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All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-155.528822
Energy at 298.15K-155.534615
HF Energy-154.906736
Nuclear repulsion energy109.474510
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 MP2/6-31G(2df,p)
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 3201 3024 6.16      
2 A1 3188 3011 4.45      
3 A1 1861 1758 0.72      
4 A1 1502 1419 0.15      
5 A1 1461 1380 0.31      
6 A1 1088 1027 2.23      
7 A1 1051 992 5.35      
8 A1 768 726 3.56      
9 A2 3276 3094 0.00      
10 A2 1186 1120 0.00      
11 A2 975 920 0.00      
12 A2 627 592 0.00      
13 B1 3287 3104 5.19      
14 B1 1111 1049 0.98      
15 B1 930 879 34.87      
16 B1 762 720 1.17      
17 B1 295 279 2.98      
18 B2 3297 3114 4.67      
19 B2 3186 3009 6.10      
20 B2 1466 1385 0.99      
21 B2 1160 1095 7.33      
22 B2 1082 1022 1.90      
23 B2 929 878 11.23      
24 B2 356 337 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 19021.9 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 17966.2 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 MP2/6-31G(2df,p)
ABC
0.65485 0.22967 0.18239

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.651
C2 0.000 0.000 0.306
H3 0.000 0.896 2.170
H4 0.000 -0.896 2.170
C5 0.000 0.747 -0.892
C6 0.000 -0.747 -0.892
H7 0.918 0.927 -1.345
H8 -0.918 0.927 -1.345
H9 -0.918 -0.927 -1.345
H10 0.918 -0.927 -1.345

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C11.34461.03531.03532.65072.65073.26793.26793.26793.2679
C21.34462.06782.06781.41241.41242.10462.10462.10462.1046
H31.03532.06781.79153.06593.47523.63353.63354.06474.0647
H41.03532.06781.79153.47523.06594.06474.06473.63353.6335
C52.65071.41243.06593.47521.49461.03951.03951.96211.9621
C62.65071.41243.47523.06591.49461.96211.96211.03951.0395
H73.26792.10463.63354.06471.03951.96211.83642.60881.8530
H83.26792.10463.63354.06471.03951.96211.83641.85302.6088
H93.26792.10464.06473.63351.96211.03952.60881.85301.8364
H103.26792.10464.06473.63351.96211.03951.85302.60881.8364

picture of Methylenecyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 148.056 C1 C2 C6 148.056
C2 C1 H3 120.094 C2 C1 H4 120.094
C2 C5 C6 58.056 C2 C5 H7 117.460
C2 C5 H8 117.460 C2 C6 C5 58.056
C2 C6 H9 117.460 C2 C6 H10 117.460
H3 C1 H4 119.812 C5 C2 C6 63.888
C5 C6 H9 99.928 C5 C6 H10 99.928
C6 C5 H7 99.928 C6 C5 H8 99.928
H7 C5 H8 124.090 H9 C6 H10 124.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability