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)

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Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-999.103242
Energy at 298.15K
HF Energy	-999.103242
Nuclear repulsion energy	193.123503

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 B97D3/daug-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_g	3046	3046	0.00	192.98	0.03	0.06
2	A_g	1461	1461	0.00	7.01	0.75	0.86
3	A_g	1295	1295	0.00	13.47	0.35	0.52
4	A_g	1039	1039	0.00	3.86	0.58	0.74
5	A_g	710	710	0.00	64.30	0.23	0.38
6	A_g	289	289	0.00	6.06	0.21	0.34
7	A_u	3125	3125	3.86	0.00	0.00	0.00
8	A_u	1113	1113	1.10	0.00	0.00	0.00
9	A_u	766	766	2.17	0.00	0.00	0.00
10	A_u	114	114	6.52	0.00	0.00	0.00
11	B_g	3101	3101	0.00	88.09	0.75	0.86
12	B_g	1268	1268	0.00	2.76	0.75	0.86
13	B_g	986	986	0.00	1.07	0.75	0.86
14	B_u	3055	3055	16.08	0.00	0.00	0.00
15	B_u	1464	1464	5.82	0.00	0.00	0.00
16	B_u	1225	1225	30.66	0.00	0.00	0.00
17	B_u	668	668	111.01	0.00	0.00	0.00
18	B_u	210	210	9.62	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12467.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12467.5 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 B97D3/daug-cc-pVTZ

A	B	C
0.96786	0.04930	0.04776

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.479	0.586	0.000
C2	-0.479	-0.586	0.000
Cl3	-0.479	2.128	0.000
Cl4	0.479	-2.128	0.000
H5	1.104	0.597	0.893
H6	1.104	0.597	-0.893
H7	-1.104	-0.597	0.893
H8	-1.104	-0.597	-0.893

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5136	1.8163	2.7138	1.0895	1.0895	2.1684	2.1684
C2	1.5136		2.7138	1.8163	2.1684	2.1684	1.0895	1.0895
Cl3	1.8163	2.7138		4.3631	2.3767	2.3767	2.9349	2.9349
Cl4	2.7138	1.8163	4.3631		2.9349	2.9349	2.3767	2.3767
H5	1.0895	2.1684	2.3767	2.9349		1.7854	2.5099	3.0801
H6	1.0895	2.1684	2.3767	2.9349	1.7854		3.0801	2.5099
H7	2.1684	1.0895	2.9349	2.3767	2.5099	3.0801		1.7854
H8	2.1684	1.0895	2.9349	2.3767	3.0801	2.5099	1.7854

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	108.835	C1	C2	H7	111.786
C1	C2	H8	111.786	C2	C1	Cl3	108.835
C2	C1	H5	111.786	C2	C1	H6	111.786
Cl3	C1	H5	107.081	Cl3	C1	H6	107.081
Cl4	C2	H7	107.081	Cl4	C2	H8	107.081
H5	C1	H6	110.039	H7	C2	H8	110.039

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.429
2	C	0.429
3	Cl	-0.896
4	Cl	-0.896
5	H	0.233
6	H	0.233
7	H	0.233
8	H	0.233

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

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

	x	y	z
x	7.828	-1.192	0.000
y	-1.192	11.546	0.000
z	0.000	0.000	6.999

<r²> (average value of r²) Å²

<r²>	203.206
(<r²>)^1/2	14.255

Conformer 2 (C2)

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Energy calculated at B97D3/daug-cc-pVTZ

	hartrees
Energy at 0K	-999.100981
Energy at 298.15K
HF Energy	-999.100981
Nuclear repulsion energy	200.464978

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 B97D3/daug-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	3083	3083	0.54	93.84	0.74	0.85
2	A	3028	3028	26.70	269.26	0.02	0.03
3	A	1439	1439	0.58	2.63	0.75	0.86
4	A	1306	1306	14.74	1.94	0.35	0.52
5	A	1198	1198	0.49	6.01	0.60	0.75
6	A	1020	1020	1.44	0.67	0.69	0.82
7	A	925	925	11.66	3.64	0.20	0.33
8	A	624	624	19.32	19.25	0.04	0.08
9	A	258	258	1.13	1.34	0.20	0.33
10	A	112	112	0.80	1.06	0.67	0.80
11	B	3097	3097	5.71	23.55	0.75	0.86
12	B	3019	3019	3.39	39.23	0.75	0.86
13	B	1438	1438	10.90	8.62	0.75	0.86
14	B	1283	1283	40.37	0.99	0.75	0.86
15	B	1137	1137	0.47	1.39	0.75	0.86
16	B	874	874	17.82	1.09	0.75	0.86
17	B	644	644	32.43	6.09	0.75	0.86
18	B	402	402	9.45	1.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12442.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12442.8 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 B97D3/daug-cc-pVTZ

A	B	C
0.33197	0.07241	0.06315

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

Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.694	0.897
C2	-0.299	-0.694	0.897
Cl3	-0.299	1.713	-0.471
Cl4	0.299	-1.713	-0.471
H5	0.011	1.211	1.816
H6	1.386	0.664	0.818
H7	-0.011	-1.211	1.816
H8	-1.386	-0.664	0.818

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5108	1.8078	2.7682	1.0931	1.0903	2.1370	2.1652
C2	1.5108		2.7682	1.8078	2.1370	2.1652	1.0931	1.0903
Cl3	1.8078	2.7682		3.4772	2.3620	2.3672	3.7230	2.9142
Cl4	2.7682	1.8078	3.4772		3.7230	2.9142	2.3620	2.3672
H5	1.0931	2.1370	2.3620	3.7230		1.7849	2.4215	2.5414
H6	1.0903	2.1652	2.3672	2.9142	1.7849		2.5414	3.0735
H7	2.1370	1.0931	3.7230	2.3620	2.4215	2.5414		1.7849
H8	2.1652	1.0903	2.9142	2.3672	2.5414	3.0735	1.7849

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	112.747	C1	C2	H7	109.261
C1	C2	H8	111.679	C2	C1	Cl3	112.747
C2	C1	H5	109.261	C2	C1	H6	111.679
Cl3	C1	H5	106.403	Cl3	C1	H6	106.909
Cl4	C2	H7	106.403	Cl4	C2	H8	106.909
H5	C1	H6	109.671	H7	C2	H8	109.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.515
2	C	0.515
3	Cl	-0.910
4	Cl	-0.910
5	H	0.235
6	H	0.160
7	H	0.235
8	H	0.160

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	2.727	2.727
CHELPG
AIM
ESP

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	7.300	-0.451	0.000
y	-0.451	9.691	0.000
z	0.000	0.000	8.536

<r²> (average value of r²) Å²

<r²>	166.491
(<r²>)^1/2	12.903

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

using model chemistry: B97D3/daug-cc-pVTZ

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: B97D3/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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