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All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-155.506071
Energy at 298.15K-155.511776
HF Energy-154.936862
Nuclear repulsion energy109.539830
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 A1 3187 3021 11.62      
2 A1 3172 3007 7.14      
3 A1 1847 1751 1.60      
4 A1 1511 1432 0.06      
5 A1 1470 1394 0.52      
6 A1 1078 1022 10.44      
7 A1 1065 1009 0.00      
8 A1 750 711 5.71      
9 A2 3259 3090 0.00      
10 A2 1188 1126 0.00      
11 A2 970 919 0.00      
12 A2 627 595 0.00      
13 B1 3271 3101 9.39      
14 B1 1122 1064 3.24      
15 B1 790 749 45.88      
16 B1 770 730 1.65      
17 B1 250 237 3.35      
18 B2 3284 3113 7.80      
19 B2 3170 3005 10.36      
20 B2 1479 1402 1.33      
21 B2 1154 1094 6.73      
22 B2 1100 1042 3.46      
23 B2 922 874 15.76      
24 B2 356 337 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 18895.6 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 17911.1 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
0.65311 0.23042 0.18278

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.635
C2 0.000 0.000 0.314
H3 0.000 0.928 2.193
H4 0.000 -0.928 2.193
C5 0.000 0.770 -0.930
C6 0.000 -0.770 -0.930
H7 0.914 1.266 -1.230
H8 -0.914 1.266 -1.230
H9 -0.914 -1.266 -1.230
H10 0.914 -1.266 -1.230

Atom - Atom Distances (Å)
  C1 C2 H3 H4 C5 C6 H7 H8 H9 H10
C11.32161.08241.08242.67792.67793.26353.26353.26353.2635
C21.32162.09562.09561.46251.46252.19612.19612.19612.1961
H31.08242.09561.85573.12613.55413.55913.55914.16734.1673
H41.08242.09561.85573.55413.12614.16734.16733.55913.5591
C52.67791.46253.12613.55411.54081.08281.08282.25252.2525
C62.67791.46253.55413.12611.54082.25252.25251.08281.0828
H73.26352.19613.55914.16731.08282.25251.82893.12342.5320
H83.26352.19613.55914.16731.08282.25251.82892.53203.1234
H93.26352.19614.16733.55912.25251.08283.12342.53201.8289
H103.26352.19614.16733.55912.25251.08282.53203.12341.8289

picture of Methylenecyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 148.213 C1 C2 C6 148.213
C2 C1 H3 120.994 C2 C1 H4 120.994
C2 C5 C6 58.213 C2 C5 H7 118.511
C2 C5 H8 118.511 C2 C6 C5 58.213
C2 C6 H9 118.511 C2 C6 H10 118.511
H3 C1 H4 118.012 C5 C2 C6 63.574
C5 C6 H9 117.241 C5 C6 H10 117.241
C6 C5 H7 117.241 C6 C5 H8 117.241
H7 C5 H8 115.247 H9 C6 H10 115.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability