return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-116.272184
Energy at 298.15K-116.275375
HF Energy-115.842012
Nuclear repulsion energy63.509903
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/6-311G*
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 3311 3169 0.01      
2 A1 3068 2937 58.97      
3 A1 1710 1637 15.12      
4 A1 1544 1478 1.13      
5 A1 1180 1129 0.22      
6 A1 936 896 5.02      
7 A2 1027 983 0.00      
8 A2 819 784 0.00      
9 B1 3139 3005 49.21      
10 B1 1119 1071 1.44      
11 B1 578 554 87.77      
12 B2 3264 3125 0.03      
13 B2 1085 1038 36.67      
14 B2 1046 1002 25.72      
15 B2 803 769 16.52      

Unscaled Zero Point Vibrational Energy (zpe) 12313.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 11788.6 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/6-311G*
ABC
0.99553 0.72460 0.45792

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.867
C2 0.000 0.651 -0.503
C3 0.000 -0.651 -0.503
H4 0.000 1.585 -1.045
H5 0.000 -1.585 -1.045
H6 0.916 0.000 1.462
H7 -0.916 0.000 1.462

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51631.51632.48352.48351.09281.0928
C21.51631.30251.07992.30102.26372.2637
C31.51631.30252.30101.07992.26372.2637
H42.48351.07992.30103.16963.10473.1047
H52.48352.30101.07993.16963.10473.1047
H61.09282.26372.26373.10473.10471.8327
H71.09282.26372.26373.10473.10471.8327

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.565 C1 C2 H4 145.608
C1 C3 C2 64.565 C1 C3 H5 145.608
C2 C1 C3 50.871 C2 C1 H6 119.480
C2 C1 H7 119.480 C2 C3 H5 149.827
C3 C1 H6 119.480 C3 C1 H7 119.480
C3 C2 H4 149.827 H6 C1 H7 113.960
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability