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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-116.436401
Energy at 298.15K-116.439652
HF Energy-115.863604
Nuclear repulsion energy64.089999
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=FULL/6-311+G(3df,2p)
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 3372 3372 0.62      
2 A1 3116 3116 55.70      
3 A1 1749 1749 17.18      
4 A1 1552 1552 0.86      
5 A1 1187 1187 0.01      
6 A1 946 946 4.24      
7 A2 1041 1041 0.00      
8 A2 874 874 0.00      
9 B1 3188 3188 33.17      
10 B1 1129 1129 1.67      
11 B1 604 604 84.52      
12 B2 3327 3327 1.28      
13 B2 1101 1101 23.12      
14 B2 1066 1066 29.25      
15 B2 826 826 17.81      

Unscaled Zero Point Vibrational Energy (zpe) 12538.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12538.4 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=FULL/6-311+G(3df,2p)
ABC
1.01520 0.73690 0.46634

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.859
C2 0.000 0.644 -0.499
C3 0.000 -0.644 -0.499
H4 0.000 1.572 -1.034
H5 0.000 -1.572 -1.034
H6 0.909 0.000 1.450
H7 -0.909 0.000 1.450

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50321.50322.46072.46071.08421.0842
C21.50321.28841.07082.27952.24482.2448
C31.50321.28842.27951.07082.24482.2448
H42.46071.07082.27953.14323.07693.0769
H52.46072.27951.07083.14323.07693.0769
H61.08422.24482.24483.07693.07691.8186
H71.08422.24482.24483.07693.07691.8186

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.624 C1 C2 H4 145.372
C1 C3 C2 64.624 C1 C3 H5 145.372
C2 C1 C3 50.752 C2 C1 H6 119.477
C2 C1 H7 119.477 C2 C3 H5 150.004
C3 C1 H6 119.477 C3 C1 H7 119.477
C3 C2 H4 150.004 H6 C1 H7 114.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability