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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: MP3/CEP-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 MP3/CEP-31G*
 hartrees
Energy at 0K-20.311314
Energy at 298.15K-20.317649
HF Energy-19.910956
Nuclear repulsion energy42.412604
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/CEP-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' 3186 3186 0.00      
2 A1' 1563 1563 0.00      
3 A1' 1227 1227 0.00      
4 A1" 1165 1165 0.00      
5 A2' 1069 1069 0.00      
6 A2" 3289 3289 60.77      
7 A2" 850 850 1.40      
8 E' 3174 3174 31.25      
8 E' 3174 3174 31.25      
9 E' 1482 1482 1.25      
9 E' 1482 1482 1.25      
10 E' 1076 1076 9.97      
10 E' 1076 1076 9.97      
11 E' 895 895 26.43      
11 E' 895 895 26.43      
12 E" 3269 3269 0.00      
12 E" 3269 3269 0.00      
13 E" 1212 1212 0.00      
13 E" 1212 1212 0.00      
14 E" 737 737 0.00      
14 E" 737 737 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18020.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18020.1 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/CEP-31G*
ABC
0.64927 0.64927 0.40576

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/CEP-31G*

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 1.475 0.927
H5 1.277 -0.737 0.927
H6 -1.277 -0.737 0.927
H7 0.000 1.475 -0.927
H8 1.277 -0.737 -0.927
H9 -1.277 -0.737 -0.927

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.53831.53831.09662.26532.26531.09662.26532.2653
C21.53831.53832.26531.09662.26532.26531.09662.2653
C31.53831.53832.26532.26531.09662.26532.26531.0966
H41.09662.26532.26532.55432.55431.85303.15563.1556
H52.26531.09662.26532.55432.55433.15561.85303.1556
H62.26532.26531.09662.55432.55433.15563.15561.8530
H71.09662.26532.26531.85303.15563.15562.55432.5543
H82.26531.09662.26533.15561.85303.15562.55432.5543
H92.26532.26531.09663.15563.15561.85302.55432.5543

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 117.597
C1 C2 H8 117.597 C1 C3 C2 60.000
C1 C3 H6 117.597 C1 C3 H9 117.597
C2 C1 C3 60.000 C2 C1 H4 117.597
C2 C1 H7 117.597 C2 C3 H6 117.597
C2 C3 H9 117.597 C3 C1 H4 117.597
C3 C1 H7 117.597 C3 C2 H5 117.597
C3 C2 H8 117.597 H4 C1 H7 115.324
H5 C2 H8 115.324 H6 C3 H9 115.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability