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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-117.476860
Energy at 298.15K-117.483289
HF Energy-117.058387
Nuclear repulsion energy75.733525
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 MP3/6-31G*
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' 3214 3017 0.00      
2 A1' 1590 1493 0.00      
3 A1' 1264 1186 0.00      
4 A1" 1197 1123 0.00      
5 A2' 1125 1056 0.00      
6 A2" 3301 3098 31.62      
7 A2" 886 831 0.33      
8 E' 3204 3007 20.24      
8 E' 3204 3007 20.24      
9 E' 1532 1438 0.83      
9 E' 1532 1438 0.83      
10 E' 1120 1051 8.84      
10 E' 1120 1051 8.84      
11 E' 933 876 19.28      
11 E' 933 876 19.28      
12 E" 3283 3081 0.00      
12 E" 3283 3081 0.00      
13 E" 1257 1180 0.00      
13 E" 1257 1180 0.00      
14 E" 772 725 0.00      
14 E" 772 725 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 18389.4 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 17260.3 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 MP3/6-31G*
ABC
0.67291 0.67291 0.42063

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.869 0.000
C2 0.753 -0.435 0.000
C3 -0.753 -0.435 0.000
H4 0.000 1.459 0.911
H5 1.264 -0.730 0.911
H6 -1.264 -0.730 0.911
H7 0.000 1.459 -0.911
H8 1.264 -0.730 -0.911
H9 -1.264 -0.730 -0.911

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.50551.50551.08512.23232.23231.08512.23232.2323
C21.50551.50552.23231.08512.23232.23231.08512.2323
C31.50551.50552.23232.23231.08512.23232.23231.0851
H41.08512.23232.23232.52782.52781.82113.11553.1155
H52.23231.08512.23232.52782.52783.11551.82113.1155
H62.23232.23231.08512.52782.52783.11553.11551.8211
H71.08512.23232.23231.82113.11553.11552.52782.5278
H82.23231.08512.23233.11551.82113.11552.52782.5278
H92.23232.23231.08513.11553.11551.82112.52782.5278

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 118.105
C1 C2 H8 118.105 C1 C3 C2 60.000
C1 C3 H6 118.105 C1 C3 H9 118.105
C2 C1 C3 60.000 C2 C1 H4 118.105
C2 C1 H7 118.105 C2 C3 H6 118.105
C2 C3 H9 118.105 C3 C1 H4 118.105
C3 C1 H7 118.105 C3 C2 H5 118.105
C3 C2 H8 118.105 H4 C1 H7 114.092
H5 C2 H8 114.092 H6 C3 H9 114.092
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability