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All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-25.832970
Energy at 298.15K-25.838622
HF Energy-25.352585
Nuclear repulsion energy57.855242
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-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3183 3022 14.60      
2 A1 3170 3009 11.52      
3 A1 1852 1758 1.14      
4 A1 1509 1432 0.01      
5 A1 1456 1382 0.54      
6 A1 1065 1011 6.45      
7 A1 1051 998 5.59      
8 A1 738 701 6.69      
9 A2 3271 3105 0.00      
10 A2 1176 1117 0.00      
11 A2 954 906 0.00      
12 A2 612 581 0.00      
13 B1 3282 3116 23.59      
14 B1 1106 1050 2.31      
15 B1 828 787 71.08      
16 B1 757 719 1.09      
17 B1 285 270 5.48      
18 B2 3277 3111 13.48      
19 B2 3167 3007 18.04      
20 B2 1467 1392 1.37      
21 B2 1133 1076 9.99      
22 B2 1062 1008 8.04      
23 B2 909 863 13.51      
24 B2 328 311 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 18817.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 17865.6 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-31G*
ABC
0.62976 0.21963 0.17454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.680
C2 0.000 0.000 0.316
H3 0.000 0.942 2.240
H4 0.000 -0.942 2.240
C5 0.000 0.786 -0.952
C6 0.000 -0.786 -0.952
H7 0.928 1.286 -1.257
H8 -0.928 1.286 -1.257
H9 -0.928 -1.286 -1.257
H10 0.928 -1.286 -1.257

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C11.36361.09611.09612.74682.74683.33713.33713.33713.3371
C21.36362.14212.14211.49221.49222.23332.23332.23332.2333
H31.09612.14211.88433.19583.63003.63373.63374.24854.2485
H41.09612.14211.88433.63003.19584.24854.24853.63373.6337
C52.74681.49223.19583.63001.57281.09681.09682.29092.2909
C62.74681.49223.63003.19581.57282.29092.29091.09681.0968
H73.33712.23333.63374.24851.09682.29091.85563.17142.5719
H83.33712.23333.63374.24851.09682.29091.85562.57193.1714
H93.33712.23334.24853.63372.29091.09683.17142.57191.8556
H103.33712.23334.24853.63372.29091.09682.57193.17141.8556

picture of Methylenecyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 148.197 C1 C2 C6 148.197
C2 C1 H3 120.732 C2 C1 H4 120.732
C2 C5 C6 58.197 C2 C5 H7 118.417
C2 C5 H8 118.417 C2 C6 C5 58.197
C2 C6 H9 118.417 C2 C6 H10 118.417
H3 C1 H4 118.536 C5 C2 C6 63.605
C5 C6 H9 117.094 C5 C6 H10 117.094
C6 C5 H7 117.094 C6 C5 H8 117.094
H7 C5 H8 115.536 H9 C6 H10 115.536
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability