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All results from a given calculation for C6H10 (Cyclopentene, 3-methyl-)

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-233.962702
Energy at 298.15K-233.973928
HF Energy-233.032652
Nuclear repulsion energy235.150257
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 MP3=FULL/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 3300 3074 23.00      
2 A 3273 3049 7.99      
3 A 3201 2982 37.85      
4 A 3200 2981 41.95      
5 A 3192 2974 28.92      
6 A 3170 2953 30.39      
7 A 3129 2915 31.21      
8 A 3115 2902 21.39      
9 A 3113 2900 48.86      
10 A 3081 2870 29.07      
11 A 1723 1605 2.43      
12 A 1558 1452 1.70      
13 A 1551 1445 5.94      
14 A 1548 1443 3.80      
15 A 1538 1433 1.64      
16 A 1464 1364 3.51      
17 A 1442 1344 5.17      
18 A 1391 1296 0.30      
19 A 1380 1286 0.61      
20 A 1363 1269 3.25      
21 A 1342 1250 0.89      
22 A 1265 1178 0.72      
23 A 1241 1156 0.54      
24 A 1182 1101 0.66      
25 A 1153 1074 3.21      
26 A 1141 1063 4.97      
27 A 1107 1031 2.70      
28 A 1035 964 1.42      
29 A 1003 934 0.73      
30 A 976 909 1.22      
31 A 970 904 0.52      
32 A 941 877 2.62      
33 A 886 825 1.64      
34 A 853 795 1.01      
35 A 771 718 2.90      
36 A 750 698 42.65      
37 A 594 553 4.70      
38 A 506 471 2.42      
39 A 351 327 0.03      
40 A 291 271 0.08      
41 A 247 230 0.04      
42 A 128 119 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 32730.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 30492.0 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 MP3=FULL/6-31+G**
ABC
0.22454 0.10617 0.07913

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 -0.298 2.211 0.105
C2 0.098 1.205 0.094
H3 2.163 1.577 -0.386
C4 1.370 0.877 -0.161
H5 2.136 -0.839 0.891
H6 2.196 -1.019 -0.852
C7 1.601 -0.612 -0.034
H8 0.056 -2.048 0.625
H9 -0.121 -1.473 -1.027
C10 0.162 -1.175 -0.016
H11 -0.901 -0.043 1.511
C12 -0.749 -0.005 0.426
H13 -2.725 0.832 0.088
H14 -2.662 -0.928 -0.010
H15 -2.013 0.052 -1.327
C16 -2.120 -0.012 -0.244

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08152.58822.15273.98084.19183.40544.30573.85813.41912.72382.28432.79193.93123.10712.8955
C21.08152.15191.33842.99473.20022.36153.29672.91112.38302.13611.51422.84793.48952.79362.5525
H32.58822.15191.08062.73252.63822.28694.31303.86383.42223.95033.41204.96715.44904.54404.5703
C42.15271.33841.08062.15382.18081.51233.30222.91512.38582.96652.37004.10354.42053.67263.6030
H53.98082.99472.73252.15381.75331.09292.42103.02972.19893.20063.03955.20304.88294.78894.4824
H64.19183.20022.63822.18081.75331.08992.79592.36732.20434.01553.36685.34074.93074.36884.4733
C73.40542.36152.28691.51231.09291.08992.21022.16641.54552.99532.47094.56254.27473.89553.7752
H84.30573.29674.31303.30222.42102.79592.21021.75861.08882.39222.20534.03963.00753.53633.1047
H93.85812.91113.86382.91513.02972.36732.16641.75861.09143.01552.15903.65152.79042.44842.5967
C103.41912.38303.42222.38582.19892.20431.54551.08881.09142.17751.54723.51722.83442.82032.5713
H112.72382.13613.95032.96653.20064.01552.99532.39223.01552.17751.09552.47332.48903.04952.1372
C122.28431.51423.41202.37003.03953.36682.47092.20532.15901.54721.09552.17232.16792.16231.5262
H132.79192.84794.96714.10355.20305.34074.56254.03963.65153.51722.47332.17231.76341.76541.0898
H143.93123.48955.44904.42054.88294.93074.27473.00752.79042.83442.48902.16791.76341.76581.0898
H153.10712.79364.54403.67264.78894.36883.89553.53632.44842.82033.04952.16231.76541.76581.0901
C162.89552.55254.57033.60304.48244.47333.77523.10472.59672.57132.13721.52621.08981.08981.0901

picture of Cyclopentene, 3-methyl- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 C2 C4 125.316 H1 C2 C12 122.422
C2 C4 H3 125.314 C2 C4 C7 111.727
C2 C12 C10 102.221 C2 C12 H11 108.817
C2 C12 C16 114.184 H3 C4 C7 122.900
C4 C2 C12 112.223 C4 C7 H5 110.493
C4 C7 H6 112.866 C4 C7 C10 102.559
H5 C7 H6 106.882 H5 C7 C10 111.751
H6 C7 C10 112.374 C7 C10 H8 112.922
C7 C10 H9 109.273 C7 C10 C12 106.054
H8 C10 H9 107.526 H8 C10 C12 112.396
H9 C10 C12 108.583 C10 C12 H11 109.787
C10 C12 C16 113.570 H11 C12 C16 108.087
C12 C16 H13 111.182 C12 C16 H14 110.825
C12 C16 H15 110.365 H13 C16 H14 108.000
H13 C16 H15 108.164 H14 C16 H15 108.196
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability