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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-233.875094
Energy at 298.15K-233.886066
HF Energy-233.056827
Nuclear repulsion energy233.472339
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 MP2/6-311G*
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 3208 3049 17.26      
2 A 3164 3007 20.30      
3 A 3155 2998 39.97      
4 A 3131 2975 19.62      
5 A 3119 2964 32.51      
6 A 3110 2956 30.30      
7 A 3091 2937 21.61      
8 A 3060 2908 37.92      
9 A 3055 2903 43.26      
10 A 3049 2897 32.17      
11 A 1706 1621 1.44      
12 A 1543 1467 2.13      
13 A 1527 1451 10.27      
14 A 1524 1448 2.26      
15 A 1519 1443 1.47      
16 A 1515 1439 11.60      
17 A 1445 1374 3.96      
18 A 1378 1310 2.05      
19 A 1358 1291 1.36      
20 A 1346 1279 3.09      
21 A 1295 1230 1.04      
22 A 1270 1207 1.17      
23 A 1260 1197 1.26      
24 A 1192 1133 1.10      
25 A 1171 1113 1.25      
26 A 1104 1049 0.98      
27 A 1065 1012 1.40      
28 A 1042 990 5.62      
29 A 1029 978 4.02      
30 A 962 914 2.10      
31 A 940 894 0.88      
32 A 918 873 0.23      
33 A 891 847 0.43      
34 A 840 798 0.78      
35 A 796 756 18.84      
36 A 646 614 1.53      
37 A 577 548 0.04      
38 A 435 413 4.29      
39 A 318 303 0.51      
40 A 250 237 2.70      
41 A 175 166 0.56      
42 A 169 161 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 32173.3 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 30574.3 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 MP2/6-311G*
ABC
0.23277 0.10124 0.07534

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.756 0.073 -0.004
H2 -0.329 2.185 -0.074
C3 0.034 1.160 -0.026
H4 -2.651 -0.442 0.860
H5 -2.606 -0.557 -0.894
H6 -2.678 1.036 -0.118
C7 -2.251 0.033 -0.042
H8 -0.017 -1.582 1.162
H9 -0.266 -1.984 -0.534
C10 0.070 -1.187 0.140
H11 1.719 -0.889 -1.234
H12 2.261 -1.240 0.409
C13 1.504 -0.712 -0.176
H14 1.870 1.045 1.102
H15 2.125 1.361 -0.610
C16 1.495 0.810 0.096

Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C12.15591.34412.14582.14692.15241.49582.15552.17951.51352.92693.31642.39863.01083.21392.3713
H22.15591.08833.62873.65712.61492.88543.97664.19443.40193.87244.32113.42952.74182.64402.2908
C31.34411.08833.25013.26652.71602.54782.98863.19862.35292.91583.30302.38492.15782.18081.5077
H42.14583.62873.25011.75921.77321.09582.88623.16392.91214.86714.99704.29104.76545.31324.3984
H52.14693.65713.26651.75921.77381.09563.46162.76422.93734.35105.08434.17475.15575.11274.4349
H62.15242.61492.71601.77321.77381.09273.94643.88723.54404.92835.46354.53264.70844.83904.1846
C71.49582.88542.54781.09581.09561.09273.00842.87242.62874.24694.70993.83044.39484.60843.8286
H82.15553.97662.98862.88623.46163.94643.00841.76061.09933.03892.42322.20463.23434.04843.0237
H92.17954.19443.19863.16392.76423.88722.87241.76061.09642.37232.79762.20844.05064.11203.3620
C101.51353.40192.35292.91212.93733.54402.62871.09931.09642.16692.20771.54283.02373.35792.4534
H112.92693.87242.91584.86714.35104.92834.24693.03892.37232.16691.76541.09413.03682.37032.1700
H123.31644.32113.30304.99705.08435.46354.70992.42322.79762.20771.76541.09312.41942.79692.2106
C132.39863.42952.38494.29104.17474.53263.83042.20462.20841.54281.09411.09312.20312.20701.5461
H143.01082.74182.15784.76545.15574.70844.39483.23434.05063.02373.03682.41942.20311.76011.0986
H153.21392.64402.18085.31325.11274.83904.60844.04844.11203.35792.37032.79692.20701.76011.0954
C162.37132.29081.50774.39844.43494.18463.82863.02373.36202.45342.17002.21061.54611.09861.0954

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 124.495 C1 C3 C16 112.376
C1 C7 H4 110.839 C1 C7 H5 110.940
C1 C7 H6 111.563 C1 C10 H8 110.157
C1 C10 H9 112.262 C1 C10 C13 103.400
H2 C3 C16 123.059 C3 C1 C7 127.486
C3 C1 C10 110.707 C3 C16 C13 102.688
C3 C16 H14 110.789 C3 C16 H15 112.851
H4 C7 H5 106.788 H4 C7 H6 108.234
H5 C7 H6 108.303 C7 C1 C10 121.739
H8 C10 H9 106.611 H8 C10 C13 112.012
H9 C10 C13 112.493 C10 C13 H11 109.339
C10 C13 H12 112.648 C10 C13 C16 105.168
H11 C13 H12 107.631 H11 C13 C16 109.360
H12 C13 C16 112.643 C13 C16 H14 111.708
C13 C16 H15 112.216 H14 C16 H15 106.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability