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 HF/6-311G**

	hartrees
Energy at 0K	-997.101668
Energy at 298.15K	-997.106526
Nuclear repulsion energy	194.553671

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	2965	0.00
2	A_g	1617	1470	0.00
3	A_g	1478	1343	0.00
4	A_g	1134	1030	0.00
5	A_g	827	751	0.00
6	A_g	322	292	0.00
7	A_u	3344	3038	8.23
8	A_u	1254	1139	2.69
9	A_u	833	757	2.45
10	A_u	127	115	9.09
11	B_g	3321	3017	0.00
12	B_g	1410	1281	0.00
13	B_g	1106	1004	0.00
14	B_u	3269	2970	24.00
15	B_u	1612	1465	5.84
16	B_u	1383	1256	64.25
17	B_u	769	699	147.82
18	B_u	233	212	11.37

Unscaled Zero Point Vibrational Energy (zpe) 13651.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12402.2 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 HF/6-311G**

A	B	C
0.98573	0.04991	0.04836

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

Geometric Data calculated at HF/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.590	0.000
C2	-0.474	-0.590	0.000
Cl3	-0.474	2.115	0.000
Cl4	0.474	-2.115	0.000
H5	1.093	0.601	0.882
H6	1.093	0.601	-0.882
H7	-1.093	-0.601	0.882
H8	-1.093	-0.601	-0.882

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5137	1.7958	2.7051	1.0776	1.0776	2.1566	2.1566
C2	1.5137		2.7051	1.7958	2.1566	2.1566	1.0776	1.0776
Cl3	1.7958	2.7051		4.3351	2.3507	2.3507	2.9218	2.9218
Cl4	2.7051	1.7958	4.3351		2.9218	2.9218	2.3507	2.3507
H5	1.0776	2.1566	2.3507	2.9218		1.7648	2.4936	3.0550
H6	1.0776	2.1566	2.3507	2.9218	1.7648		3.0550	2.4936
H7	2.1566	1.0776	2.9218	2.3507	2.4936	3.0550		1.7648
H8	2.1566	1.0776	2.9218	2.3507	3.0550	2.4936	1.7648

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	109.347	C1	C2	H7	111.547
C1	C2	H8	111.547	C2	C1	Cl3	109.347
C2	C1	H5	111.547	C2	C1	H6	111.547
Cl3	C1	H5	107.130	Cl3	C1	H6	107.130
Cl4	C2	H7	107.130	Cl4	C2	H8	107.130
H5	C1	H6	109.941	H7	C2	H8	109.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.196
3	Cl	-0.141
4	Cl	-0.141
5	H	0.168
6	H	0.168
7	H	0.168
8	H	0.168

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	-38.031	2.499	0.000
y	2.499	-47.547	0.000
z	0.000	0.000	-38.313

Traceless
	x	y	z
x	4.899	2.499	0.000
y	2.499	-9.375	0.000
z	0.000	0.000	4.476

Polar
3z²-r²	8.952
x²-y²	9.516
xy	2.499
xz	0.000
yz	0.000

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

	x	y	z
x	5.325	-1.689	0.000
y	-1.689	8.802	0.000
z	0.000	0.000	4.151

<r²> (average value of r²) Å²

<r²>	201.739
(<r²>)^1/2	14.203

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-997.098817
Energy at 298.15K	-997.103819
HF Energy	-997.098817
Nuclear repulsion energy	201.802679

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 HF/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3307	3005	1.77
2	A	3252	2954	33.86
3	A	1601	1455	0.25
4	A	1479	1343	29.77
5	A	1345	1222	1.49
6	A	1131	1028	0.32
7	A	1034	939	15.85
8	A	708	643	33.21
9	A	280	255	0.99
10	A	123	112	1.27
11	B	3320	3016	9.27
12	B	3240	2944	4.88
13	B	1593	1448	7.67
14	B	1449	1316	59.08
15	B	1270	1154	2.29
16	B	977	888	22.74
17	B	736	669	46.04
18	B	439	399	9.66

Unscaled Zero Point Vibrational Energy (zpe) 13642.7 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 12394.4 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 HF/6-311G**

A	B	C
0.34012	0.07287	0.06376

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

Geometric Data calculated at HF/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.694	0.884
C2	-0.299	-0.694	0.884
Cl3	-0.299	1.707	-0.465
Cl4	0.299	-1.707	-0.465
H5	0.018	1.200	1.796
H6	1.374	0.662	0.804
H7	-0.018	-1.200	1.796
H8	-1.374	-0.662	0.804

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5119	1.7897	2.7541	1.0804	1.0781	2.1262	2.1550
C2	1.5119		2.7541	1.7897	2.1262	2.1550	1.0804	1.0781
Cl3	1.7897	2.7541		3.4660	2.3386	2.3457	3.6936	2.8940
Cl4	2.7541	1.7897	3.4660		3.6936	2.8940	2.3386	2.3457
H5	1.0804	2.1262	2.3386	3.6936		1.7646	2.4005	2.5272
H6	1.0781	2.1550	2.3457	2.8940	1.7646		2.5272	3.0498
H7	2.1262	1.0804	3.6936	2.3386	2.4005	2.5272		1.7646
H8	2.1550	1.0781	2.8940	2.3457	2.5272	3.0498	1.7646

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	112.783	C1	C2	H7	109.073
C1	C2	H8	111.521	C2	C1	Cl3	112.783
C2	C1	H5	109.073	C2	C1	H6	111.521
Cl3	C1	H5	106.505	Cl3	C1	H6	107.131
Cl4	C2	H7	106.505	Cl4	C2	H8	107.131
H5	C1	H6	109.674	H7	C2	H8	109.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.196
2	C	-0.196
3	Cl	-0.126
4	Cl	-0.126
5	H	0.152
6	H	0.169
7	H	0.152
8	H	0.169

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	3.210	3.210
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.187	1.452	0.000
y	1.452	-44.110	0.000
z	0.000	0.000	-36.048

Traceless
	x	y	z
x	1.892	1.452	0.000
y	1.452	-6.992	0.000
z	0.000	0.000	5.100

Polar
3z²-r²	10.201
x²-y²	5.923
xy	1.452
xz	0.000
yz	0.000

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

	x	y	z
x	4.631	-0.682	0.000
y	-0.682	6.692	0.000
z	0.000	0.000	6.432

<r²> (average value of r²) Å²

<r²>	165.609
(<r²>)^1/2	12.869

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

using model chemistry: HF/6-311G**

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: HF/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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