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All results from a given calculation for C3H6 (Cyclopropane)

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G
 hartrees
Energy at 0K-117.322258
Energy at 298.15K-117.328678
HF Energy-117.005513
Nuclear repulsion energy74.714111
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=FULL/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' 3144 3144        
2 A1' 1559 1559        
3 A1' 1199 1199        
4 A1" 1193 1193        
5 A2' 1161 1161        
6 A2" 3233 3233        
7 A2" 881 881        
8 E' 3130 3130        
8 E' 3130 3130        
9 E' 1533 1533        
9 E' 1532 1532        
10 E' 1147 1147        
10 E' 1147 1147        
11 E' 874 874        
11 E' 873 873        
12 E" 3211 3211        
12 E" 3210 3210        
13 E" 1249 1249        
13 E" 1249 1249        
14 E" 786 786        
14 E" 785 785        

Unscaled Zero Point Vibrational Energy (zpe) 18111.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18111.9 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 MP4=FULL/6-31G
ABC
0.65431 0.65431 0.40686

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.885 0.000
C2 0.766 -0.442 0.000
C3 -0.766 -0.442 0.000
H4 0.000 1.481 0.914
H5 1.283 -0.741 0.914
H6 -1.283 -0.741 0.914
H7 0.000 1.481 -0.914
H8 1.283 -0.741 -0.914
H9 -1.283 -0.741 -0.914

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.53201.53201.09132.26312.26311.09132.26312.2631
C21.53201.53202.26311.09132.26312.26311.09132.2631
C31.53201.53202.26312.26311.09132.26312.26311.0913
H41.09132.26312.26312.56572.56571.82723.14993.1499
H52.26311.09132.26312.56572.56573.14991.82723.1499
H62.26312.26311.09132.56572.56573.14993.14991.8272
H71.09132.26312.26311.82723.14993.14992.56572.5657
H82.26311.09132.26313.14991.82723.14992.56572.5657
H92.26312.26311.09133.14993.14991.82722.56572.5657

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 118.271
C1 C2 H8 118.271 C1 C3 C2 60.000
C1 C3 H6 118.271 C1 C3 H9 118.271
C2 C1 C3 60.000 C2 C1 H4 118.271
C2 C1 H7 118.271 C2 C3 H6 118.271
C2 C3 H9 118.271 C3 C1 H4 118.271
C3 C1 H7 118.271 C3 C2 H5 118.271
C3 C2 H8 118.271 H4 C1 H7 113.690
H5 C2 H8 113.690 H6 C3 H9 113.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability