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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.025874
HF Energy0.025874
Nuclear repulsion energy51.747062
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 PM3
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' 3139 3058 0.00 194.60 0.10 0.18
2 A1' 1575 1534 0.00 21.88 0.01 0.03
3 A1' 1355 1320 0.00 45.74 0.56 0.71
4 A1" 961 936 0.00 0.00 0.00 0.00
5 A2' 1181 1151 0.00 0.00 0.00 0.00
6 A2" 3106 3025 11.88 0.00 0.00 0.00
7 A2" 870 848 0.00 0.00 0.00 0.00
8 E' 3138 3056 7.91 11.42 0.75 0.86
8 E' 3138 3056 7.91 11.42 0.75 0.86
9 E' 1404 1368 0.91 9.90 0.75 0.86
9 E' 1404 1368 0.91 9.90 0.75 0.86
10 E' 1163 1133 0.46 9.50 0.75 0.86
10 E' 1163 1133 0.46 9.50 0.75 0.86
11 E' 976 950 6.52 20.18 0.75 0.86
11 E' 976 950 6.52 20.18 0.75 0.86
12 E" 3085 3005 0.00 89.31 0.75 0.86
12 E" 3085 3005 0.00 89.31 0.75 0.86
13 E" 1126 1097 0.00 16.73 0.75 0.86
13 E" 1126 1097 0.00 16.73 0.75 0.86
14 E" 797 776 0.00 10.10 0.75 0.86
14 E" 797 776 0.00 10.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 17782.6 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 17320.2 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 PM3
ABC
0.67188 0.67188 0.41621

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.865 0.000
C2 0.749 -0.433 0.000
C3 -0.749 -0.433 0.000
H4 0.000 1.497 0.895
H5 1.297 -0.749 0.895
H6 -1.297 -0.749 0.895
H7 0.000 1.497 -0.895
H8 1.297 -0.749 -0.895
H9 -1.297 -0.749 -0.895

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.49851.49851.09532.25522.25521.09532.25522.2552
C21.49851.49852.25521.09532.25522.25521.09532.2552
C31.49851.49852.25522.25521.09532.25522.25521.0953
H41.09532.25522.25522.59322.59321.78913.15053.1505
H52.25521.09532.25522.59322.59323.15051.78913.1505
H62.25522.25521.09532.59322.59323.15053.15051.7891
H71.09532.25522.25521.78913.15053.15052.59322.5932
H82.25521.09532.25523.15051.78913.15052.59322.5932
H92.25522.25521.09533.15053.15051.78912.59322.5932

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 119.982
C1 C2 H8 119.982 C1 C3 C2 60.000
C1 C3 H6 119.982 C1 C3 H9 119.982
C2 C1 C3 60.000 C2 C1 H4 119.982
C2 C1 H7 119.982 C2 C3 H6 119.982
C2 C3 H9 119.982 C3 C1 H4 119.982
C3 C1 H7 119.982 C3 C2 H5 119.982
C3 C2 H8 119.982 H4 C1 H7 109.516
H5 C2 H8 109.516 H6 C3 H9 109.516
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability