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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2v 1A1
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-116.447046
Energy at 298.15K-116.450253
HF Energy-115.864998
Nuclear repulsion energy63.874660
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 MP4=FULL/cc-pVTZ
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 3330 3206        
2 A1 3091 2976        
3 A1 1683 1621        
4 A1 1533 1476        
5 A1 1165 1122        
6 A1 933 899        
7 A2 1028 990        
8 A2 837 806        
9 B1 3149 3032        
10 B1 1115 1074        
11 B1 586 564        
12 B2 3275 3153        
13 B2 1081 1041        
14 B2 1041 1003        
15 B2 794 764        

Unscaled Zero Point Vibrational Energy (zpe) 12320.5 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 11863.4 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 MP4=FULL/cc-pVTZ
ABC
1.00430 0.73431 0.46310

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.862
C2 0.000 0.649 -0.500
C3 0.000 -0.649 -0.500
H4 0.000 1.576 -1.035
H5 0.000 -1.576 -1.035
H6 0.910 0.000 1.450
H7 -0.910 0.000 1.450

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50841.50842.46622.46621.08361.0836
C21.50841.29801.07042.28852.24732.2473
C31.50841.29802.28851.07042.24732.2473
H42.46621.07042.28853.15203.08003.0800
H52.46622.28851.07043.15203.08003.0800
H61.08362.24732.24733.08003.08001.8206
H71.08362.24732.24733.08003.08001.8206

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.516 C1 C2 H4 145.489
C1 C3 C2 64.516 C1 C3 H5 145.489
C2 C1 C3 50.969 C2 C1 H6 119.320
C2 C1 H7 119.320 C2 C3 H5 149.995
C3 C1 H6 119.320 C3 C1 H7 119.320
C3 C2 H4 149.995 H6 C1 H7 114.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability