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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-155.495808
Energy at 298.15K-155.501556
HF Energy-154.923928
Nuclear repulsion energy109.101311
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 3174 3016 11.04      
2 A1 3161 3003 6.93      
3 A1 1844 1752 1.04      
4 A1 1502 1427 0.03      
5 A1 1458 1385 0.70      
6 A1 1075 1022 4.22      
7 A1 1055 1002 5.45      
8 A1 755 717 4.52      
9 A2 3248 3086 0.00      
10 A2 1184 1125 0.00      
11 A2 970 922 0.00      
12 A2 624 593 0.00      
13 B1 3260 3098 11.81      
14 B1 1112 1057 2.43      
15 B1 879 835 38.82      
16 B1 769 731 0.85      
17 B1 272 259 4.78      
18 B2 3271 3109 9.06      
19 B2 3158 3001 10.36      
20 B2 1468 1395 1.62      
21 B2 1148 1091 6.41      
22 B2 1079 1025 3.22      
23 B2 920 874 13.40      
24 B2 351 334 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 18868.0 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 17928.4 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
0.64960 0.22818 0.18117

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 1.643
C2 0.000 0.000 0.316
H3 0.000 0.931 2.201
H4 0.000 -0.931 2.201
C5 0.000 0.772 -0.934
C6 0.000 -0.772 -0.934
H7 0.917 1.270 -1.237
H8 -0.917 1.270 -1.237
H9 -0.917 -1.270 -1.237
H10 0.917 -1.270 -1.237

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C11.32741.08581.08582.69092.69093.27873.27873.27873.2787
C21.32742.10302.10301.46961.46962.20562.20562.20562.2056
H31.08582.10301.86283.13983.56873.57473.57474.18444.1844
H41.08582.10301.86283.56873.13984.18444.18443.57473.5747
C52.69091.46963.13983.56871.54451.08621.08622.25882.2588
C62.69091.46963.56873.13981.54452.25882.25881.08621.0862
H73.27872.20563.57474.18441.08622.25881.83393.13242.5394
H83.27872.20563.57474.18441.08622.25881.83392.53943.1324
H93.27872.20564.18443.57472.25881.08623.13242.53941.8339
H103.27872.20564.18443.57472.25881.08622.53943.13241.8339

picture of Methylenecyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 148.298 C1 C2 C6 148.298
C2 C1 H3 120.930 C2 C1 H4 120.930
C2 C5 C6 58.298 C2 C5 H7 118.538
C2 C5 H8 118.538 C2 C6 C5 58.298
C2 C6 H9 118.538 C2 C6 H10 118.538
H3 C1 H4 118.140 C5 C2 C6 63.404
C5 C6 H9 117.254 C5 C6 H10 117.254
C6 C5 H7 117.254 C6 C5 H8 117.254
H7 C5 H8 115.167 H9 C6 H10 115.167
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability