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All results from a given calculation for C2H3Cl (Ethene, chloro-)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-537.407538
Energy at 298.15K-537.410268
HF Energy-536.984803
Nuclear repulsion energy88.671517
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 MP2/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3319 3146 1.83      
2 A' 3271 3100 4.87      
3 A' 3214 3046 0.01      
4 A' 1671 1584 51.34      
5 A' 1433 1358 9.79      
6 A' 1332 1263 9.67      
7 A' 1055 1000 18.29      
8 A' 739 700 35.30      
9 A' 405 384 0.31      
10 A" 979 928 47.81      
11 A" 812 770 30.00      
12 A" 618 585 9.39      

Unscaled Zero Point Vibrational Energy (zpe) 9422.8 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8931.9 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 MP2/TZVP
ABC
1.91227 0.19935 0.18053

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.763 0.000
C2 1.299 1.034 0.000
Cl3 -0.629 -0.860 0.000
H4 -0.771 1.518 0.000
H5 2.048 0.256 0.000
H6 1.624 2.065 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6
C11.32691.74041.07962.10972.0812
C21.32692.70262.12591.08011.0807
Cl31.74042.70262.38262.90023.6917
H41.07962.12592.38263.08882.4564
H52.10971.08012.90023.08881.8579
H62.08121.08073.69172.45641.8579

picture of Ethene, chloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 122.114 C1 C2 H6 119.290
C2 C1 Cl3 122.983 C2 C1 H4 123.787
Cl3 C1 H4 113.230 H5 C2 H6 118.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability