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 HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-998.735760
Energy at 298.15K	-998.740452
HF Energy	-998.735760
Nuclear repulsion energy	195.172620

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3107	2986	0.00
2	A_g	1487	1429	0.00
3	A_g	1331	1279	0.00
4	A_g	1085	1043	0.00
5	A_g	781	750	0.00
6	A_g	303	291	0.00
7	A_u	3185	3061	2.53
8	A_u	1141	1097	1.54
9	A_u	778	748	2.92
10	A_u	118	113	6.76
11	B_g	3161	3038	0.00
12	B_g	1295	1245	0.00
13	B_g	1009	970	0.00
14	B_u	3116	2994	14.42
15	B_u	1489	1431	8.45
16	B_u	1251	1202	27.56
17	B_u	742	713	94.84
18	B_u	213	205	9.34

Unscaled Zero Point Vibrational Energy (zpe) 12795.1 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12297.4 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 HSEh1PBE/cc-pVTZ

A	B	C
0.98348	0.05040	0.04883

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.473	0.586	0.000
C2	-0.473	-0.586	0.000
Cl3	-0.473	2.104	0.000
Cl4	0.473	-2.104	0.000
H5	1.100	0.592	0.888
H6	1.100	0.592	-0.888
H7	-1.100	-0.592	0.888
H8	-1.100	-0.592	-0.888

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5059	1.7886	2.6905	1.0871	1.0871	2.1561	2.1561
C2	1.5059		2.6905	1.7886	2.1561	2.1561	1.0871	1.0871
Cl3	1.7886	2.6905		4.3137	2.3559	2.3559	2.9070	2.9070
Cl4	2.6905	1.7886	4.3137		2.9070	2.9070	2.3559	2.3559
H5	1.0871	2.1561	2.3559	2.9070		1.7755	2.4983	3.0649
H6	1.0871	2.1561	2.3559	2.9070	1.7755		3.0649	2.4983
H7	2.1561	1.0871	2.9070	2.3559	2.4983	3.0649		1.7755
H8	2.1561	1.0871	2.9070	2.3559	3.0649	2.4983	1.7755

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	109.205	C1	C2	H7	111.490
C1	C2	H8	111.490	C2	C1	Cl3	109.205
C2	C1	H5	111.490	C2	C1	H6	111.490
Cl3	C1	H5	107.500	Cl3	C1	H6	107.500
Cl4	C2	H7	107.500	Cl4	C2	H8	107.500
H5	C1	H6	109.492	H7	C2	H8	109.492

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.112
2	C	-0.112
3	Cl	-0.162
4	Cl	-0.162
5	H	0.137
6	H	0.137
7	H	0.137
8	H	0.137

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	-37.201	1.957	0.000
y	1.957	-44.679	0.000
z	0.000	0.000	-37.444

Traceless
	x	y	z
x	3.861	1.957	0.000
y	1.957	-7.357	0.000
z	0.000	0.000	3.496

Polar
3z²-r²	6.992
x²-y²	7.478
xy	1.957
xz	0.000
yz	0.000

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

	x	y	z
x	6.342	-1.344	0.000
y	-1.344	9.816	0.000
z	0.000	0.000	5.318

<r²> (average value of r²) Å²

<r²>	199.208
(<r²>)^1/2	14.114

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-998.733450
Energy at 298.15K	-998.738281
HF Energy	-998.733450
Nuclear repulsion energy	202.716599

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3027	0.59
2	A	3095	2975	21.84
3	A	1464	1407	1.02
4	A	1338	1286	15.70
5	A	1229	1182	0.56
6	A	1060	1018	1.77
7	A	959	921	11.90
8	A	680	653	17.03
9	A	260	250	0.97
10	A	113	109	0.87
11	B	3163	3040	3.80
12	B	3088	2967	3.22
13	B	1463	1406	13.99
14	B	1313	1262	33.09
15	B	1164	1119	0.63
16	B	899	864	19.59
17	B	702	675	24.55
18	B	411	395	7.87

Unscaled Zero Point Vibrational Energy (zpe) 12775.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 12278.1 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 HSEh1PBE/cc-pVTZ

A	B	C
0.33692	0.07449	0.06484

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.692	0.889
C2	-0.294	-0.692	0.889
Cl3	-0.294	1.687	-0.468
Cl4	0.294	-1.687	-0.468
H5	0.006	1.207	1.806
H6	1.379	0.660	0.819
H7	-0.006	-1.207	1.806
H8	-1.379	-0.660	0.819

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5040	1.7832	2.7391	1.0898	1.0876	2.1295	2.1528
C2	1.5040		2.7391	1.7832	2.1295	2.1528	1.0898	1.0876
Cl3	1.7832	2.7391		3.4250	2.3435	2.3478	3.6915	2.8885
Cl4	2.7391	1.7832	3.4250		3.6915	2.8885	2.3435	2.3478
H5	1.0898	2.1295	2.3435	3.6915		1.7770	2.4133	2.5255
H6	1.0876	2.1528	2.3478	2.8885	1.7770		2.5255	3.0583
H7	2.1295	1.0898	3.6915	2.3435	2.4133	2.5255		1.7770
H8	2.1528	1.0876	2.8885	2.3478	2.5255	3.0583	1.7770

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	112.593	C1	C2	H7	109.329
C1	C2	H8	111.326	C2	C1	Cl3	112.593
C2	C1	H5	109.329	C2	C1	H6	111.326
Cl3	C1	H5	106.818	Cl3	C1	H6	107.239
Cl4	C2	H7	106.818	Cl4	C2	H8	107.239
H5	C1	H6	109.393	H7	C2	H8	109.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.114
3	Cl	-0.148
4	Cl	-0.148
5	H	0.128
6	H	0.133
7	H	0.128
8	H	0.133

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	2.731	2.731
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.359	1.158	0.000
y	1.158	-42.080	0.000
z	0.000	0.000	-35.250

Traceless
	x	y	z
x	1.306	1.158	0.000
y	1.158	-5.775	0.000
z	0.000	0.000	4.469

Polar
3z²-r²	8.938
x²-y²	4.721
xy	1.158
xz	0.000
yz	0.000

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

	x	y	z
x	5.719	-0.493	0.000
y	-0.493	7.926	0.000
z	0.000	0.000	7.265

<r²> (average value of r²) Å²

<r²>	162.769
(<r²>)^1/2	12.758

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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