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 B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-999.029099
Energy at 298.15K	-999.033741
Nuclear repulsion energy	192.805083

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3110	2994	0.00
2	A_g	1498	1442	0.00
3	A_g	1349	1298	0.00
4	A_g	1062	1022	0.00
5	A_g	749	721	0.00
6	A_g	296	285	0.00
7	A_u	3191	3072	2.78
8	A_u	1148	1105	1.92
9	A_u	782	753	2.51
10	A_u	117	113	7.40
11	B_g	3169	3051	0.00
12	B_g	1298	1250	0.00
13	B_g	1016	979	0.00
14	B_u	3117	3001	14.68
15	B_u	1497	1441	7.15
16	B_u	1269	1222	44.01
17	B_u	702	676	112.10
18	B_u	214	206	10.80

Unscaled Zero Point Vibrational Energy (zpe) 12792.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12315.3 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 B3LYPultrafine/6-31+G**

A	B	C
0.96964	0.04905	0.04753

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.478	0.589	0.000
C2	-0.478	-0.589	0.000
Cl3	-0.478	2.134	0.000
Cl4	0.478	-2.134	0.000
H5	1.105	0.599	0.892
H6	1.105	0.599	-0.892
H7	-1.105	-0.599	0.892
H8	-1.105	-0.599	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5178	1.8165	2.7235	1.0899	1.0899	2.1707	2.1707
C2	1.5178		2.7235	1.8165	2.1707	2.1707	1.0899	1.0899
Cl3	1.8165	2.7235		4.3738	2.3786	2.3786	2.9420	2.9420
Cl4	2.7235	1.8165	4.3738		2.9420	2.9420	2.3786	2.3786
H5	1.0899	2.1707	2.3786	2.9420		1.7832	2.5132	3.0816
H6	1.0899	2.1707	2.3786	2.9420	1.7832		3.0816	2.5132
H7	2.1707	1.0899	2.9420	2.3786	2.5132	3.0816		1.7832
H8	2.1707	1.0899	2.9420	2.3786	3.0816	2.5132	1.7832

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	109.206	C1	C2	H7	111.642
C1	C2	H8	111.642	C2	C1	Cl3	109.206
C2	C1	H5	111.642	C2	C1	H6	111.642
Cl3	C1	H5	107.188	Cl3	C1	H6	107.188
Cl4	C2	H7	107.188	Cl4	C2	H8	107.188
H5	C1	H6	109.773	H7	C2	H8	109.773

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.399
3	Cl	-0.022
4	Cl	-0.022
5	H	0.211
6	H	0.211
7	H	0.211
8	H	0.211

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	-37.834	2.307	0.000
y	2.307	-46.300	0.000
z	0.000	0.000	-38.088

Traceless
	x	y	z
x	4.360	2.307	0.000
y	2.307	-8.339	0.000
z	0.000	0.000	3.979

Polar
3z²-r²	7.959
x²-y²	8.466
xy	2.307
xz	0.000
yz	0.000

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

	x	y	z
x	6.334	-1.394	0.000
y	-1.394	9.881	0.000
z	0.000	0.000	5.442

<r²> (average value of r²) Å²

<r²>	204.457
(<r²>)^1/2	14.299

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31+G**

	hartrees
Energy at 0K	-999.026406
Energy at 298.15K	-999.031189
HF Energy	-999.026406
Nuclear repulsion energy	199.882680

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 B3LYPultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3034	0.40
2	A	3093	2978	22.45
3	A	1477	1422	0.58
4	A	1350	1300	23.67
5	A	1234	1188	1.26
6	A	1049	1010	0.80
7	A	954	919	12.68
8	A	650	625	22.06
9	A	261	251	0.88
10	A	112	108	0.98
11	B	3164	3046	3.82
12	B	3085	2970	3.52
13	B	1473	1418	13.52
14	B	1328	1278	49.96
15	B	1167	1124	1.20
16	B	898	864	21.12
17	B	674	649	33.00
18	B	408	393	9.50

Unscaled Zero Point Vibrational Energy (zpe) 12763.7 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12287.6 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 B3LYPultrafine/6-31+G**

A	B	C
0.33321	0.07155	0.06252

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

Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.697	0.894
C2	-0.298	-0.697	0.894
Cl3	-0.298	1.724	-0.471
Cl4	0.298	-1.724	-0.471
H5	0.008	1.206	1.817
H6	1.386	0.667	0.822
H7	-0.008	-1.206	1.817
H8	-1.386	-0.667	0.822

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5152	1.8094	2.7789	1.0930	1.0906	2.1366	2.1680
C2	1.5152		2.7789	1.8094	2.1366	2.1680	1.0930	1.0906
Cl3	1.8094	2.7789		3.4995	2.3651	2.3713	3.7286	2.9281
Cl4	2.7789	1.8094	3.4995		3.7286	2.9281	2.3651	2.3713
H5	1.0930	2.1366	2.3651	3.7286		1.7824	2.4125	2.5382
H6	1.0906	2.1680	2.3713	2.9281	1.7824		2.5382	3.0762
H7	2.1366	1.0930	3.7286	2.3651	2.4125	2.5382		1.7824
H8	2.1680	1.0906	2.9281	2.3713	2.5382	3.0762	1.7824

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	113.119	C1	C2	H7	108.935
C1	C2	H8	111.572	C2	C1	Cl3	113.119
C2	C1	H5	108.935	C2	C1	H6	111.572
Cl3	C1	H5	106.526	Cl3	C1	H6	107.092
Cl4	C2	H7	106.526	Cl4	C2	H8	107.092
H5	C1	H6	109.428	H7	C2	H8	109.428

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.377
3	Cl	-0.030
4	Cl	-0.030
5	H	0.197
6	H	0.210
7	H	0.197
8	H	0.210

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	2.994	2.994
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.987	1.364	0.000
y	1.364	-43.366	0.000
z	0.000	0.000	-35.804

Traceless
	x	y	z
x	1.598	1.364	0.000
y	1.364	-6.470	0.000
z	0.000	0.000	4.872

Polar
3z²-r²	9.744
x²-y²	5.378
xy	1.364
xz	0.000
yz	0.000

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

	x	y	z
x	5.847	-0.560	0.000
y	-0.560	8.013	0.000
z	0.000	0.000	7.221

<r²> (average value of r²) Å²

<r²>	168.094
(<r²>)^1/2	12.965

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

using model chemistry: B3LYPultrafine/6-31+G**

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: B3LYPultrafine/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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