942.40614.24694.51573.88833.7325
H32.58502.14941.08483.99464.19653.40442.64612.73242.28633.85053.44555.56885.14214.82924.7320
C42.14941.33201.08483.00613.20282.35762.18882.15901.50992.89942.40614.51574.24703.88833.7325
H52.73242.15903.99463.00611.75531.10104.06953.28463.04893.02642.20762.85613.73692.55212.6745
H62.64622.18894.19653.20281.75531.09644.10394.06953.36202.35092.21603.04364.06443.58553.1306
C72.28641.50993.40442.35761.10101.09643.36193.04902.46122.15031.55462.86213.54172.86172.5921
H84.19653.20272.64612.18884.06954.10393.36191.75531.09642.35092.21604.06443.04363.58553.1306
H93.99463.00602.73242.15903.28464.06953.04901.75531.10103.02642.20773.73702.85622.55212.6745
C103.40442.35762.28631.50993.04893.36202.46121.09641.10102.15031.55463.54172.86222.86172.5922
H113.85062.89943.85052.89943.02642.35092.15032.35093.02642.15031.09702.49902.49903.06602.1449
C123.44552.40613.44552.40612.20762.21601.55462.21602.20771.55461.09702.18102.18102.17491.5277
H135.14214.24695.56884.51572.85613.04362.86214.06443.73703.54172.49902.18101.76811.76921.0955
H145.56884.51575.14214.24703.73694.06443.54173.04362.85622.86222.49902.18101.76811.76921.0955
H154.82923.88834.82923.88832.55213.58552.86173.58552.55212.86173.06602.17491.76921.76921.0964
C164.73193.73254.73203.73252.67453.13062.59213.13062.67452.59222.14491.52771.09551.09551.0964

picture of Cyclopentene, 4-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.328 H1 C2 C7 122.700
C2 C4 H3 125.329 C2 C4 C10 111.921
C2 C7 H5 110.468 C2 C7 H6 113.310
C2 C7 C12 103.245 H3 C4 C10 122.707
C4 C2 C7 111.930 C4 C10 H8 113.322
C4 C10 H9 110.448 C4 C10 C12 103.246
H5 C7 H6 106.269 H5 C7 C12 111.341
H6 C7 C12 112.323 C7 C12 C10 104.733
C7 C12 H11 106.987 C7 C12 C16 114.598
H8 C10 H9 106.270 H8 C10 C12 112.334
H9 C10 C12 111.336 C10 C12 H11 107.001
C10 C12 C16 114.595 H11 C12 C16 108.430
C12 C16 H13 111.375 C12 C16 H14 111.375
C12 C16 H15 110.873 H13 C16 H14 107.626
H13 C16 H15 107.707 H14 C16 H15 107.707
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 H 0.087      
2 C -0.059      
3 H 0.087      
4 C -0.059      
5 H 0.099      
6 H 0.098      
7 C -0.256      
8 H 0.098      
9 H 0.099      
10 C -0.256      
11 H 0.075      
12 C 0.057      
13 H 0.111      
14 H 0.111      
15 H 0.112      
16 C -0.402      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.144 0.000 0.040 0.149
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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


<r2> (average value of r2) Å2
<r2> 164.442
(<r2>)1/2 12.823