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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: MP3/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/6-311G*
 hartrees
Energy at 0K-117.519479
Energy at 298.15K-117.525889
HF Energy-117.077791
Nuclear repulsion energy75.604445
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 MP3/6-311G*
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' 3186 3186 0.00      
2 A1' 1565 1565 0.00      
3 A1' 1242 1242 0.00      
4 A1" 1184 1184 0.00      
5 A2' 1102 1102 0.00      
6 A2" 3279 3279 35.80      
7 A2" 870 870 0.35      
8 E' 3175 3175 21.37      
8 E' 3175 3175 21.37      
9 E' 1508 1508 2.57      
9 E' 1508 1508 2.57      
10 E' 1094 1094 11.19      
10 E' 1094 1094 11.19      
11 E' 915 915 22.19      
11 E' 915 915 22.19      
12 E" 3259 3259 0.00      
12 E" 3259 3259 0.00      
13 E" 1242 1242 0.00      
13 E" 1242 1242 0.00      
14 E" 766 766 0.00      
14 E" 766 766 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18171.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18171.9 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 MP3/6-311G*
ABC
0.67021 0.67021 0.41891

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.872 0.000
C2 0.755 -0.436 0.000
C3 -0.755 -0.436 0.000
H4 0.000 1.458 0.912
H5 1.263 -0.729 0.912
H6 -1.263 -0.729 0.912
H7 0.000 1.458 -0.912
H8 1.263 -0.729 -0.912
H9 -1.263 -0.729 -0.912

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.51071.51071.08422.23402.23401.08422.23402.2340
C21.51071.51072.23401.08422.23402.23401.08422.2340
C31.51071.51072.23402.23401.08422.23402.23401.0842
H41.08422.23402.23402.52562.52561.82443.11563.1156
H52.23401.08422.23402.52562.52563.11561.82443.1156
H62.23402.23401.08422.52562.52563.11563.11561.8244
H71.08422.23402.23401.82443.11563.11562.52562.5256
H82.23401.08422.23403.11561.82443.11562.52562.5256
H92.23402.23401.08423.11563.11561.82442.52562.5256

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 117.909
C1 C2 H8 117.909 C1 C3 C2 60.000
C1 C3 H6 117.909 C1 C3 H9 117.909
C2 C1 C3 60.000 C2 C1 H4 117.909
C2 C1 H7 117.909 C2 C3 H6 117.909
C2 C3 H9 117.909 C3 C1 H4 117.909
C3 C1 H7 117.909 C3 C2 H5 117.909
C3 C2 H8 117.909 H4 C1 H7 114.568
H5 C2 H8 114.568 H6 C3 H9 114.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability