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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP4=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-116.380941
Energy at 298.15K-116.384129
HF Energy-115.849872
Nuclear repulsion energy63.410333
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/6-311G**
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 3319 3191        
2 A1 3077 2958        
3 A1 1671 1606        
4 A1 1530 1471        
5 A1 1166 1121        
6 A1 931 895        
7 A2 1024 985        
8 A2 820 788        
9 B1 3151 3030        
10 B1 1115 1072        
11 B1 577 554        
12 B2 3273 3147        
13 B2 1079 1038        
14 B2 1036 996        
15 B2 791 760        

Unscaled Zero Point Vibrational Energy (zpe) 12278.6 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 11805.9 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/6-311G**
ABC
0.98905 0.72442 0.45657

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.867
C2 0.000 0.654 -0.503
C3 0.000 -0.654 -0.503
H4 0.000 1.588 -1.044
H5 0.000 -1.588 -1.044
H6 0.917 0.000 1.461
H7 -0.917 0.000 1.461

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51801.51802.48482.48481.09291.0929
C21.51801.30791.07962.30652.26422.2642
C31.51801.30792.30651.07962.26422.2642
H42.48481.07962.30653.17643.10473.1047
H52.48482.30651.07963.17643.10473.1047
H61.09292.26422.26423.10473.10471.8347
H71.09292.26422.26423.10473.10471.8347

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.482 C1 C2 H4 145.592
C1 C3 C2 64.482 C1 C3 H5 145.592
C2 C1 C3 51.036 C2 C1 H6 119.379
C2 C1 H7 119.379 C2 C3 H5 149.925
C3 C1 H6 119.379 C3 C1 H7 119.379
C3 C2 H4 149.925 H6 C1 H7 114.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability