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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-116.265778
Energy at 298.15K-116.269005
HF Energy-115.829336
Nuclear repulsion energy63.745473
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 QCISD/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 3381 3183 0.00      
2 A1 3134 2950 59.30      
3 A1 1748 1645 15.32      
4 A1 1583 1491 4.44      
5 A1 1211 1140 0.30      
6 A1 962 906 2.26      
7 A2 1048 987 0.00      
8 A2 828 779 0.00      
9 B1 3203 3016 55.66      
10 B1 1143 1076 2.55      
11 B1 583 549 68.29      
12 B2 3337 3141 0.06      
13 B2 1121 1056 28.40      
14 B2 1087 1023 23.53      
15 B2 821 773 10.70      

Unscaled Zero Point Vibrational Energy (zpe) 12595.2 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 11857.1 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 QCISD/6-31G**
ABC
0.99979 0.73230 0.46126

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.861
C2 0.000 0.651 -0.500
C3 0.000 -0.651 -0.500
H4 0.000 1.580 -1.040
H5 0.000 -1.580 -1.040
H6 0.909 0.000 1.458
H7 -0.909 0.000 1.458

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50891.50892.47172.47171.08801.0880
C21.50891.30151.07442.29492.25532.2553
C31.50891.30152.29491.07442.25532.2553
H42.47171.07442.29493.15963.09243.0924
H52.47172.29491.07443.15963.09243.0924
H61.08802.25532.25533.09243.09241.8190
H71.08802.25532.25533.09243.09241.8190

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.452 C1 C2 H4 145.692
C1 C3 C2 64.452 C1 C3 H5 145.692
C2 C1 C3 51.096 C2 C1 H6 119.680
C2 C1 H7 119.680 C2 C3 H5 149.856
C3 C1 H6 119.680 C3 C1 H7 119.680
C3 C2 H4 149.856 H6 C1 H7 113.428
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability