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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-117.561268
Energy at 298.15K-117.567682
HF Energy-117.068808
Nuclear repulsion energy75.813776
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' 3219 3219        
2 A1' 1581 1581        
3 A1' 1245 1245        
4 A1" 1197 1197        
5 A2' 1118 1118        
6 A2" 3314 3314        
7 A2" 875 875        
8 E' 3208 3208        
8 E' 3208 3208        
9 E' 1527 1527        
9 E' 1527 1527        
10 E' 1112 1112        
10 E' 1112 1112        
11 E' 917 917        
11 E' 917 917        
12 E" 3296 3296        
12 E" 3296 3296        
13 E" 1249 1249        
13 E" 1249 1249        
14 E" 761 761        
14 E" 760 760        

Unscaled Zero Point Vibrational Energy (zpe) 18343.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18343.0 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=FULL/6-31G**
ABC
0.67397 0.67397 0.42091

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 0.870 0.000
C2 0.753 -0.435 0.000
C3 -0.753 -0.435 0.000
H4 0.000 1.456 0.908
H5 1.261 -0.728 0.908
H6 -1.261 -0.728 0.908
H7 0.000 1.456 -0.908
H8 1.261 -0.728 -0.908
H9 -1.261 -0.728 -0.908

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8 H9
C11.50641.50641.08102.22882.22881.08102.22882.2288
C21.50641.50642.22881.08102.22882.22881.08102.2288
C31.50641.50642.22882.22881.08102.22882.22881.0810
H41.08102.22882.22882.52202.52201.81643.10803.1080
H52.22881.08102.22882.52202.52203.10801.81643.1080
H62.22882.22881.08102.52202.52203.10803.10801.8164
H71.08102.22882.22881.81643.10803.10802.52202.5220
H82.22881.08102.22883.10801.81643.10802.52202.5220
H92.22882.22881.08103.10803.10801.81642.52202.5220

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 118.020
C1 C2 H8 118.020 C1 C3 C2 60.000
C1 C3 H6 118.020 C1 C3 H9 118.020
C2 C1 C3 60.000 C2 C1 H4 118.020
C2 C1 H7 118.020 C2 C3 H6 118.020
C2 C3 H9 118.020 C3 C1 H4 118.020
C3 C1 H7 118.020 C3 C2 H5 118.020
C3 C2 H8 118.020 H4 C1 H7 114.299
H5 C2 H8 114.299 H6 C3 H9 114.299
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability