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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-116.233213
Energy at 298.15K-116.236418
HF Energy-115.821507
Nuclear repulsion energy63.631110
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3342 3182 0.00      
2 A1 3094 2947 56.11      
3 A1 1743 1660 13.33      
4 A1 1570 1495 3.13      
5 A1 1204 1147 0.47      
6 A1 954 909 3.41      
7 A2 1039 989 0.00      
8 A2 822 783 0.00      
9 B1 3159 3008 53.03      
10 B1 1138 1084 1.90      
11 B1 580 553 73.98      
12 B2 3297 3140 0.18      
13 B2 1110 1057 31.60      
14 B2 1071 1020 26.17      
15 B2 817 778 12.04      

Unscaled Zero Point Vibrational Energy (zpe) 12469.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 11875.1 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 QCISD/6-31G*
ABC
0.99673 0.72973 0.46004

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.862
C2 0.000 0.651 -0.501
C3 0.000 -0.651 -0.501
H4 0.000 1.586 -1.042
H5 0.000 -1.586 -1.042
H6 0.914 0.000 1.463
H7 -0.914 0.000 1.463

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51001.51002.47752.47751.09421.0942
C21.51001.30111.08052.30102.26172.2617
C31.51001.30112.30101.08052.26172.2617
H42.47751.08052.30103.17213.10213.1021
H52.47752.30101.08053.17213.10213.1021
H61.09422.26172.26173.10213.10211.8286
H71.09422.26172.26173.10213.10211.8286

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.480 C1 C2 H4 145.544
C1 C3 C2 64.480 C1 C3 H5 145.544
C2 C1 C3 51.041 C2 C1 H6 119.717
C2 C1 H7 119.717 C2 C3 H5 149.976
C3 C1 H6 119.717 C3 C1 H7 119.717
C3 C2 H4 149.976 H6 C1 H7 113.361
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability