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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP4/aug-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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-116.297591
Energy at 298.15K-116.300698
HF Energy-115.833180
Nuclear repulsion energy62.838359
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 MP4/6-31G*
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 3324 3248        
2 A1 3085 3013        
3 A1 1705 1666        
4 A1 1560 1524        
5 A1 1190 1162        
6 A1 947 925        
7 A2 1033 1009        
8 A2 801 783        
9 B1 3153 3080        
10 B1 1131 1105        
11 B1 558 546        
12 B2 3280 3204        
13 B2 1096 1071        
14 B2 1058 1034        
15 B2 799 781        

Unscaled Zero Point Vibrational Energy (zpe) 12360.3 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 12074.8 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/aug-cc-pVDZ
ABC
0.97039 0.71198 0.44836

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.875
C2 0.000 0.661 -0.507
C3 0.000 -0.661 -0.507
H4 0.000 1.601 -1.056
H5 0.000 -1.601 -1.056
H6 0.925 0.000 1.472
H7 -0.925 0.000 1.472

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.53171.53172.50882.50881.10091.1009
C21.53171.32151.08942.32792.28202.2820
C31.53171.32152.32791.08942.28202.2820
H42.50881.08942.32793.20283.13233.1323
H52.50882.32791.08943.20283.13233.1323
H61.10092.28202.28203.13233.13231.8503
H71.10092.28202.28203.13233.13231.8503

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.446 C1 C2 H4 145.839
C1 C3 C2 64.446 C1 C3 H5 145.839
C2 C1 C3 51.108 C2 C1 H6 119.277
C2 C1 H7 119.277 C2 C3 H5 149.715
C3 C1 H6 119.277 C3 C1 H7 119.277
C3 C2 H4 149.715 H6 C1 H7 114.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability