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All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: B2PLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
1 2 no C2 1A

Conformer 1 (C2H)

Jump to S1C2
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-998.757769
Energy at 298.15K-998.762451
HF Energy-998.520758
Nuclear repulsion energy194.335239
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 B2PLYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Ag 3123 2996 0.00      
2 Ag 1504 1443 0.00      
3 Ag 1339 1285 0.00      
4 Ag 1075 1031 0.00      
5 Ag 770 739 0.00      
6 Ag 301 289 0.00      
7 Au 3202 3072 3.01      
8 Au 1147 1100 1.48      
9 Au 782 750 2.23      
10 Au 116 111 6.79      
11 Bg 3179 3050 0.00      
12 Bg 1305 1252 0.00      
13 Bg 1015 974 0.00      
14 Bu 3131 3004 14.83      
15 Bu 1507 1446 6.81      
16 Bu 1261 1210 32.39      
17 Bu 727 697 93.77      
18 Bu 214 205 9.09      

Unscaled Zero Point Vibrational Energy (zpe) 12847.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12325.9 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 B2PLYP/cc-pVTZ
ABC
0.97952 0.04990 0.04834

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.474 0.590 0.000
C2 -0.474 -0.590 0.000
Cl3 -0.474 2.114 0.000
Cl4 0.474 -2.114 0.000
H5 1.100 0.591 0.885
H6 1.100 0.591 -0.885
H7 -1.100 -0.591 0.885
H8 -1.100 -0.591 -0.885

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 H5 H6 H7 H8
C11.51331.79432.70431.08471.08472.15772.1577
C21.51332.70431.79432.15772.15771.08471.0847
Cl31.79432.70434.33312.36252.36252.91442.9144
Cl42.70431.79434.33312.91442.91442.36252.3625
H51.08472.15772.36252.91441.77052.49803.0618
H61.08472.15772.36252.91441.77053.06182.4980
H72.15771.08472.91442.36252.49803.06181.7705
H82.15771.08472.91442.36253.06182.49801.7705

picture of Ethane, 1,2-dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl4 109.398 C1 C2 H7 111.234
C1 C2 H8 111.234 C2 C1 Cl3 109.398
C2 C1 H5 111.234 C2 C1 H6 111.234
Cl3 C1 H5 107.727 Cl3 C1 H6 107.727
Cl4 C2 H7 107.727 Cl4 C2 H8 107.727
H5 C1 H6 109.392 H7 C2 H8 109.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 C -0.096      
3 Cl -0.184      
4 Cl -0.184      
5 H 0.140      
6 H 0.140      
7 H 0.140      
8 H 0.140      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.315 -1.384 0.000
y -1.384 9.802 0.000
z 0.000 0.000 5.281


<r2> (average value of r2) Å2
<r2> 201.169
(<r2>)1/2 14.183

Conformer 2 (C2)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-998.755286
Energy at 298.15K-998.760116
HF Energy-998.518009
Nuclear repulsion energy201.890516
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 B2PLYP/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3158 3030 0.63      
2 A 3104 2978 23.20      
3 A 1484 1424 0.45      
4 A 1349 1294 16.89      
5 A 1235 1185 0.73      
6 A 1058 1015 1.37      
7 A 962 923 11.09      
8 A 668 641 17.93      
9 A 261 251 0.89      
10 A 114 110 0.86      
11 B 3172 3043 4.44      
12 B 3096 2970 3.21      
13 B 1483 1423 11.38      
14 B 1327 1273 37.29      
15 B 1171 1123 0.67      
16 B 904 868 16.56      
17 B 692 664 25.69      
18 B 411 394 7.90      

Unscaled Zero Point Vibrational Energy (zpe) 12824.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12303.7 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 B2PLYP/cc-pVTZ
ABC
0.33362 0.07387 0.06428

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.297 0.693 0.895
C2 -0.297 -0.693 0.895
Cl3 -0.297 1.694 -0.471
Cl4 0.297 -1.694 -0.471
H5 0.010 1.209 1.808
H6 1.379 0.660 0.821
H7 -0.010 -1.209 1.808
H8 -1.379 -0.660 0.821

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 H5 H6 H7 H8
C11.50831.79462.75021.08711.08482.13172.1554
C21.50832.75021.79462.13172.15541.08711.0848
Cl31.79462.75023.44002.34992.35573.70142.8949
Cl42.75021.79463.44003.70142.89492.34992.3557
H51.08712.13172.34993.70141.77462.41732.5285
H61.08482.15542.35572.89491.77462.52853.0575
H72.13171.08713.70142.34992.41732.52851.7746
H82.15541.08482.89492.35572.52853.05751.7746

picture of Ethane, 1,2-dichloro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl4 112.462 C1 C2 H7 109.367
C1 C2 H8 111.399 C2 C1 Cl3 112.462
C2 C1 H5 109.367 C2 C1 H6 111.399
Cl3 C1 H5 106.676 Cl3 C1 H6 107.207
Cl4 C2 H7 106.676 Cl4 C2 H8 107.207
H5 C1 H6 109.585 H7 C2 H8 109.585
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.131      
2 C -0.131      
3 Cl -0.151      
4 Cl -0.151      
5 H 0.140      
6 H 0.142      
7 H 0.140      
8 H 0.142      


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 2.732 2.732
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.661 1.157 0.000
y 1.157 -42.438 0.000
z 0.000 0.000 -35.548
Traceless
 xyz
x 1.332 1.157 0.000
y 1.157 -5.833 0.000
z 0.000 0.000 4.501
Polar
3z2-r29.003
x2-y24.777
xy1.157
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.693 -0.514 0.000
y -0.514 7.873 0.000
z 0.000 0.000 7.267


<r2> (average value of r2) Å2
<r2> 164.115
(<r2>)1/2 12.811