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(T)/Def2TZVPP

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(T)/Def2TZVPP
 hartrees
Energy at 0K-116.400705
Energy at 298.15K-116.403894
HF Energy-115.867945
Nuclear repulsion energy63.654600
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(T)/Def2TZVPP
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 3312 3312        
2 A1 3076 3076        
3 A1 1682 1682        
4 A1 1527 1527        
5 A1 1153 1153        
6 A1 926 926        
7 A2 1022 1022        
8 A2 835 835        
9 B1 3148 3148        
10 B1 1111 1111        
11 B1 585 585        
12 B2 3268 3268        
13 B2 1076 1076        
14 B2 1034 1034        
15 B2 790 790        

Unscaled Zero Point Vibrational Energy (zpe) 12271.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12271.0 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 QCISD(T)/Def2TZVPP
ABC
0.99905 0.72811 0.45982

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.866
C2 0.000 0.650 -0.502
C3 0.000 -0.650 -0.502
H4 0.000 1.581 -1.041
H5 0.000 -1.581 -1.041
H6 0.914 0.000 1.455
H7 -0.914 0.000 1.455

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51431.51432.47682.47681.08721.0872
C21.51431.30101.07532.29542.25542.2554
C31.51431.30102.29541.07532.25542.2554
H42.47681.07532.29543.16133.09263.0926
H52.47682.29541.07533.16133.09263.0926
H61.08722.25542.25543.09263.09261.8273
H71.08722.25542.25543.09263.09261.8273

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.559 C1 C2 H4 145.552
C1 C3 C2 64.559 C1 C3 H5 145.552
C2 C1 C3 50.881 C2 C1 H6 119.306
C2 C1 H7 119.306 C2 C3 H5 149.888
C3 C1 H6 119.306 C3 C1 H7 119.306
C3 C2 H4 149.888 H6 C1 H7 114.355
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability