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 BLYP/6-311G*

	hartrees
Energy at 0K	-999.011342
Energy at 298.15K	-999.015867
Nuclear repulsion energy	190.797951

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3029	3021	0.00
2	A_g	1464	1461	0.00
3	A_g	1307	1304	0.00
4	A_g	1023	1021	0.00
5	A_g	692	690	0.00
6	A_g	281	280	0.00
7	A_u	3106	3099	9.20
8	A_u	1124	1121	4.43
9	A_u	767	765	4.60
10	A_u	114	113	7.17
11	B_g	3082	3075	0.00
12	B_g	1275	1271	0.00
13	B_g	989	986	0.00
14	B_u	3038	3030	20.29
15	B_u	1467	1463	5.70
16	B_u	1240	1237	41.90
17	B_u	648	646	118.88
18	B_u	204	203	11.02

Unscaled Zero Point Vibrational Energy (zpe) 12424.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12392.9 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 BLYP/6-311G*

A	B	C
0.95682	0.04796	0.04649

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.761	0.000
C2	0.000	-0.761	0.000
Cl3	-1.744	1.361	0.000
Cl4	1.744	-1.361	0.000
H5	0.473	1.172	0.897
H6	0.473	1.172	-0.897
H7	-0.473	-1.172	0.897
H8	-0.473	-1.172	-0.897

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5223	1.8442	2.7469	1.0938	1.0938	2.1831	2.1831
C2	1.5223		2.7469	1.8442	2.1831	2.1831	1.0938	1.0938
Cl3	1.8442	2.7469		4.4245	2.3986	2.3986	2.9729	2.9729
Cl4	2.7469	1.8442	4.4245		2.9729	2.9729	2.3986	2.3986
H5	1.0938	2.1831	2.3986	2.9729		1.7931	2.5282	3.0995
H6	1.0938	2.1831	2.3986	2.9729	1.7931		3.0995	2.5282
H7	2.1831	1.0938	2.9729	2.3986	2.5282	3.0995		1.7931
H8	2.1831	1.0938	2.9729	2.3986	3.0995	2.5282	1.7931

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	108.989	C1	C2	H7	112.080
C1	C2	H8	112.080	C2	C1	Cl3	108.989
C2	C1	H5	112.080	C2	C1	H6	112.080
Cl3	C1	H5	106.647	Cl3	C1	H6	106.647
Cl4	C2	H7	106.647	Cl4	C2	H8	106.647
H5	C1	H6	110.096	H7	C2	H8	110.096

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.449
2	C	-0.449
3	Cl	-0.087
4	Cl	-0.087
5	H	0.268
6	H	0.268
7	H	0.268
8	H	0.268

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	-43.845	4.584	0.000
y	4.584	-41.272	0.000
z	0.000	0.000	-38.615

Traceless
	x	y	z
x	-3.902	4.584	0.000
y	4.584	-0.041	0.000
z	0.000	0.000	3.943

Polar
3z²-r²	7.887
x²-y²	-2.574
xy	4.584
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	208.717
(<r²>)^1/2	14.447

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-999.008554
Energy at 298.15K	-999.013224
HF Energy	-999.008554
Nuclear repulsion energy	197.969087

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3062	3054	0.79
2	A	3008	3001	28.99
3	A	1443	1439	0.90
4	A	1317	1314	21.98
5	A	1203	1200	2.42
6	A	1014	1011	0.31
7	A	920	918	14.83
8	A	608	607	22.55
9	A	251	251	1.08
10	A	108	108	0.87
11	B	3076	3069	10.34
12	B	2999	2991	3.59
13	B	1439	1436	10.54
14	B	1297	1293	47.34
15	B	1142	1139	2.96
16	B	871	869	24.67
17	B	629	628	36.53
18	B	393	392	9.50

Unscaled Zero Point Vibrational Energy (zpe) 12389.8 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12358.8 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 BLYP/6-311G*

A	B	C
0.32601	0.07022	0.06131

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.698	0.906
C2	-0.301	-0.698	0.906
Cl3	-0.301	1.741	-0.476
Cl4	0.301	-1.741	-0.476
H5	0.013	1.218	1.829
H6	1.393	0.672	0.827
H7	-0.013	-1.218	1.829
H8	-1.393	-0.672	0.827

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5197	1.8342	2.8034	1.0978	1.0946	2.1491	2.1799
C2	1.5197		2.8034	1.8342	2.1491	2.1799	1.0978	1.0946
Cl3	1.8342	2.8034		3.5343	2.3843	2.3902	3.7620	2.9516
Cl4	2.8034	1.8342	3.5343		3.7620	2.9516	2.3843	2.3902
H5	1.0978	2.1491	2.3843	3.7620		1.7908	2.4361	2.5593
H6	1.0946	2.1799	2.3902	2.9516	1.7908		2.5593	3.0928
H7	2.1491	1.0978	3.7620	2.3843	2.4361	2.5593		1.7908
H8	2.1799	1.0946	2.9516	2.3902	2.5593	3.0928	1.7908

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	113.076	C1	C2	H7	109.318
C1	C2	H8	111.960	C2	C1	Cl3	113.076
C2	C1	H5	109.318	C2	C1	H6	111.960
Cl3	C1	H5	106.082	Cl3	C1	H6	106.652
Cl4	C2	H7	106.082	Cl4	C2	H8	106.652
H5	C1	H6	109.535	H7	C2	H8	109.535

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.447
2	C	-0.447
3	Cl	-0.075
4	Cl	-0.075
5	H	0.253
6	H	0.269
7	H	0.253
8	H	0.269

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	2.970	2.970
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.486	1.258	0.000
y	1.258	-43.888	0.000
z	0.000	0.000	-36.216

Traceless
	x	y	z
x	1.566	1.258	0.000
y	1.258	-6.537	0.000
z	0.000	0.000	4.971

Polar
3z²-r²	9.943
x²-y²	5.402
xy	1.258
xz	0.000
yz	0.000

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

	x	y	z
x	4.969	-0.679	0.000
y	-0.679	7.597	0.000
z	0.000	0.000	6.960

<r²> (average value of r²) Å²

<r²>	171.166
(<r²>)^1/2	13.083

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

using model chemistry: BLYP/6-311G*

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: BLYP/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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