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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: MP4/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP4/6-31G**
 hartrees
Energy at 0K-117.546021
Energy at 298.15K-117.552431
HF Energy-117.068702
Nuclear repulsion energy75.732253
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' 3216 3035        
2 A1' 1578 1489        
3 A1' 1244 1174        
4 A1" 1195 1128        
5 A2' 1115 1052        
6 A2" 3310 3124        
7 A2" 874 825        
8 E' 3205 3025        
8 E' 3205 3025        
9 E' 1525 1439        
9 E' 1524 1439        
10 E' 1111 1048        
10 E' 1110 1048        
11 E' 915 864        
11 E' 915 864        
12 E" 3292 3107        
12 E" 3292 3107        
13 E" 1248 1178        
13 E" 1248 1178        
14 E" 759 717        
14 E" 759 716        

Unscaled Zero Point Vibrational Energy (zpe) 18319.5 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 17290.0 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 MP4/6-31G**
ABC
0.67251 0.67251 0.41998

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G**

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.871 0.000
C2 0.754 -0.435 0.000
C3 -0.754 -0.435 0.000
H4 0.000 1.458 0.909
H5 1.262 -0.729 0.909
H6 -1.262 -0.729 0.909
H7 0.000 1.458 -0.909
H8 1.262 -0.729 -0.909
H9 -1.262 -0.729 -0.909

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.50811.50811.08212.23122.23121.08212.23122.2312
C21.50811.50812.23121.08212.23122.23121.08212.2312
C31.50811.50812.23122.23121.08212.23122.23121.0821
H41.08212.23122.23122.52472.52471.81823.11123.1112
H52.23121.08212.23122.52472.52473.11121.81823.1112
H62.23122.23121.08212.52472.52473.11123.11121.8182
H71.08212.23122.23121.81823.11123.11122.52472.5247
H82.23121.08212.23123.11121.81823.11122.52472.5247
H92.23122.23121.08213.11123.11121.81822.52472.5247

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 118.018
C1 C2 H8 118.018 C1 C3 C2 60.000
C1 C3 H6 118.018 C1 C3 H9 118.018
C2 C1 C3 60.000 C2 C1 H4 118.018
C2 C1 H7 118.018 C2 C3 H6 118.018
C2 C3 H9 118.018 C3 C1 H4 118.018
C3 C1 H7 118.018 C3 C2 H5 118.018
C3 C2 H8 118.018 H4 C1 H7 114.304
H5 C2 H8 114.304 H6 C3 H9 114.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability