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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP4=FULL/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 MP4=FULL/3-21G
 hartrees
Energy at 0K-115.472096
Energy at 298.15K-115.475268
HF Energy-115.158745
Nuclear repulsion energy62.611634
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/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 3311 3241        
2 A1 3105 3039        
3 A1 1639 1604        
4 A1 1557 1524        
5 A1 1116 1092        
6 A1 913 894        
7 A2 1041 1019        
8 A2 835 817        
9 B1 3189 3121        
10 B1 1113 1089        
11 B1 613 600        
12 B2 3262 3193        
13 B2 1118 1094        
14 B2 1091 1068        
15 B2 686 672        

Unscaled Zero Point Vibrational Energy (zpe) 12294.1 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 12033.4 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/3-21G
ABC
0.98298 0.69097 0.44219

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.896
C2 0.000 0.658 -0.516
C3 0.000 -0.658 -0.516
H4 0.000 1.581 -1.070
H5 0.000 -1.581 -1.070
H6 0.922 0.000 1.476
H7 -0.922 0.000 1.476

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.55711.55712.52232.52231.08911.0891
C21.55711.31641.07652.30702.29112.2911
C31.55711.31642.30701.07652.29112.2911
H42.52231.07652.30703.16253.13533.1353
H52.52232.30701.07653.16253.13533.1353
H61.08912.29112.29113.13533.13531.8430
H71.08912.29112.29113.13533.13531.8430

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.994 C1 C2 H4 145.976
C1 C3 C2 64.994 C1 C3 H5 145.976
C2 C1 C3 50.013 C2 C1 H6 118.887
C2 C1 H7 118.887 C2 C3 H5 149.030
C3 C1 H6 118.887 C3 C1 H7 118.887
C3 C2 H4 149.030 H6 C1 H7 115.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability