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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CID/3-21G*

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/3-21G*
 hartrees
Energy at 0K-115.429197
Energy at 298.15K-115.432469
HF Energy-115.160942
Nuclear repulsion energy63.207601
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/3-21G*
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 3397 3161 0.44      
2 A1 3171 2951 30.89      
3 A1 1735 1614 11.22      
4 A1 1604 1493 0.99      
5 A1 1153 1073 0.72      
6 A1 954 888 2.48      
7 A2 1072 998 0.00      
8 A2 902 839 0.00      
9 B1 3251 3025 36.73      
10 B1 1147 1067 3.00      
11 B1 663 617 101.87      
12 B2 3345 3113 0.06      
13 B2 1159 1078 4.53      
14 B2 1129 1050 63.22      
15 B2 747 695 9.57      

Unscaled Zero Point Vibrational Energy (zpe) 12714.7 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 11831.0 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 CID/3-21G*
ABC
1.00324 0.70377 0.45101

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.886
C2 0.000 0.650 -0.511
C3 0.000 -0.650 -0.511
H4 0.000 1.570 -1.059
H5 0.000 -1.570 -1.059
H6 0.916 0.000 1.466
H7 -0.916 0.000 1.466

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.54091.54092.49922.49921.08401.0840
C21.54091.30051.07022.28652.27402.2740
C31.54091.30052.28651.07022.27402.2740
H42.49921.07022.28653.13923.11113.1111
H52.49922.28651.07023.13923.11113.1111
H61.08402.27402.27403.11113.11111.8310
H71.08402.27402.27403.11113.11111.8310

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 65.039 C1 C2 H4 145.750
C1 C3 C2 65.039 C1 C3 H5 145.750
C2 C1 C3 49.922 C2 C1 H6 119.043
C2 C1 H7 119.043 C2 C3 H5 149.211
C3 C1 H6 119.043 C3 C1 H7 119.043
C3 C2 H4 149.211 H6 C1 H7 115.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability