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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-116.213832
Energy at 298.15K-116.217111
HF Energy-115.832282
Nuclear repulsion energy63.550590
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 CID/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 3401 3143 0.46      
2 A1 3148 2908 59.35      
3 A1 1785 1649 14.53      
4 A1 1556 1438 2.75      
5 A1 1218 1126 0.23      
6 A1 954 882 3.42      
7 A2 1043 963 0.00      
8 A2 888 821 0.00      
9 B1 3222 2977 48.69      
10 B1 1134 1047 2.31      
11 B1 628 580 73.66      
12 B2 3353 3098 1.16      
13 B2 1115 1030 33.13      
14 B2 1078 996 19.37      
15 B2 833 770 16.82      

Unscaled Zero Point Vibrational Energy (zpe) 12677.9 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 11714.4 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 CID/cc-pVDZ
ABC
0.99556 0.72697 0.45903

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.864
C2 0.000 0.651 -0.502
C3 0.000 -0.651 -0.502
H4 0.000 1.587 -1.045
H5 0.000 -1.587 -1.045
H6 0.918 0.000 1.464
H7 -0.918 0.000 1.464

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51221.51222.48262.48261.09681.0968
C21.51221.30101.08312.30292.26462.2646
C31.51221.30102.30291.08312.26462.2646
H42.48261.08312.30293.17463.10763.1076
H52.48262.30291.08313.17463.10763.1076
H61.09682.26462.26463.10763.10761.8360
H71.09682.26462.26463.10763.10761.8360

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.522 C1 C2 H4 145.609
C1 C3 C2 64.522 C1 C3 H5 145.609
C2 C1 C3 50.957 C2 C1 H6 119.603
C2 C1 H7 119.603 C2 C3 H5 149.870
C3 C1 H6 119.603 C3 C1 H7 119.603
C3 C2 H4 149.870 H6 C1 H7 113.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability