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All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-155.396699
Energy at 298.15K-155.402487
HF Energy-154.886351
Nuclear repulsion energy109.197752
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*
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 3018 10.30      
2 A1 3186 3004 6.34      
3 A1 1871 1765 0.39      
4 A1 1541 1453 0.00      
5 A1 1494 1409 0.15      
6 A1 1100 1037 0.97      
7 A1 1083 1021 8.06      
8 A1 770 727 4.43      
9 A2 3267 3081 0.00      
10 A2 1207 1139 0.00      
11 A2 991 935 0.00      
12 A2 637 601 0.00      
13 B1 3278 3091 12.81      
14 B1 1133 1068 0.72      
15 B1 907 855 41.18      
16 B1 784 740 0.85      
17 B1 280 264 3.23      
18 B2 3291 3104 9.97      
19 B2 3184 3003 9.83      
20 B2 1508 1422 0.72      
21 B2 1179 1112 7.98      
22 B2 1107 1044 4.45      
23 B2 940 886 10.91      
24 B2 361 340 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 19149.6 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 18058.1 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 MP2/6-31G*
ABC
0.65312 0.22823 0.18137

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

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 0.306
H3 0.000 0.896 2.173
H4 0.000 -0.896 2.173
C5 0.000 0.747 -0.893
C6 0.000 -0.747 -0.893
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
C11.34741.03561.03562.65422.65423.27203.27203.27203.2720
C21.34742.07092.07091.41301.41302.10582.10582.10582.1058
H31.03562.07091.79143.07033.47893.63843.63844.06904.0690
H41.03562.07091.79143.47893.07034.06904.06903.63843.6384
C52.65421.41303.07033.47891.49371.03961.03961.96181.9618
C62.65421.41303.47893.07031.49371.96181.96181.03961.0396
H73.27202.10583.63844.06901.03961.96181.83582.60841.8529
H83.27202.10583.63844.06901.03961.96181.83581.85292.6084
H93.27202.10584.06903.63841.96181.03962.60841.85291.8358
H103.27202.10584.06903.63841.96181.03961.85292.60841.8358

picture of Methylenecyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C5 148.092 C1 C2 C6 148.092
C2 C1 H3 120.124 C2 C1 H4 120.124
C2 C5 C6 58.092 C2 C5 H7 117.510
C2 C5 H8 117.510 C2 C6 C5 58.092
C2 C6 H9 117.510 C2 C6 H10 117.510
H3 C1 H4 119.752 C5 C2 C6 63.816
C5 C6 H9 99.948 C5 C6 H10 99.948
C6 C5 H7 99.948 C6 C5 H8 99.948
H7 C5 H8 123.997 H9 C6 H10 123.997
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability