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All results from a given calculation for C3H4 (cyclopropene)

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-116.276105
Energy at 298.15K-116.279319
HF Energy-115.850448
Nuclear repulsion energy63.598243
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 3345 3179 0.08 149.05 0.15 0.26
2 A1 3106 2952 54.71 132.28 0.15 0.26
3 A1 1689 1605 14.89 22.05 0.17 0.29
4 A1 1540 1463 1.70 14.36 0.23 0.38
5 A1 1179 1120 0.25 10.51 0.16 0.27
6 A1 940 894 4.72 5.99 0.55 0.71
7 A2 1032 981 0.00 8.63 0.75 0.86
8 A2 839 798 0.00 0.00 0.75 0.86
9 B1 3187 3028 43.86 88.49 0.75 0.86
10 B1 1127 1071 1.66 2.22 0.75 0.86
11 B1 587 558 79.72 0.93 0.75 0.86
12 B2 3299 3135 0.47 74.61 0.75 0.86
13 B2 1083 1029 26.80 0.24 0.75 0.86
14 B2 1040 988 31.92 0.02 0.75 0.86
15 B2 805 765 12.41 15.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 12399.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 11782.0 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
0.99365 0.72957 0.45947

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 0.864
C2 0.000 0.652 -0.501
C3 0.000 -0.652 -0.501
H4 0.000 1.585 -1.040
H5 0.000 -1.585 -1.040
H6 0.916 0.000 1.455
H7 -0.916 0.000 1.455

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51291.51292.47742.47741.09011.0901
C21.51291.30441.07742.30142.25632.2563
C31.51291.30442.30141.07742.25632.2563
H42.47741.07742.30143.17073.09453.0945
H52.47742.30141.07743.17073.09453.0945
H61.09012.25632.25633.09453.09451.8321
H71.09012.25632.25633.09453.09451.8321

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.465 C1 C2 H4 145.527
C1 C3 C2 64.465 C1 C3 H5 145.527
C2 C1 C3 51.071 C2 C1 H6 119.287
C2 C1 H7 119.287 C2 C3 H5 150.009
C3 C1 H6 119.287 C3 C1 H7 119.287
C3 C2 H4 150.009 H6 C1 H7 114.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability