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/6-31G**

	hartrees
Energy at 0K	-997.037017
Energy at 298.15K	-997.041875
Nuclear repulsion energy	194.748304

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	2959	0.00
2	A_g	1627	1469	0.00
3	A_g	1483	1339	0.00
4	A_g	1136	1025	0.00
5	A_g	837	755	0.00
6	A_g	324	292	0.00
7	A_u	3361	3033	7.00
8	A_u	1259	1136	1.05
9	A_u	835	754	1.80
10	A_u	127	115	9.30
11	B_g	3340	3014	0.00
12	B_g	1414	1276	0.00
13	B_g	1110	1002	0.00
14	B_u	3284	2964	23.48
15	B_u	1623	1465	8.36
16	B_u	1388	1252	54.98
17	B_u	779	703	140.03
18	B_u	236	213	11.44

Unscaled Zero Point Vibrational Energy (zpe) 13719.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 12382.9 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/6-31G**

A	B	C
0.98551	0.05003	0.04847

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	0.000
C2	0.000	-0.758	0.000
Cl3	-1.690	1.353	0.000
Cl4	1.690	-1.353	0.000
H5	0.480	1.152	0.881
H6	0.480	1.152	-0.881
H7	-0.480	-1.152	0.881
H8	-0.480	-1.152	-0.881

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5155	1.7916	2.7039	1.0782	1.0782	2.1574	2.1574
C2	1.5155		2.7039	1.7916	2.1574	2.1574	1.0782	1.0782
Cl3	1.7916	2.7039		4.3296	2.3506	2.3506	2.9182	2.9182
Cl4	2.7039	1.7916	4.3296		2.9182	2.9182	2.3506	2.3506
H5	1.0782	2.1574	2.3506	2.9182		1.7627	2.4959	3.0556
H6	1.0782	2.1574	2.3506	2.9182	1.7627		3.0556	2.4959
H7	2.1574	1.0782	2.9182	2.3506	2.4959	3.0556		1.7627
H8	2.1574	1.0782	2.9182	2.3506	3.0556	2.4959	1.7627

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	109.407	C1	C2	H7	111.444
C1	C2	H8	111.444	C2	C1	Cl3	109.407
C2	C1	H5	111.444	C2	C1	H6	111.444
Cl3	C1	H5	107.360	Cl3	C1	H6	107.360
Cl4	C2	H7	107.360	Cl4	C2	H8	107.360
H5	C1	H6	109.657	H7	C2	H8	109.657

Electronic energy levels

Electronic state

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

Number	Element	Mulliken	CHELPG
1	C	-0.291	0.007
2	C	-0.291	0.007
3	Cl	-0.091	-0.215
4	Cl	-0.091	-0.215
5	H	0.191	0.104
6	H	0.191	0.104
7	H	0.191	0.104
8	H	0.191	0.104

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	-43.622	5.077	0.000
y	5.077	-40.782	0.000
z	0.000	0.000	-37.840

Traceless
	x	y	z
x	-4.311	5.077	0.000
y	5.077	-0.052	0.000
z	0.000	0.000	4.362

Polar
3z²-r²	8.725
x²-y²	-2.839
xy	5.077
xz	0.000
yz	0.000

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

	x	y	z
x	7.806	-1.819	0.000
y	-1.819	5.508	0.000
z	0.000	0.000	4.255

<r²> (average value of r²) Å²

<r²>	201.011
(<r²>)^1/2	14.178

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-997.034035
Energy at 298.15K	-997.039032
HF Energy	-997.034035
Nuclear repulsion energy	201.877026

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3325	3001	1.33
2	A	3265	2947	31.34
3	A	1611	1454	0.08
4	A	1482	1337	30.61
5	A	1351	1219	0.71
6	A	1134	1023	0.60
7	A	1038	937	15.91
8	A	714	645	31.33
9	A	281	254	0.91
10	A	122	110	1.43
11	B	3336	3011	7.60
12	B	3254	2937	4.87
13	B	1605	1448	9.77
14	B	1454	1312	55.32
15	B	1276	1152	0.78
16	B	983	887	19.81
17	B	745	672	42.10
18	B	443	399	9.91

Unscaled Zero Point Vibrational Energy (zpe) 13708.2 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 12373.0 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 HF/6-31G**

A	B	C
0.34190	0.07274	0.06373

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.695	0.880
C2	-0.299	-0.695	0.880
Cl3	-0.299	1.709	-0.464
Cl4	0.299	-1.709	-0.464
H5	0.019	1.198	1.796
H6	1.374	0.662	0.804
H7	-0.019	-1.198	1.796
H8	-1.374	-0.662	0.804

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5139	1.7858	2.7540	1.0809	1.0787	2.1267	2.1557
C2	1.5139		2.7540	1.7858	2.1267	2.1557	1.0809	1.0787
Cl3	1.7858	2.7540		3.4691	2.3380	2.3459	3.6915	2.8950
Cl4	2.7540	1.7858	3.4691		3.6915	2.8950	2.3380	2.3459
H5	1.0809	2.1267	2.3380	3.6915		1.7625	2.3953	2.5262
H6	1.0787	2.1557	2.3459	2.8950	1.7625		2.5262	3.0506
H7	2.1267	1.0809	3.6915	2.3380	2.3953	2.5262		1.7625
H8	2.1557	1.0787	2.8950	2.3459	2.5262	3.0506	1.7625

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	112.896	C1	C2	H7	108.944
C1	C2	H8	111.392	C2	C1	Cl3	112.896
C2	C1	H5	108.944	C2	C1	H6	111.392
Cl3	C1	H5	106.692	Cl3	C1	H6	107.373
Cl4	C2	H7	106.692	Cl4	C2	H8	107.373
H5	C1	H6	109.395	H7	C2	H8	109.395

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.292
2	C	-0.292
3	Cl	-0.079
4	Cl	-0.079
5	H	0.179
6	H	0.191
7	H	0.179
8	H	0.191

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	3.148	3.148
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.708	1.446	0.000
y	1.446	-43.420	0.000
z	0.000	0.000	-35.681

Traceless
	x	y	z
x	1.842	1.446	0.000
y	1.446	-6.726	0.000
z	0.000	0.000	4.883

Polar
3z²-r²	9.767
x²-y²	5.712
xy	1.446
xz	0.000
yz	0.000

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

	x	y	z
x	4.590	-0.650	0.000
y	-0.650	6.405	0.000
z	0.000	0.000	6.155

<r²> (average value of r²) Å²

<r²>	165.351
(<r²>)^1/2	12.859

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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