return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: MP4/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP4/3-21G*
 hartrees
Energy at 0K-116.711105
Energy at 298.15K-116.717475
HF Energy-116.399316
Nuclear repulsion energy74.656269
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 MP4/3-21G*
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' 3159 2981        
2 A1' 1558 1471        
3 A1' 1120 1057        
4 A1" 1192 1125        
5 A2' 1149 1084        
6 A2" 3252 3069        
7 A2" 866 818        
8 E' 3148 2971        
8 E' 3148 2971        
9 E' 1537 1450        
9 E' 1536 1450        
10 E' 1127 1063        
10 E' 1127 1063        
11 E' 832 785        
11 E' 832 785        
12 E" 3230 3048        
12 E" 3230 3048        
13 E" 1238 1168        
13 E" 1238 1168        
14 E" 777 734        
14 E" 777 733        

Unscaled Zero Point Vibrational Energy (zpe) 18035.4 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 17021.8 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 MP4/3-21G*
ABC
0.65236 0.65236 0.40598

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.888 0.000
C2 0.769 -0.444 0.000
C3 -0.769 -0.444 0.000
H4 0.000 1.473 0.917
H5 1.275 -0.736 0.917
H6 -1.275 -0.736 0.917
H7 0.000 1.473 -0.917
H8 1.275 -0.736 -0.917
H9 -1.275 -0.736 -0.917

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.53871.53871.08692.25962.25961.08692.25962.2596
C21.53871.53872.25961.08692.25962.25961.08692.2596
C31.53871.53872.25962.25961.08692.25962.25961.0869
H41.08692.25962.25962.55062.55061.83303.14103.1410
H52.25961.08692.25962.55062.55063.14101.83303.1410
H62.25962.25961.08692.55062.55063.14103.14101.8330
H71.08692.25962.25961.83303.14103.14102.55062.5506
H82.25961.08692.25963.14101.83303.14102.55062.5506
H92.25962.25961.08693.14103.14101.83302.55062.5506

picture of Cyclopropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 60.000 C1 C2 H5 117.744
C1 C2 H8 117.744 C1 C3 C2 60.000
C1 C3 H6 117.744 C1 C3 H9 117.744
C2 C1 C3 60.000 C2 C1 H4 117.744
C2 C1 H7 117.744 C2 C3 H6 117.744
C2 C3 H9 117.744 C3 C1 H4 117.744
C3 C1 H7 117.744 C3 C2 H5 117.744
C3 C2 H8 117.744 H4 C1 H7 114.967
H5 C2 H8 114.967 H6 C3 H9 114.967
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability