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 B3LYP/6-31+G**

	hartrees
Energy at 0K	-999.029096
Energy at 298.15K	-999.033738
Nuclear repulsion energy	192.786308

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3111	2999	0.00
2	A_g	1498	1444	0.00
3	A_g	1349	1301	0.00
4	A_g	1062	1024	0.00
5	A_g	749	722	0.00
6	A_g	296	286	0.00
7	A_u	3192	3077	2.80
8	A_u	1150	1108	1.92
9	A_u	782	754	2.51
10	A_u	117	113	7.39
11	B_g	3170	3057	0.00
12	B_g	1299	1252	0.00
13	B_g	1017	980	0.00
14	B_u	3118	3007	14.71
15	B_u	1497	1443	7.14
16	B_u	1270	1224	44.09
17	B_u	704	678	111.98
18	B_u	213	206	10.77

Unscaled Zero Point Vibrational Energy (zpe) 12795.3 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12337.2 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 B3LYP/6-31+G**

A	B	C
0.97009	0.04903	0.04751

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.759	0.000
C2	0.000	-0.759	0.000
Cl3	-1.715	1.358	0.000
Cl4	1.715	-1.358	0.000
H5	0.481	1.161	0.892
H6	0.481	1.161	-0.892
H7	-0.481	-1.161	0.892
H8	-0.481	-1.161	-0.892

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5179	1.8164	2.7242	1.0900	1.0900	2.1707	2.1707
C2	1.5179		2.7242	1.8164	2.1707	2.1707	1.0900	1.0900
Cl3	1.8164	2.7242		4.3746	2.3785	2.3785	2.9427	2.9427
Cl4	2.7242	1.8164	4.3746		2.9427	2.9427	2.3785	2.3785
H5	1.0900	2.1707	2.3785	2.9427		1.7831	2.5132	3.0815
H6	1.0900	2.1707	2.3785	2.9427	1.7831		3.0815	2.5132
H7	2.1707	1.0900	2.9427	2.3785	2.5132	3.0815		1.7831
H8	2.1707	1.0900	2.9427	2.3785	3.0815	2.5132	1.7831

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	109.246	C1	C2	H7	111.632
C1	C2	H8	111.632	C2	C1	Cl3	109.246
C2	C1	H5	111.632	C2	C1	H6	111.632
Cl3	C1	H5	107.183	Cl3	C1	H6	107.183
Cl4	C2	H7	107.183	Cl4	C2	H8	107.183
H5	C1	H6	109.764	H7	C2	H8	109.764

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.399	-0.113
2	C	-0.399	-0.112
3	Cl	-0.022	-0.174
4	Cl	-0.022	-0.174
5	H	0.211	0.144
6	H	0.211	0.144
7	H	0.211	0.143
8	H	0.211	0.143

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	0.002	-0.001	0.000	0.002

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.445	4.617	0.000
y	4.617	-40.689	0.000
z	0.000	0.000	-38.089

Traceless
	x	y	z
x	-4.057	4.617	0.000
y	4.617	0.079	0.000
z	0.000	0.000	3.978

Polar
3z²-r²	7.956
x²-y²	-2.757
xy	4.617
xz	0.000
yz	0.000

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

	x	y	z
x	9.103	-2.025	0.000
y	-2.025	7.114	0.000
z	0.000	0.000	5.442

<r²> (average value of r²) Å²

<r²>	204.519
(<r²>)^1/2	14.301

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-999.026411
Energy at 298.15K	-999.031190
HF Energy	-999.026411
Nuclear repulsion energy	199.887625

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 B3LYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3153	3040	0.40
2	A	3094	2983	22.44
3	A	1476	1423	0.56
4	A	1350	1302	23.69
5	A	1234	1189	1.24
6	A	1050	1012	0.84
7	A	954	920	12.65
8	A	650	627	22.04
9	A	260	250	0.86
10	A	112	108	0.99
11	B	3165	3052	3.82
12	B	3086	2975	3.51
13	B	1472	1420	13.59
14	B	1327	1280	49.91
15	B	1167	1125	1.21
16	B	898	866	21.16
17	B	674	650	32.92
18	B	408	393	9.44

Unscaled Zero Point Vibrational Energy (zpe) 12763.6 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 12306.7 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 B3LYP/6-31+G**

A	B	C
0.33309	0.07157	0.06253

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.696	0.894
C2	-0.298	-0.696	0.894
Cl3	-0.298	1.724	-0.471
Cl4	0.298	-1.724	-0.471
H5	0.008	1.207	1.817
H6	1.386	0.667	0.822
H7	-0.008	-1.207	1.817
H8	-1.386	-0.667	0.822

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5151	1.8095	2.7788	1.0930	1.0906	2.1368	2.1679
C2	1.5151		2.7788	1.8095	2.1368	2.1679	1.0930	1.0906
Cl3	1.8095	2.7788		3.4990	2.3651	2.3713	3.7288	2.9278
Cl4	2.7788	1.8095	3.4990		3.7288	2.9278	2.3651	2.3713
H5	1.0930	2.1368	2.3651	3.7288		1.7825	2.4131	2.5384
H6	1.0906	2.1679	2.3713	2.9278	1.7825		2.5384	3.0760
H7	2.1368	1.0930	3.7288	2.3651	2.4131	2.5384		1.7825
H8	2.1679	1.0906	2.9278	2.3713	2.5384	3.0760	1.7825

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	113.109	C1	C2	H7	108.954
C1	C2	H8	111.568	C2	C1	Cl3	113.109
C2	C1	H5	108.954	C2	C1	H6	111.568
Cl3	C1	H5	106.522	Cl3	C1	H6	107.086
Cl4	C2	H7	106.522	Cl4	C2	H8	107.086
H5	C1	H6	109.433	H7	C2	H8	109.433

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/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	-43.365	0.000
z	0.000	0.000	-35.803

Traceless
	x	y	z
x	1.596	1.364	0.000
y	1.364	-6.469	0.000
z	0.000	0.000	4.873

Polar
3z²-r²	9.746
x²-y²	5.377
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	8.014	0.000
z	0.000	0.000	7.222

<r²> (average value of r²) Å²

<r²>	168.070
(<r²>)^1/2	12.964

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

using model chemistry: B3LYP/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: B3LYP/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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