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

using model chemistry: B2PLYP/6-31G*

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/6-31G*
 hartrees
Energy at 0K-998.588320
Energy at 298.15K-998.593029
HF Energy-998.416899
Nuclear repulsion energy193.883439
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/6-31G*
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 3152 2992 0.00      
2 Ag 1539 1461 0.00      
3 Ag 1389 1318 0.00      
4 Ag 1086 1031 0.00      
5 Ag 785 745 0.00      
6 Ag 305 289 0.00      
7 Au 3232 3068 5.29      
8 Au 1182 1122 1.86      
9 Au 797 757 2.82      
10 Au 123 117 7.51      
11 Bg 3211 3048 0.00      
12 Bg 1332 1264 0.00      
13 Bg 1046 993 0.00      
14 Bu 3159 2999 16.41      
15 Bu 1540 1462 6.74      
16 Bu 1302 1236 41.71      
17 Bu 739 701 98.57      
18 Bu 219 208 10.33      

Unscaled Zero Point Vibrational Energy (zpe) 13067.9 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12404.1 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 B2PLYP/6-31G*
ABC
0.97479 0.04966 0.04812

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.476 0.590 0.000
C2 -0.476 -0.590 0.000
Cl3 -0.476 2.120 0.000
Cl4 0.476 -2.120 0.000
H5 1.104 0.593 0.889
H6 1.104 0.593 -0.889
H7 -1.104 -0.593 0.889
H8 -1.104 -0.593 -0.889

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 H5 H6 H7 H8
C11.51641.80162.71071.08861.08862.16462.1646
C21.51642.71071.80162.16462.16461.08861.0886
Cl31.80162.71074.34592.37042.37042.92332.9233
Cl42.71071.80164.34592.92332.92332.37042.3704
H51.08862.16462.37042.92331.77842.50583.0727
H61.08862.16462.37042.92331.77843.07272.5058
H72.16461.08862.92332.37042.50583.07271.7784
H82.16461.08862.92332.37043.07272.50581.7784

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 109.261 C1 C2 H7 111.327
C1 C2 H8 111.327 C2 C1 Cl3 109.261
C2 C1 H5 111.327 C2 C1 H6 111.327
Cl3 C1 H5 107.630 Cl3 C1 H6 107.630
Cl4 C2 H7 107.630 Cl4 C2 H8 107.630
H5 C1 H6 109.526 H7 C2 H8 109.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.371      
2 C -0.371      
3 Cl -0.079      
4 Cl -0.079      
5 H 0.225      
6 H 0.225      
7 H 0.225      
8 H 0.225      


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 5.184 -1.490 0.000
y -1.490 8.477 0.000
z 0.000 0.000 4.313


<r2> (average value of r2) Å2
<r2> 202.031
(<r2>)1/2 14.214

Conformer 2 (C2)

Jump to S1C1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-998.585703
Energy at 298.15K-998.590549
HF Energy-998.414109
Nuclear repulsion energy201.253436
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/6-31G*
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 3196 3033 0.81      
2 A 3137 2977 22.36      
3 A 1521 1444 0.08      
4 A 1389 1318 25.19      
5 A 1267 1203 1.26      
6 A 1076 1021 0.52      
7 A 983 933 12.70      
8 A 678 644 20.36      
9 A 265 251 0.90      
10 A 117 111 1.01      
11 B 3207 3045 5.77      
12 B 3129 2970 3.39      
13 B 1517 1440 10.97      
14 B 1367 1298 45.09      
15 B 1200 1139 1.24      
16 B 923 876 18.81      
17 B 705 669 26.58      
18 B 417 396 8.45      

Unscaled Zero Point Vibrational Energy (zpe) 13046.2 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 12383.5 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/6-31G*
ABC
0.33394 0.07309 0.06370

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.296 0.697 0.893
C2 -0.296 -0.697 0.893
Cl3 -0.296 1.704 -0.471
Cl4 0.296 -1.704 -0.471
H5 0.006 1.206 1.814
H6 1.383 0.663 0.827
H7 -0.006 -1.206 1.814
H8 -1.383 -0.663 0.827

Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 H5 H6 H7 H8
C11.51491.79542.76111.09151.08922.13572.1621
C21.51492.76111.79542.13572.16211.09151.0892
Cl31.79542.76113.45892.35762.36343.71082.9102
Cl42.76111.79543.45893.71082.91022.35762.3634
H51.09152.13572.35763.71081.77862.41182.5293
H61.08922.16212.36342.91021.77862.52933.0675
H72.13571.09153.71082.35762.41182.52931.7786
H82.16211.08922.91022.36342.52933.06751.7786

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 112.776 C1 C2 H7 108.973
C1 C2 H8 111.200 C2 C1 Cl3 112.776
C2 C1 H5 108.973 C2 C1 H6 111.200
Cl3 C1 H5 106.968 Cl3 C1 H6 107.496
Cl4 C2 H7 106.968 Cl4 C2 H8 107.496
H5 C1 H6 109.295 H7 C2 H8 109.295
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.368      
2 C -0.368      
3 Cl -0.060      
4 Cl -0.060      
5 H 0.208      
6 H 0.220      
7 H 0.208      
8 H 0.220      


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 2.906 2.906
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.492 1.237 0.000
y 1.237 -42.525 0.000
z 0.000 0.000 -35.397
Traceless
 xyz
x 1.469 1.237 0.000
y 1.237 -6.080 0.000
z 0.000 0.000 4.611
Polar
3z2-r29.222
x2-y25.033
xy1.237
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.637 -0.611 0.000
y -0.611 6.571 0.000
z 0.000 0.000 6.242


<r2> (average value of r2) Å2
<r2> 165.265
(<r2>)1/2 12.856