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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-39.173876
Energy at 298.15K-39.184715
HF Energy-38.640148
Nuclear repulsion energy124.214607
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/CEP-121G
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 3126 3051 28.68      
2 A 3066 2993 34.99      
3 A 3065 2991 77.76      
4 A 3037 2964 37.96      
5 A 3024 2951 28.96      
6 A 3017 2945 33.77      
7 A 2991 2920 47.32      
8 A 2964 2893 70.92      
9 A 2958 2887 58.94      
10 A 2951 2880 39.29      
11 A 1650 1610 0.69      
12 A 1532 1495 1.14      
13 A 1527 1490 7.70      
14 A 1520 1483 1.09      
15 A 1510 1473 1.41      
16 A 1498 1462 9.37      
17 A 1456 1421 3.01      
18 A 1373 1340 1.17      
19 A 1349 1317 1.53      
20 A 1333 1301 2.14      
21 A 1305 1274 0.15      
22 A 1245 1215 1.56      
23 A 1234 1204 1.70      
24 A 1181 1153 0.63      
25 A 1160 1132 0.58      
26 A 1115 1089 2.09      
27 A 1048 1023 3.38      
28 A 1044 1019 1.50      
29 A 1027 1002 2.34      
30 A 941 918 2.80      
31 A 923 901 0.90      
32 A 899 877 1.49      
33 A 856 836 0.15      
34 A 813 794 0.09      
35 A 734 717 22.49      
36 A 661 645 3.31      
37 A 572 558 0.06      
38 A 436 426 4.76      
39 A 318 310 0.39      
40 A 237 231 3.15      
41 A 159 155 0.37      
42 A 120 117 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 31485.5 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 30729.8 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/CEP-121G
ABC
0.22222 0.09702 0.07165

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.769 0.083 0.005
H2 0.337 2.228 -0.071
C3 -0.033 1.199 -0.011
H4 2.652 -0.535 -0.911
H5 2.704 -0.440 0.866
H6 2.715 1.064 -0.105
C7 2.296 0.046 -0.039
H8 0.251 -1.979 -0.607
H9 0.028 -1.652 1.133
C10 -0.072 -1.212 0.121
H11 -2.280 -1.223 0.504
H12 -1.825 -0.936 -1.203
C13 -1.551 -0.720 -0.155
H14 -2.136 1.381 -0.680
H15 -1.946 1.111 1.073
C16 -1.533 0.849 0.079

Atom - Atom Distances (Å)
  C1 H2 C3 H4 H5 H6 C7 H8 H9 C10 H11 H12 C13 H14 H15 C16
C12.18971.37422.18302.18242.18211.52842.21242.19801.54803.35393.03662.46013.25443.09362.4275
H22.18971.09553.70083.68772.64722.93274.24264.07453.46964.36973.99613.50232.68492.78812.3288
C31.37421.09553.31993.30862.75222.59883.24623.07252.41463.34403.03152.45132.21482.20121.5435
H42.18303.70083.31991.78061.79131.10572.81873.50852.99075.17674.50394.27465.16205.27144.5179
H52.18243.68773.30861.78061.79051.10593.24982.94992.97695.05865.00404.38555.39784.90684.4990
H62.18212.64722.75221.79131.79051.10313.94774.01583.60525.52715.08034.62424.89504.80794.2574
C71.52842.93272.59881.10571.10591.10312.93353.06582.68614.77964.39273.92444.67294.51333.9146
H82.21244.24263.24622.81873.24983.94772.93351.78461.10612.86532.39812.24474.12224.14733.4142
H92.19804.07453.07253.50852.94994.01583.06581.78461.10862.43083.06642.24134.14353.39643.1317
C101.54803.46962.41462.99072.97693.60522.68611.10611.10862.24062.21321.58283.40883.13252.5268
H113.35394.36973.34405.17675.05865.52714.77962.86532.43082.24061.78921.10362.86372.42562.2437
H123.03663.99613.03154.50395.00405.08034.39272.39813.06642.21321.78921.10442.39523.06342.2172
C132.46013.50232.45134.27464.38554.62423.92442.24472.24131.58281.10361.10442.24262.23951.5868
H143.25442.68492.21485.16205.39784.89504.67294.12224.14353.40882.86372.39522.24261.78381.1051
H153.09362.78812.20125.27144.90684.80794.51334.14733.39643.13252.42563.06342.23951.78381.1079
C162.42752.32881.54354.51794.49904.25743.91463.41423.13172.52682.24372.21721.58681.10511.1079

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 124.530 C1 C3 C16 112.483
C1 C7 H4 110.924 C1 C7 H5 110.860
C1 C7 H6 111.011 C1 C10 H8 111.857
C1 C10 H9 110.567 C1 C10 C13 103.576
H2 C3 C16 122.985 C3 C1 C7 127.023
C3 C1 C10 111.300 C3 C16 C13 103.084
C3 C16 H14 112.435 C3 C16 H15 111.183
H4 C7 H5 107.237 H4 C7 H6 108.380
H5 C7 H6 108.294 C7 C1 C10 121.652
H8 C10 H9 107.373 H8 C10 C13 111.971
H9 C10 C13 111.552 C10 C13 H11 111.796
C10 C13 H12 109.610 C10 C13 C16 105.728
H11 C13 H12 108.264 H11 C13 C16 111.762
H12 C13 C16 109.653 C13 C16 H14 111.583
C13 C16 H15 111.178 H14 C16 H15 107.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability