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All results from a given calculation for C4H6 (Methylenecyclopropane)

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 C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-155.451121
Energy at 298.15K-155.456860
HF Energy-154.913321
Nuclear repulsion energy109.075468
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 A1 3169 3011 11.83      
2 A1 3158 3001 6.86      
3 A1 1846 1754 1.20      
4 A1 1511 1436 0.01      
5 A1 1465 1392 1.40      
6 A1 1078 1024 3.09      
7 A1 1055 1003 8.65      
8 A1 755 718 5.01      
9 A2 3244 3083 0.00      
10 A2 1191 1132 0.00      
11 A2 975 927 0.00      
12 A2 629 598 0.00      
13 B1 3256 3094 13.02      
14 B1 1116 1060 1.78      
15 B1 873 829 46.82      
16 B1 771 733 1.09      
17 B1 272 258 5.26      
18 B2 3265 3103 9.92      
19 B2 3155 2998 11.58      
20 B2 1478 1405 2.49      
21 B2 1156 1098 7.89      
22 B2 1079 1026 4.85      
23 B2 922 876 13.05      
24 B2 352 334 0.56      

Unscaled Zero Point Vibrational Energy (zpe) 18884.4 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 17945.8 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 MP2/6-311G*
ABC
0.65067 0.22780 0.18097

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.654
C2 0.000 0.000 0.307
H3 0.000 0.896 2.173
H4 0.000 -0.896 2.173
C5 0.000 0.747 -0.894
C6 0.000 -0.747 -0.894
H7 0.918 0.926 -1.347
H8 -0.918 0.926 -1.347
H9 -0.918 -0.926 -1.347
H10 0.918 -0.926 -1.347

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C11.34761.03531.03532.65522.65523.27273.27273.27273.2727
C21.34762.07052.07051.41391.41392.10632.10632.10632.1063
H31.03532.07051.79153.07053.47943.63863.63864.06924.0692
H41.03532.07051.79153.47943.07054.06924.06923.63863.6386
C52.65521.41393.07053.47941.49481.03951.03951.96211.9621
C62.65521.41393.47943.07051.49481.96211.96211.03951.0395
H73.27272.10633.63864.06921.03951.96211.83592.60821.8525
H83.27272.10633.63864.06921.03951.96211.83591.85252.6082
H93.27272.10634.06923.63861.96211.03952.60821.85251.8359
H103.27272.10634.06923.63861.96211.03951.85252.60821.8359

picture of Methylenecyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 148.089 C1 C2 C6 148.089
C2 C1 H3 120.095 C2 C1 H4 120.095
C2 C5 C6 58.089 C2 C5 H7 117.487
C2 C5 H8 117.487 C2 C6 C5 58.089
C2 C6 H9 117.487 C2 C6 H10 117.487
H3 C1 H4 119.811 C5 C2 C6 63.822
C5 C6 H9 99.907 C5 C6 H10 99.907
C6 C5 H7 99.907 C6 C5 H8 99.907
H7 C5 H8 124.027 H9 C6 H10 124.027
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability