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/CEP-121G*

	hartrees
Energy at 0K	-43.569214
Energy at 298.15K	-43.573826
Nuclear repulsion energy	62.634708

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3093	2998	0.00
2	A_g	1498	1452	0.00
3	A_g	1344	1302	0.00
4	A_g	1050	1018	0.00
5	A_g	741	718	0.00
6	A_g	290	281	0.00
7	A_u	3177	3080	12.74
8	A_u	1140	1105	2.86
9	A_u	776	752	2.41
10	A_u	117	114	7.34
11	B_g	3154	3058	0.00
12	B_g	1292	1252	0.00
13	B_g	1009	978	0.00
14	B_u	3100	3005	25.38
15	B_u	1499	1453	5.46
16	B_u	1260	1221	50.55
17	B_u	699	678	119.17
18	B_u	208	201	11.54

Unscaled Zero Point Vibrational Energy (zpe) 12722.5 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 12333.2 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/CEP-121G*

A	B	C
0.95435	0.04849	0.04697

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.764	0.000
C2	0.000	-0.764	0.000
Cl3	-1.734	1.354	0.000
Cl4	1.734	-1.354	0.000
H5	0.478	1.168	0.894
H6	0.478	1.168	-0.894
H7	-0.478	-1.168	0.894
H8	-0.478	-1.168	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5282	1.8315	2.7370	1.0916	1.0916	2.1821	2.1821
C2	1.5282		2.7370	1.8315	2.1821	2.1821	1.0916	1.0916
Cl3	1.8315	2.7370		4.3996	2.3934	2.3934	2.9556	2.9556
Cl4	2.7370	1.8315	4.3996		2.9556	2.9556	2.3934	2.3934
H5	1.0916	2.1821	2.3934	2.9556		1.7887	2.5243	3.0937
H6	1.0916	2.1821	2.3934	2.9556	1.7887		3.0937	2.5243
H7	2.1821	1.0916	2.9556	2.3934	2.5243	3.0937		1.7887
H8	2.1821	1.0916	2.9556	2.3934	3.0937	2.5243	1.7887

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	108.777	C1	C2	H7	111.717
C1	C2	H8	111.717	C2	C1	Cl3	108.777
C2	C1	H5	111.717	C2	C1	H6	111.717
Cl3	C1	H5	107.198	Cl3	C1	H6	107.198
Cl4	C2	H7	107.198	Cl4	C2	H8	107.198
H5	C1	H6	110.018	H7	C2	H8	110.018

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.313
2	C	-0.313
3	Cl	-0.120
4	Cl	-0.120
5	H	0.216
6	H	0.216
7	H	0.216
8	H	0.216

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	-41.357	4.345	0.000
y	4.345	-38.813	0.000
z	0.000	0.000	-36.345

Traceless
	x	y	z
x	-3.779	4.345	0.000
y	4.345	0.038	0.000
z	0.000	0.000	3.740

Polar
3z²-r²	7.481
x²-y²	-2.545
xy	4.345
xz	0.000
yz	0.000

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

	x	y	z
x	9.021	-2.139	0.000
y	-2.139	6.781	0.000
z	0.000	0.000	4.962

<r²> (average value of r²) Å²

<r²>	106.246
(<r²>)^1/2	10.308

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-43.565996
Energy at 298.15K	-43.570744
HF Energy	-43.565996
Nuclear repulsion energy	63.564182

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3134	3038	1.71
2	A	3073	2979	37.72
3	A	1480	1434	0.36
4	A	1348	1306	27.88
5	A	1223	1186	1.31
6	A	1038	1006	0.54
7	A	945	916	13.08
8	A	649	629	23.31
9	A	253	245	0.77
10	A	110	107	0.95
11	B	3147	3051	13.91
12	B	3062	2969	4.70
13	B	1473	1428	11.09
14	B	1321	1281	56.06
15	B	1157	1122	1.66
16	B	892	864	20.09
17	B	673	652	32.61
18	B	399	387	9.76

Unscaled Zero Point Vibrational Energy (zpe) 12687.6 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 12299.3 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 B3LYP/CEP-121G*

A	B	C
0.32715	0.07107	0.06201

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.302	0.701	0.904
C2	-0.302	-0.701	0.904
Cl3	-0.302	1.729	-0.475
Cl4	0.302	-1.729	-0.475
H5	0.013	1.216	1.826
H6	1.391	0.669	0.828
H7	-0.013	-1.216	1.826
H8	-1.391	-0.669	0.828

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5265	1.8227	2.7936	1.0955	1.0923	2.1509	2.1793
C2	1.5265		2.7936	1.8227	2.1509	2.1793	1.0955	1.0923
Cl3	1.8227	2.7936		3.5101	2.3783	2.3852	3.7487	2.9378
Cl4	2.7936	1.8227	3.5101		3.7487	2.9378	2.3783	2.3852
H5	1.0955	2.1509	2.3783	3.7487		1.7878	2.4330	2.5540
H6	1.0923	2.1793	2.3852	2.9378	1.7878		2.5540	3.0873
H7	2.1509	1.0955	3.7487	2.3783	2.4330	2.5540		1.7878
H8	2.1793	1.0923	2.9378	2.3852	2.5540	3.0873	1.7878

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	112.745	C1	C2	H7	109.133
C1	C2	H8	111.564	C2	C1	Cl3	112.745
C2	C1	H5	109.133	C2	C1	H6	111.564
Cl3	C1	H5	106.498	Cl3	C1	H6	107.139
Cl4	C2	H7	106.498	Cl4	C2	H8	107.139
H5	C1	H6	109.603	H7	C2	H8	109.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.308
2	C	-0.308
3	Cl	-0.113
4	Cl	-0.113
5	H	0.204
6	H	0.217
7	H	0.204
8	H	0.217

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	2.905	2.905
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.233	1.225	0.000
y	1.225	-41.323	0.000
z	0.000	0.000	-33.942

Traceless
	x	y	z
x	1.399	1.225	0.000
y	1.225	-6.235	0.000
z	0.000	0.000	4.836

Polar
3z²-r²	9.672
x²-y²	5.090
xy	1.225
xz	0.000
yz	0.000

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

	x	y	z
x	5.383	-0.597	0.000
y	-0.597	7.619	0.000
z	0.000	0.000	7.098

<r²> (average value of r²) Å²

<r²>	96.452
(<r²>)^1/2	9.821

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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