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: MP3=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2v 1A1
Energy calculated at MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-116.266455
Energy at 298.15K-116.269677
HF Energy-115.831396
Nuclear repulsion energy63.247139
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 MP3=FULL/cc-pVDZ
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 3362 3161 0.27      
2 A1 3116 2930 54.84      
3 A1 1743 1639 13.17      
4 A1 1529 1438 2.71      
5 A1 1192 1121 0.37      
6 A1 935 879 3.44      
7 A2 1024 963 0.00      
8 A2 847 797 0.00      
9 B1 3193 3002 45.64      
10 B1 1111 1045 1.98      
11 B1 596 561 70.70      
12 B2 3316 3118 0.67      
13 B2 1088 1023 32.42      
14 B2 1048 986 17.97      
15 B2 812 763 14.86      

Unscaled Zero Point Vibrational Energy (zpe) 12455.6 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 11712.0 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 MP3=FULL/cc-pVDZ
ABC
0.98476 0.72063 0.45454

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.868
C2 0.000 0.655 -0.504
C3 0.000 -0.655 -0.504
H4 0.000 1.594 -1.049
H5 0.000 -1.594 -1.049
H6 0.922 0.000 1.468
H7 -0.922 0.000 1.468

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.52021.52022.49312.49311.09961.0996
C21.52021.30911.08622.31392.27282.2728
C31.52021.30912.31391.08622.27282.2728
H42.49311.08622.31393.18863.11823.1182
H52.49312.31391.08623.18863.11823.1182
H61.09962.27282.27283.11823.11821.8434
H71.09962.27282.27283.11823.11821.8434

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.496 C1 C2 H4 145.599
C1 C3 C2 64.496 C1 C3 H5 145.599
C2 C1 C3 51.008 C2 C1 H6 119.485
C2 C1 H7 119.485 C2 C3 H5 149.904
C3 C1 H6 119.485 C3 C1 H7 119.485
C3 C2 H4 149.904 H6 C1 H7 113.904
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability