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All results from a given calculation for C3H6 (Cyclopropane)

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 D3H 1A1'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-117.588800
Energy at 298.15K-117.595188
HF Energy-117.087531
Nuclear repulsion energy75.388853
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' 3156 3061        
2 A1' 1536 1489        
3 A1' 1220 1183        
4 A1" 1174 1138        
5 A2' 1093 1059        
6 A2" 3254 3155        
7 A2" 865 839        
8 E' 3146 3051        
8 E' 3146 3051        
9 E' 1484 1439        
9 E' 1484 1439        
10 E' 1085 1053        
10 E' 1085 1053        
11 E' 896 869        
11 E' 896 869        
12 E" 3233 3135        
12 E" 3233 3135        
13 E" 1227 1190        
13 E" 1227 1190        
14 E" 754 731        
14 E" 754 731        

Unscaled Zero Point Vibrational Energy (zpe) 17973.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 17428.5 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
0.66621 0.66621 0.41658

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

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.875 0.000
C2 0.758 -0.438 0.000
C3 -0.758 -0.438 0.000
H4 0.000 1.460 0.916
H5 1.265 -0.730 0.916
H6 -1.265 -0.730 0.916
H7 0.000 1.460 -0.916
H8 1.265 -0.730 -0.916
H9 -1.265 -0.730 -0.916

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.51571.51571.08682.23952.23951.08682.23952.2395
C21.51571.51572.23951.08682.23952.23951.08682.2395
C31.51571.51572.23952.23951.08682.23952.23951.0868
H41.08682.23952.23952.52952.52951.83143.12293.1229
H52.23951.08682.23952.52952.52953.12291.83143.1229
H62.23952.23951.08682.52952.52953.12293.12291.8314
H71.08682.23952.23951.83143.12293.12292.52952.5295
H82.23951.08682.23953.12291.83143.12292.52952.5295
H92.23952.23951.08683.12293.12291.83142.52952.5295

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 117.802
C1 C2 H8 117.802 C1 C3 C2 60.000
C1 C3 H6 117.802 C1 C3 H9 117.802
C2 C1 C3 60.000 C2 C1 H4 117.802
C2 C1 H7 117.802 C2 C3 H6 117.802
C2 C3 H9 117.802 C3 C1 H4 117.802
C3 C1 H7 117.802 C3 C2 H5 117.802
C3 C2 H8 117.802 H4 C1 H7 114.827
H5 C2 H8 114.827 H6 C3 H9 114.827
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability