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All results from a given calculation for C3H4O (Cyclopropanone)

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 C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-191.298343
Energy at 298.15K-191.302550
HF Energy-190.724738
Nuclear repulsion energy108.600053
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 3194 2998 0.82      
2 A1 2022 1898 250.97      
3 A1 1501 1409 3.01      
4 A1 1094 1027 1.46      
5 A1 1081 1014 26.88      
6 A1 753 707 5.12      
7 A2 3274 3073 0.00      
8 A2 1202 1129 0.00      
9 A2 691 649 0.00      
10 B1 3285 3083 2.51      
11 B1 1147 1076 0.21      
12 B1 738 692 1.16      
13 B1 328 308 5.04      
14 B2 3192 2996 1.41      
15 B2 1479 1388 5.52      
16 B2 1132 1063 25.25      
17 B2 1020 958 106.25      
18 B2 523 491 3.15      

Unscaled Zero Point Vibrational Energy (zpe) 13828.7 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 12979.6 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
0.67833 0.24727 0.19538

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.384
O2 0.000 0.000 1.585
C3 0.000 0.785 -0.860
C4 0.000 -0.785 -0.860
H5 0.915 1.287 -1.165
H6 -0.915 1.287 -1.165
H7 -0.915 -1.287 -1.165
H8 0.915 -1.287 -1.165

Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8
C11.20161.47091.47092.21162.21162.21162.2116
O21.20162.56832.56833.17123.17123.17123.1712
C31.47092.56831.57051.08691.08692.28582.2858
C41.47092.56831.57052.28582.28581.08691.0869
H52.21163.17121.08692.28581.82913.15832.5748
H62.21163.17121.08692.28581.82912.57483.1583
H72.21163.17122.28581.08693.15832.57481.8291
H82.21163.17122.28581.08692.57483.15831.8291

picture of Cyclopropanone state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 C4 57.733 C1 C3 H5 118.925
C1 C3 H6 118.925 C1 C4 C3 57.733
C1 C4 H7 118.925 C1 C4 H8 118.925
O2 C1 C3 147.733 O2 C1 C4 147.733
C3 C1 C4 64.534 C3 C4 H7 117.516
C3 C4 H8 117.516 C4 C3 H5 117.516
C4 C3 H6 117.516 H5 C3 H6 114.581
H7 C4 H8 114.581
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability