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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-117.540394
Energy at 298.15K-117.546766
HF Energy-117.077266
Nuclear repulsion energy75.371760
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' 3139 3011        
2 A1' 1542 1479        
3 A1' 1221 1171        
4 A1" 1172 1124        
5 A2' 1081 1037        
6 A2" 3235 3102        
7 A2" 859 824        
8 E' 3129 3000        
8 E' 3128 3000        
9 E' 1490 1428        
9 E' 1489 1428        
10 E' 1076 1032        
10 E' 1076 1032        
11 E' 895 858        
11 E' 895 858        
12 E" 3215 3083        
12 E" 3214 3083        
13 E" 1226 1176        
13 E" 1226 1176        
14 E" 754 723        
14 E" 754 723        

Unscaled Zero Point Vibrational Energy (zpe) 17907.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 17173.0 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
0.66607 0.66607 0.41640

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 -0.437 0.000
C3 -0.758 -0.437 0.000
H4 0.000 1.463 0.915
H5 1.267 -0.731 0.915
H6 -1.267 -0.731 0.915
H7 0.000 1.463 -0.915
H8 1.267 -0.731 -0.915
H9 -1.267 -0.731 -0.915

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.51511.51511.08792.24102.24101.08792.24102.2410
C21.51511.51522.24101.08792.24102.24101.08792.2410
C31.51511.51522.24102.24101.08792.24102.24101.0879
H41.08792.24102.24102.53342.53341.83083.12563.1256
H52.24101.08792.24102.53342.53343.12561.83083.1256
H62.24102.24101.08792.53342.53343.12563.12561.8308
H71.08792.24102.24101.83083.12563.12562.53342.5334
H82.24101.08792.24103.12561.83083.12562.53342.5334
H92.24102.24101.08793.12563.12561.83082.53342.5334

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 117.903
C1 C2 H8 117.903 C1 C3 C2 60.000
C1 C3 H6 117.903 C1 C3 H9 117.903
C2 C1 C3 60.000 C2 C1 H4 117.903
C2 C1 H7 117.903 C2 C3 H6 117.903
C2 C3 H9 117.903 C3 C1 H4 117.903
C3 C1 H7 117.903 C3 C2 H5 117.903
C3 C2 H8 117.903 H4 C1 H7 114.582
H5 C2 H8 114.582 H6 C3 H9 114.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability