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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CID/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/cc-pVDZ
 hartrees
Energy at 0K-77.638848
Energy at 298.15K-77.640430
HF Energy-77.397808
Nuclear repulsion energy28.398190
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 CID/cc-pVDZ
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 3067 0.99      
2 A' 3278 3028 3.72      
3 A' 3175 2934 2.54      
4 A' 1761 1627 1.40      
5 A' 1427 1319 8.02      
6 A' 1110 1026 10.63      
7 A' 758 701 17.53      
8 A" 1025 947 71.96      
9 A" 946 874 13.39      

Unscaled Zero Point Vibrational Energy (zpe) 8399.2 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 7760.8 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 CID/cc-pVDZ
ABC
7.61667 1.09402 0.95662

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.720 0.000
C2 0.051 -0.585 0.000
H3 -0.703 1.508 0.000
H4 -0.888 -1.156 0.000
H5 0.980 -1.163 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.30551.09042.09792.1001
C21.30552.22481.09851.0941
H31.09042.22482.67023.1571
H42.09791.09852.67021.8677
H52.10011.09413.15711.8677

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.296 C1 C2 H5 121.889
C2 C1 H3 136.253 H4 C2 H5 116.815
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability