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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: HSEh1PBE/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at HSEh1PBE/cc-pVTZ
 hartrees
Energy at 0K-78.518494
Energy at 298.15K-78.521675
HF Energy-78.518494
Nuclear repulsion energy33.508561
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 HSEh1PBE/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3158 3036 0.00 215.35 0.12 0.21
2 Ag 1704 1638 0.00 15.76 0.03 0.06
3 Ag 1381 1327 0.00 33.13 0.36 0.52
4 Au 1071 1030 0.00 0.00 0.00 0.00
5 B1u 3143 3020 15.24 0.00 0.00 0.00
6 B1u 1468 1411 11.08 0.00 0.00 0.00
7 B2g 986 948 0.00 2.12 0.75 0.86
8 B2u 3247 3120 19.81 0.00 0.00 0.00
9 B2u 828 796 0.34 0.00 0.00 0.00
10 B3g 3219 3093 0.00 124.50 0.75 0.86
11 B3g 1240 1192 0.00 0.36 0.75 0.86
12 B3u 980 942 97.33 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11211.8 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 10775.7 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 HSEh1PBE/cc-pVTZ
ABC
4.91639 1.01586 0.84190

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.661
C2 0.000 0.000 -0.661
H3 0.000 0.922 1.230
H4 0.000 -0.922 1.230
H5 0.000 -0.922 -1.230
H6 0.000 0.922 -1.230

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32241.08371.08372.10432.1043
C21.32242.10432.10431.08371.0837
H31.08372.10431.84453.07512.4605
H41.08372.10431.84452.46053.0751
H52.10431.08373.07512.46051.8445
H62.10431.08372.46053.07511.8445

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.674 C1 C2 H6 121.674
C2 C1 H3 121.674 C2 C1 H4 121.674
H3 C1 H4 116.652 H5 C2 H6 116.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.243      
2 C -0.243      
3 H 0.121      
4 H 0.121      
5 H 0.121      
6 H 0.121      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.490 0.000 0.000
y 0.000 -12.259 0.000
z 0.000 0.000 -12.196
Traceless
 xyz
x -3.262 0.000 0.000
y 0.000 1.584 0.000
z 0.000 0.000 1.678
Polar
3z2-r23.357
x2-y2-3.231
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.311 0.000 0.000
y 0.000 3.375 0.000
z 0.000 0.000 5.034


<r2> (average value of r2) Å2
<r2> 23.019
(<r2>)1/2 4.798