CCCBDB calculation results Page

using model chemistry: HSEh1PBE/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

Vibrational Frequencies calculated at HSEh1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-998.634720
Energy at 298.15K	-998.639561
HF Energy	-998.634720
Nuclear repulsion energy	202.038317

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3032	0.65
2	A	3115	2973	19.83
3	A	1480	1412	0.70
4	A	1360	1298	22.63
5	A	1248	1191	1.01
6	A	1069	1020	1.11
7	A	969	925	13.65
8	A	684	653	19.62
9	A	264	252	0.96
10	A	117	112	0.99
11	B	3190	3044	3.95
12	B	3108	2966	3.46
13	B	1475	1408	13.61
14	B	1331	1270	38.68
15	B	1179	1125	1.15
16	B	907	865	22.72
17	B	708	675	25.81
18	B	416	397	8.63

Unscaled Zero Point Vibrational Energy (zpe) 12897.0 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12307.7 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/6-31G**

A	B	C
0.33608	0.07379	0.06427

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.695	0.890
C2	-0.293	-0.695	0.890
Cl3	-0.293	1.696	-0.469
Cl4	0.293	-1.696	-0.469
H5	-0.000	1.205	1.811
H6	1.382	0.665	0.828
H7	0.000	-1.205	1.811
H8	-1.382	-0.665	0.828

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5092	1.7862	2.7504	1.0931	1.0910	2.1321	2.1586
C2	1.5092		2.7504	1.7862	2.1321	2.1586	1.0931	1.0910
Cl3	1.7862	2.7504		3.4418	2.3514	2.3560	3.7014	2.9059
Cl4	2.7504	1.7862	3.4418		3.7014	2.9059	2.3514	2.3560
H5	1.0931	2.1321	2.3514	3.7014		1.7797	2.4093	2.5242
H6	1.0910	2.1586	2.3560	2.9059	1.7797		2.5242	3.0671
H7	2.1321	1.0931	3.7014	2.3514	2.4093	2.5242		1.7797
H8	2.1586	1.0910	2.9059	2.3560	2.5242	3.0671	1.7797

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	112.882	C1	C2	H7	108.981
C1	C2	H8	111.212	C2	C1	Cl3	112.882
C2	C1	H5	108.981	C2	C1	H6	111.212
Cl3	C1	H5	107.023	Cl3	C1	H6	107.464
Cl4	C2	H7	107.023	Cl4	C2	H8	107.464
H5	C1	H6	109.137	H7	C2	H8	109.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	C	-0.348
3	Cl	-0.047
4	Cl	-0.047
5	H	0.192
6	H	0.203
7	H	0.192
8	H	0.203

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	2.908	2.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.216	1.242	0.000
y	1.242	-42.150	0.000
z	0.000	0.000	-35.111

Traceless
	x	y	z
x	1.414	1.242	0.000
y	1.242	-5.986	0.000
z	0.000	0.000	4.572

Polar
3z²-r²	9.144
x²-y²	4.933
xy	1.242
xz	0.000
yz	0.000

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

	x	y	z
x	4.711	-0.581	0.000
y	-0.581	6.703	0.000
z	0.000	0.000	6.313

<r²> (average value of r²) Å²

<r²>	163.884
(<r²>)^1/2	12.802

	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/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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