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All results from a given calculation for C3H4 (cyclopropene)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2v 1A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-116.321964
Energy at 298.15K-116.325145
HF Energy-115.849671
Nuclear repulsion energy63.349059
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 MP4/6-311G**
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 3311 3211        
2 A1 3071 2978        
3 A1 1667 1616        
4 A1 1529 1483        
5 A1 1163 1127        
6 A1 930 902        
7 A2 1023 992        
8 A2 814 789        
9 B1 3146 3050        
10 B1 1113 1080        
11 B1 573 556        
12 B2 3266 3167        
13 B2 1077 1044        
14 B2 1035 1003        
15 B2 787 763        

Unscaled Zero Point Vibrational Energy (zpe) 12251.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 11880.0 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 MP4/6-311G**
ABC
0.98780 0.72249 0.45558

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.868
C2 0.000 0.654 -0.504
C3 0.000 -0.654 -0.504
H4 0.000 1.589 -1.046
H5 0.000 -1.589 -1.046
H6 0.918 0.000 1.462
H7 -0.918 0.000 1.462

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.52021.52022.48752.48751.09321.0932
C21.52021.30891.08012.30782.26622.2662
C31.52021.30892.30781.08012.26622.2662
H42.48751.08012.30783.17753.10743.1074
H52.48752.30781.08013.17753.10743.1074
H61.09322.26622.26623.10743.10741.8357
H71.09322.26622.26623.10743.10741.8357

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.499 C1 C2 H4 145.617
C1 C3 C2 64.499 C1 C3 H5 145.617
C2 C1 C3 51.002 C2 C1 H6 119.362
C2 C1 H7 119.362 C2 C3 H5 149.884
C3 C1 H6 119.362 C3 C1 H7 119.362
C3 C2 H4 149.884 H6 C1 H7 114.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability