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All results from a given calculation for C6H10 (Cyclopentene, 4-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-39.527005
Energy at 298.15K-39.538153
HF Energy-38.742221
Nuclear repulsion energy127.338457
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 3224 3072 31.79      
2 A 3200 3049 8.86      
3 A 3145 2997 53.21      
4 A 3145 2997 30.55      
5 A 3113 2966 37.98      
6 A 3109 2963 29.84      
7 A 3065 2921 16.80      
8 A 3049 2905 39.88      
9 A 3037 2894 49.10      
10 A 3036 2892 20.67      
11 A 1636 1558 3.14      
12 A 1538 1465 9.46      
13 A 1531 1459 2.72      
14 A 1530 1458 0.56      
15 A 1520 1448 2.50      
16 A 1443 1375 5.00      
17 A 1397 1331 3.18      
18 A 1385 1319 0.04      
19 A 1355 1292 3.70      
20 A 1318 1256 0.66      
21 A 1303 1241 3.22      
22 A 1262 1202 0.32      
23 A 1189 1133 0.01      
24 A 1163 1108 2.12      
25 A 1137 1083 0.97      
26 A 1122 1069 0.52      
27 A 1082 1031 4.19      
28 A 1002 954 7.02      
29 A 989 943 1.34      
30 A 943 899 1.30      
31 A 940 896 5.82      
32 A 930 886 3.24      
33 A 911 868 0.00      
34 A 841 801 1.68      
35 A 770 734 0.64      
36 A 706 673 49.76      
37 A 563 537 4.04      
38 A 426 406 0.82      
39 A 393 375 0.06      
40 A 315 300 0.02      
41 A 253 241 0.00      
42 A 126 120 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 32071.2 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 30557.5 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
0.22535 0.10505 0.07770

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)
H1 2.491 -1.300 0.078
C2 1.599 -0.677 0.040
H3 2.492 1.300 0.077
C4 1.599 0.677 0.040
H5 -0.102 -1.553 1.055
H6 0.046 -2.085 -0.628
C7 0.182 -1.226 0.041
H8 0.046 2.086 -0.628
H9 -0.102 1.552 1.055
C10 0.182 1.226 0.041
H11 -0.692 0.000 -1.498
C12 -0.663 0.000 -0.398
H13 -2.649 -0.887 -0.192
H14 -2.649 0.887 -0.192
H15 -2.089 -0.000 1.241
C16 -2.097 -0.000 0.144

Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 H6 C7 H8 H9 C10 H11 C12 H13 H14 H15 C16
H11.08882.59922.16852.78282.66412.31134.23563.97663.42263.78223.44515.16375.59234.90084.7697
C21.08882.16851.35302.16602.20121.52043.23882.98182.37242.84122.40204.25964.53253.93703.7595
H32.59922.16851.08883.97714.23533.42262.66422.78302.31143.78203.44505.59245.16384.90114.7698
C42.16851.35301.08882.98223.23862.37242.20142.16591.52052.84122.40204.53264.25963.93713.7595
H52.78282.16603.97712.98221.77111.10234.01123.10512.97123.04532.19932.91263.74042.52822.6874
H62.66412.20124.23533.23861.77111.09774.17104.01093.38072.37682.21462.98104.03543.52083.0881
C72.31131.52043.42262.37241.10231.09773.38092.97092.45142.15241.55222.86003.53942.84532.5897
H84.23563.23882.66422.20144.01124.17103.38091.77111.09772.37702.21474.03532.98093.52083.0881
H93.97662.98182.78302.16593.10514.01092.97091.77111.10243.04532.19923.74042.91262.52832.6874
C103.42262.37242.31141.52052.97123.38072.45141.09771.10242.15231.55213.53942.86002.84542.5896
H113.78222.84123.78202.84123.04532.37682.15242.37703.04532.15231.09992.51422.51433.07422.1609
C123.44512.40203.44502.40202.19932.21461.55222.21472.19921.55211.09992.18422.18422.17201.5329
H135.16374.25965.59244.53262.91262.98102.86004.03533.74043.53942.51422.18421.77371.77551.0968
H145.59234.53255.16384.25963.74044.03543.53942.98092.91262.86002.51432.18421.77371.77551.0968
H154.90083.93704.90113.93712.52823.52082.84533.52082.52832.84543.07422.17201.77551.77551.0972
C164.76973.75954.76983.75952.68743.08812.58973.08812.68742.58962.16091.53291.09681.09681.0972

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 124.908 H1 C2 C7 123.867
C2 C4 H3 124.908 C2 C4 C10 111.171
C2 C7 H5 110.333 C2 C7 H6 113.461
C2 C7 C12 102.842 H3 C4 C10 123.874
C4 C2 C7 111.177 C4 C10 H8 113.470
C4 C10 H9 110.317 C4 C10 C12 102.842
H5 C7 H6 107.227 H5 C7 C12 110.757
H6 C7 C12 112.251 C7 C12 C10 104.313
C7 C12 H11 107.271 C7 C12 C16 114.155
H8 C10 H9 107.228 H8 C10 C12 112.262
H9 C10 C12 110.750 C10 C12 H11 107.272
C10 C12 C16 114.158 H11 C12 C16 109.217
C12 C16 H13 111.232 C12 C16 H14 111.234
C12 C16 H15 110.247 H13 C16 H14 107.910
H13 C16 H15 108.046 H14 C16 H15 108.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability