CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-998.934880
Energy at 298.15K	-998.939405
Nuclear repulsion energy	190.797575

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3036	3013	0.00
2	A_g	1466	1455	0.00
3	A_g	1299	1289	0.00
4	A_g	1023	1015	0.00
5	A_g	701	695	0.00
6	A_g	283	281	0.00
7	A_u	3117	3093	7.42
8	A_u	1107	1099	1.53
9	A_u	763	757	3.13
10	A_u	114	113	7.16
11	B_g	3095	3071	0.00
12	B_g	1262	1253	0.00
13	B_g	981	973	0.00
14	B_u	3044	3021	16.63
15	B_u	1467	1455	4.18
16	B_u	1224	1214	41.06
17	B_u	659	654	112.90
18	B_u	205	203	11.20

Unscaled Zero Point Vibrational Energy (zpe) 12421.6 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12326.0 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 BLYP/6-31G**

A	B	C
0.95350	0.04800	0.04652

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.763	0.000
C2	0.000	-0.763	0.000
Cl3	-1.741	1.363	0.000
Cl4	1.741	-1.363	0.000
H5	0.479	1.172	0.898
H6	0.479	1.172	-0.898
H7	-0.479	-1.172	0.898
H8	-0.479	-1.172	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5265	1.8414	2.7482	1.0966	1.0966	2.1863	2.1863
C2	1.5265		2.7482	1.8414	2.1863	2.1863	1.0966	1.0966
Cl3	1.8414	2.7482		4.4224	2.4021	2.4021	2.9709	2.9709
Cl4	2.7482	1.8414	4.4224		2.9709	2.9709	2.4021	2.4021
H5	1.0966	2.1863	2.4021	2.9709		1.7959	2.5317	3.1040
H6	1.0966	2.1863	2.4021	2.9709	1.7959		3.1040	2.5317
H7	2.1863	1.0966	2.9709	2.4021	2.5317	3.1040		1.7959
H8	2.1863	1.0966	2.9709	2.4021	3.1040	2.5317	1.7959

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	109.016	C1	C2	H7	111.878
C1	C2	H8	111.878	C2	C1	Cl3	109.016
C2	C1	H5	111.878	C2	C1	H6	111.878
Cl3	C1	H5	106.937	Cl3	C1	H6	106.937
Cl4	C2	H7	106.937	Cl4	C2	H8	106.937
H5	C1	H6	109.946	H7	C2	H8	109.946

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.244
2	C	-0.244
3	Cl	-0.083
4	Cl	-0.083
5	H	0.164
6	H	0.164
7	H	0.164
8	H	0.164

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
	x	y	z
x	-42.573	4.431	0.000
y	4.431	-39.890	0.000
z	0.000	0.000	-37.523

Traceless
	x	y	z
x	-3.866	4.431	0.000
y	4.431	0.158	0.000
z	0.000	0.000	3.708

Polar
3z²-r²	7.417
x²-y²	-2.682
xy	4.431
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	207.843
(<r²>)^1/2	14.417

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-998.932099
Energy at 298.15K	-998.936766
HF Energy	-998.932099
Nuclear repulsion energy	197.790705

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3076	3052	0.62
2	A	3016	2992	22.81
3	A	1443	1432	0.15
4	A	1307	1297	23.83
5	A	1192	1183	1.49
6	A	1011	1003	0.80
7	A	918	911	13.24
8	A	615	611	21.48
9	A	251	249	1.12
10	A	108	107	0.97
11	B	3089	3065	7.67
12	B	3007	2984	2.92
13	B	1439	1428	8.38
14	B	1284	1274	52.94
15	B	1129	1120	1.00
16	B	866	859	19.28
17	B	637	632	32.91
18	B	393	390	10.24

Unscaled Zero Point Vibrational Energy (zpe) 12389.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12294.3 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 BLYP/6-31G**

A	B	C
0.32698	0.06992	0.06112

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.700	0.904
C2	-0.301	-0.700	0.904
Cl3	-0.301	1.745	-0.475
Cl4	0.301	-1.745	-0.475
H5	0.011	1.216	1.831
H6	1.395	0.671	0.827
H7	-0.011	-1.216	1.831
H8	-1.395	-0.671	0.827

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5240	1.8321	2.8072	1.1002	1.0972	2.1511	2.1828
C2	1.5240		2.8072	1.8321	2.1511	2.1828	1.1002	1.0972
Cl3	1.8321	2.8072		3.5420	2.3866	2.3932	3.7644	2.9553
Cl4	2.8072	1.8321	3.5420		3.7644	2.9553	2.3866	2.3932
H5	1.1002	2.1511	2.3866	3.7644		1.7948	2.4317	2.5584
H6	1.0972	2.1828	2.3932	2.9553	1.7948		2.5584	3.0968
H7	2.1511	1.1002	3.7644	2.3866	2.4317	2.5584		1.7948
H8	2.1828	1.0972	2.9553	2.3932	2.5584	3.0968	1.7948

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	113.212	C1	C2	H7	109.042
C1	C2	H8	111.728	C2	C1	Cl3	113.212
C2	C1	H5	109.042	C2	C1	H6	111.728
Cl3	C1	H5	106.261	Cl3	C1	H6	106.874
Cl4	C2	H7	106.261	Cl4	C2	H8	106.874
H5	C1	H6	109.534	H7	C2	H8	109.534

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.244
2	C	-0.244
3	Cl	-0.071
4	Cl	-0.071
5	H	0.151
6	H	0.164
7	H	0.151
8	H	0.164

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	2.893	2.893
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.355	1.286	0.000
y	1.286	-42.388	0.000
z	0.000	0.000	-35.244

Traceless
	x	y	z
x	1.461	1.286	0.000
y	1.286	-6.089	0.000
z	0.000	0.000	4.628

Polar
3z²-r²	9.256
x²-y²	5.034
xy	1.286
xz	0.000
yz	0.000

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

	x	y	z
x	4.813	-0.635	0.000
y	-0.635	7.160	0.000
z	0.000	0.000	6.514

<r²> (average value of r²) Å²

<r²>	170.852
(<r²>)^1/2	13.071

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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: BLYP/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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