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All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-233.962737
Energy at 298.15K-233.973731
HF Energy-233.089212
Nuclear repulsion energy234.087307
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 MP2/TZVP
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 3226 3058 15.10      
2 A 3169 3004 20.88      
3 A 3163 2999 38.32      
4 A 3136 2973 17.32      
5 A 3127 2964 31.33      
6 A 3119 2956 29.22      
7 A 3098 2937 21.72      
8 A 3066 2906 40.50      
9 A 3062 2902 42.58      
10 A 3056 2897 31.64      
11 A 1705 1616 1.31      
12 A 1528 1448 1.17      
13 A 1516 1437 7.04      
14 A 1506 1427 1.66      
15 A 1498 1420 0.87      
16 A 1496 1418 9.34      
17 A 1433 1358 1.65      
18 A 1382 1310 1.18      
19 A 1357 1286 1.57      
20 A 1347 1276 2.39      
21 A 1298 1231 0.76      
22 A 1262 1197 1.71      
23 A 1252 1187 1.34      
24 A 1187 1125 0.95      
25 A 1162 1102 1.30      
26 A 1105 1048 2.37      
27 A 1060 1004 1.38      
28 A 1042 988 4.11      
29 A 1029 976 2.86      
30 A 958 908 2.29      
31 A 938 889 0.64      
32 A 918 870 0.44      
33 A 892 845 0.30      
34 A 841 797 0.87      
35 A 786 745 18.43      
36 A 646 612 1.27      
37 A 577 547 0.02      
38 A 434 412 3.94      
39 A 321 304 0.44      
40 A 249 236 2.53      
41 A 177 168 0.59      
42 A 170 161 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 32145.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 30470.4 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 MP2/TZVP
ABC
0.23376 0.10184 0.07577

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.739 -0.037 -0.034
H2 0.348 -2.107 -0.237
C3 -0.036 -1.131 -0.109
H4 2.595 -0.632 0.830
H5 2.614 0.973 0.109
H6 2.634 -0.454 -0.926
C7 2.224 -0.037 -0.006
H8 0.034 1.556 1.155
H9 0.196 1.976 -0.570
C10 -0.077 1.184 0.130
H11 -1.603 0.723 -1.273
H12 -2.310 1.275 0.252
C13 -1.505 0.681 -0.187
H14 -1.648 -0.954 1.243
H15 -2.171 -1.419 -0.394
C16 -1.459 -0.816 0.175

Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C12.11651.34302.13262.13472.13511.48502.10912.15211.47782.75603.33142.36102.85853.24192.3418
H22.11651.05602.89173.83972.90362.80263.93104.09933.33883.58984.32893.34792.73882.61592.2583
C31.34301.05602.83743.39082.87232.51222.97073.14982.32842.69243.33062.33462.11152.17371.4854
H42.13262.89172.83741.76051.76531.09183.38393.81033.30614.88725.29454.42404.27534.98344.1110
H52.13473.83973.39081.76051.76321.08962.84402.70402.69944.44504.93544.14024.81335.37374.4497
H62.13512.90362.87231.76531.76321.08963.88943.46023.33884.41105.36814.35474.82554.92964.2537
C71.48502.80262.51221.09181.08961.08962.94622.91232.60854.10204.72683.80174.17034.62333.7687
H82.10913.93102.97073.38392.84403.88942.94621.78321.09603.04512.52832.22243.02334.01482.9701
H92.15214.09933.14983.81032.70403.46022.91231.78321.09172.30292.72922.17223.90824.14303.3307
C101.47783.33882.32843.30612.69943.33882.60851.09601.09172.12402.23821.54722.87743.38242.4323
H112.75603.58982.69244.88724.44504.41104.10203.04512.30292.12401.76891.09073.02342.38392.1177
H123.33144.32893.33065.29454.93545.36814.72682.52832.72922.23821.76891.09242.52762.77412.2591
C132.36103.34792.33464.42404.14024.35473.80172.22242.17221.54721.09071.09242.17692.21321.5413
H142.85852.73882.11154.27534.81334.82554.17033.02333.90822.87743.02342.52762.17691.78001.0931
H153.24192.61592.17374.98345.37374.92964.62334.01484.14303.38242.38392.77412.21321.78001.0926
C162.34182.25831.48544.11104.44974.25373.76872.97013.33072.43232.11772.25911.54131.09311.0926

picture of Cyclopentene, 1-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H2 123.390 C1 C3 C16 111.678
C1 C7 H4 110.790 C1 C7 H5 111.090
C1 C7 H6 111.125 C1 C10 H8 109.166
C1 C10 H9 112.913 C1 C10 C13 102.587
H2 C3 C16 124.535 C3 C1 C7 125.257
C3 C1 C10 111.178 C3 C16 C13 100.930
C3 C16 H14 108.995 C3 C16 H15 114.088
H4 C7 H5 107.620 H4 C7 H6 108.056
H5 C7 H6 108.018 C7 C1 C10 123.387
H8 C10 H9 109.191 H8 C10 C13 113.340
H9 C10 C13 109.589 C10 C13 H11 105.958
C10 C13 H12 114.878 C10 C13 C16 103.909
H11 C13 H12 108.245 H11 C13 C16 105.871
H12 C13 C16 117.110 C13 C16 H14 110.287
C13 C16 H15 113.233 H14 C16 H15 109.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability