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All results from a given calculation for C6H10 (Cyclopentene, 4-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-233.959591
Energy at 298.15K-233.970814
HF Energy-233.084826
Nuclear repulsion energy235.775956
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 3251 3082 22.94      
2 A 3156 2991 42.22      
3 A 3127 2964 25.21      
4 A 3081 2921 18.18      
5 A 3068 2908 27.50      
6 A 3049 2890 19.95      
7 A 1658 1572 3.12      
8 A 1522 1442 7.78      
9 A 1512 1433 0.70      
10 A 1431 1357 3.51      
11 A 1391 1319 4.10      
12 A 1320 1252 0.56      
13 A 1262 1196 0.25      
14 A 1145 1085 0.72      
15 A 1128 1069 0.85      
16 A 1090 1033 3.52      
17 A 995 944 1.02      
18 A 950 900 5.30      
19 A 846 801 1.42      
20 A 703 666 42.09      
21 A 568 539 3.92      
22 A 429 407 0.72      
23 A 129 122 0.04      
24 A 3226 3058 5.42      
25 A 3158 2993 24.23      
26 A 3124 2961 27.47      
27 A 3051 2892 37.61      
28 A 1517 1438 2.95      
29 A 1501 1423 1.84      
30 A 1392 1319 0.30      
31 A 1358 1287 2.54      
32 A 1307 1239 3.82      
33 A 1187 1125 0.04      
34 A 1166 1105 2.17      
35 A 1007 954 6.58      
36 A 962 912 0.05      
37 A 939 890 4.32      
38 A 919 871 0.14      
39 A 776 735 0.46      
40 A 402 381 0.05      
41 A 317 301 0.01      
42 A 257 244 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 32186.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 30509.9 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
0.22885 0.10671 0.07892

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.233 2.100 0.000
C2 -0.377 0.708 0.000
C3 0.015 -0.148 1.223
C4 0.015 -0.148 -1.223
C5 0.015 -1.549 0.669
C6 0.015 -1.549 -0.669
H7 -0.072 2.665 0.883
H8 -0.072 2.665 -0.883
H9 1.324 2.036 0.000
H10 -1.467 0.798 0.000
H11 1.014 0.120 1.590
H12 1.014 0.120 -1.590
H13 -0.680 -0.017 2.055
H14 -0.680 -0.017 -2.055
H15 0.055 -2.433 1.293
H16 0.055 -2.433 -1.293

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C11.51952.56792.56793.71573.71571.09191.09191.09252.14212.65662.65663.08843.08844.71684.7168
C21.51951.54341.54342.38652.38652.16802.16802.15791.09392.19302.19302.20032.20033.42433.4243
C32.56791.54342.44571.50682.35382.83413.51452.82422.14191.09682.99711.09263.35362.28653.3993
C42.56791.54342.44572.35381.50683.51452.83412.82422.14192.99711.09683.35361.09263.39932.2865
C53.71572.38651.50682.35381.33704.21984.49093.87422.85502.15202.98062.18043.20161.08332.1523
C63.71572.38652.35381.50681.33704.49094.21983.87422.85502.98062.15203.20162.18042.15231.0833
H71.09192.16802.83413.51454.21984.49091.76631.76762.49252.85553.71112.98884.02415.11545.5440
H81.09192.16803.51452.83414.49094.21981.76631.76762.49253.71112.85554.02412.98885.54405.1154
H91.09252.15792.82422.82423.87423.87421.76761.76763.05382.50932.50933.52903.52904.82214.8221
H102.14211.09392.14192.14192.85502.85502.49252.49253.05383.02383.02382.34672.34673.79813.7981
H112.65662.19301.09682.99712.15202.98062.85553.71112.50933.02383.18081.76164.02222.74283.9688
H122.65662.19302.99711.09682.98062.15203.71112.85552.50933.02383.18084.02221.76163.96882.7428
H133.08842.20031.09263.35362.18043.20162.98884.02413.52902.34671.76164.02224.11052.63784.1942
H143.08842.20033.35361.09263.20162.18044.02412.98883.52902.34674.02221.76164.11054.19422.6378
H154.71683.42432.28653.39931.08332.15235.11545.54404.82213.79812.74283.96882.63784.19422.5869
H164.71683.42433.39932.28652.15231.08335.54405.11544.82213.79813.96882.74284.19422.63782.5869

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 113.933 H1 C2 C7 28.012
C2 C4 H3 37.598 C2 C4 C10 29.171
C2 C7 H5 23.248 C2 C7 H6 10.063
C2 C7 C12 31.886 H3 C4 C10 55.184
C4 C2 C7 141.945 C4 C10 H8 74.973
C4 C10 H9 63.009 C4 C10 C12 14.720
H5 C7 H6 17.298 H5 C7 C12 43.563
H6 C7 C12 28.441 C7 C12 C10 41.907
C7 C12 H11 48.200 C7 C12 C16 117.631
H8 C10 H9 35.368 H8 C10 C12 61.458
H9 C10 C12 48.769 C10 C12 H11 58.267
C10 C12 C16 82.236 H11 C12 C16 83.785
C12 C16 H13 67.144 C12 C16 H14 38.159
C12 C16 H15 96.215 H13 C16 H14 69.764
H13 C16 H15 37.021 H14 C16 H15 106.786
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability