CCCBDB calculation results Page

using model chemistry: wB97X-D/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-998.961041
Energy at 298.15K	-998.965770
HF Energy	-998.961041
Nuclear repulsion energy

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 wB97X-D/6-31G*

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-998.958679
Energy at 298.15K	-998.963514
HF Energy	-998.958679
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3028	1.17
2	A	3132	2971	20.78
3	A	1504	1426	0.55
4	A	1378	1307	23.57
5	A	1270	1205	0.61
6	A	1071	1016	0.89
7	A	976	926	13.88
8	A	686	651	19.31
9	A	263	250	0.90
10	A	112	106	1.19
11	B	3203	3038	4.48
12	B	3125	2964	3.82
13	B	1500	1423	13.61
14	B	1360	1290	40.16
15	B	1195	1133	1.36
16	B	915	868	21.63
17	B	711	674	25.74
18	B	417	396	8.28

Unscaled Zero Point Vibrational Energy (zpe) 13005.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 12335.2 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 wB97X-D/6-31G*

A	B	C
0.33595	0.07291	0.06364

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	0.697	0.888
C2	-0.297	-0.697	0.888
Cl3	-0.297	1.708	-0.468
Cl4	0.297	-1.708	-0.468
H5	0.012	1.203	1.814
H6	1.385	0.660	0.818
H7	-0.012	-1.203	1.814
H8	-1.385	-0.660	0.818

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5157	1.7925	2.7611	1.0929	1.0910	2.1366	2.1625
C2	1.5157		2.7611	1.7925	2.1366	2.1625	1.0929	1.0910
Cl3	1.7925	2.7611		3.4663	2.3577	2.3618	3.7099	2.9060
Cl4	2.7611	1.7925	3.4663		3.7099	2.9060	2.3577	2.3618
H5	1.0929	2.1366	2.3577	3.7099		1.7813	2.4067	2.5332
H6	1.0910	2.1625	2.3618	2.9060	1.7813		2.5332	3.0685
H7	2.1366	1.0929	3.7099	2.3577	2.4067	2.5332		1.7813
H8	2.1625	1.0910	2.9060	2.3618	2.5332	3.0685	1.7813

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	112.888	C1	C2	H7	108.898
C1	C2	H8	111.059	C2	C1	Cl3	112.888
C2	C1	H5	108.898	C2	C1	H6	111.059
Cl3	C1	H5	107.091	Cl3	C1	H6	107.476
Cl4	C2	H7	107.091	Cl4	C2	H8	107.476
H5	C1	H6	109.305	H7	C2	H8	109.305

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.404
2	C	-0.404
3	Cl	-0.056
4	Cl	-0.056
5	H	0.225
6	H	0.236
7	H	0.225
8	H	0.236

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	2.980	2.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.143	1.291	0.000
y	1.291	-42.307	0.000
z	0.000	0.000	-35.020

Traceless
	x	y	z
x	1.521	1.291	0.000
y	1.291	-6.226	0.000
z	0.000	0.000	4.705

Polar
3z²-r²	9.411
x²-y²	5.165
xy	1.291
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.672	-0.604	0.000
y	-0.604	6.586	0.000
z	0.000	0.000	6.245

<r²> (average value of r²) Å²

<r²>	165.183
(<r²>)^1/2	12.852

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: wB97X-D/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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