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/6-31G*

	hartrees
Energy at 0K	-998.929760
Energy at 298.15K	-998.934295
HF Energy	-998.929760
Nuclear repulsion energy	190.762159

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3038	3013	0.00
2	A_g	1479	1467	0.00
3	A_g	1312	1302	0.00
4	A_g	1025	1017	0.00
5	A_g	703	697	0.00
6	A_g	283	281	0.00
7	A_u	3115	3090	8.36
8	A_u	1118	1109	1.77
9	A_u	770	764	3.20
10	A_u	117	116	7.20
11	B_g	3093	3068	0.00
12	B_g	1272	1262	0.00
13	B_g	991	983	0.00
14	B_u	3046	3021	17.48
15	B_u	1481	1469	4.31
16	B_u	1237	1227	43.32
17	B_u	660	655	113.86
18	B_u	207	206	11.26

Unscaled Zero Point Vibrational Energy (zpe) 12473.3 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 12372.2 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 BLYP/6-31G*

A	B	C
0.95082	0.04801	0.04653

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.476	0.601	0.000
C2	-0.476	-0.601	0.000
Cl3	-0.476	2.155	0.000
Cl4	0.476	-2.155	0.000
H5	1.116	0.599	0.894
H6	1.116	0.599	-0.894
H7	-1.116	-0.599	0.894
H8	-1.116	-0.599	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5345	1.8224	2.7562	1.0989	1.0989	2.1850	2.1850
C2	1.5345		2.7562	1.8224	2.1850	2.1850	1.0989	1.0989
Cl3	1.8224	2.7562		4.4138	2.3989	2.3989	2.9649	2.9649
Cl4	2.7562	1.8224	4.4138		2.9649	2.9649	2.3989	2.3989
H5	1.0989	2.1850	2.3989	2.9649		1.7877	2.5325	3.0999
H6	1.0989	2.1850	2.3989	2.9649	1.7877		3.0999	2.5325
H7	2.1850	1.0989	2.9649	2.3989	2.5325	3.0999		1.7877
H8	2.1850	1.0989	2.9649	2.3989	3.0999	2.5325	1.7877

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	110.089	C1	C2	H7	111.065
C1	C2	H8	111.065	C2	C1	Cl3	110.089
C2	C1	H5	111.065	C2	C1	H6	111.065
Cl3	C1	H5	107.823	Cl3	C1	H6	107.823
Cl4	C2	H7	107.823	Cl4	C2	H8	107.823
H5	C1	H6	108.861	H7	C2	H8	108.861

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.319
2	C	-0.319
3	Cl	-0.080
4	Cl	-0.080
5	H	0.200
6	H	0.200
7	H	0.200
8	H	0.200

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	-37.162	2.177	0.000
y	2.177	-45.343	0.000
z	0.000	0.000	-37.512

Traceless
	x	y	z
x	4.266	2.177	0.000
y	2.177	-8.006	0.000
z	0.000	0.000	3.740

Polar
3z²-r²	7.480
x²-y²	8.181
xy	2.177
xz	0.000
yz	0.000

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

	x	y	z
x	5.361	-1.593	0.000
y	-1.593	9.363	0.000
z	0.000	0.000	4.433

<r²> (average value of r²) Å²

<r²>	207.820
(<r²>)^1/2	14.416

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-998.926848
Energy at 298.15K	-998.931516
HF Energy	-998.926848
Nuclear repulsion energy	197.802115

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3075	3050	0.61
2	A	3018	2994	24.59
3	A	1458	1446	0.09
4	A	1319	1308	24.97
5	A	1202	1192	1.63
6	A	1016	1008	0.58
7	A	924	916	13.51
8	A	617	612	21.68
9	A	252	250	1.11
10	A	108	108	0.97
11	B	3089	3064	8.81
12	B	3009	2985	2.87
13	B	1454	1442	8.69
14	B	1298	1287	54.17
15	B	1139	1130	1.18
16	B	873	866	19.48
17	B	639	634	32.90
18	B	394	391	10.16

Unscaled Zero Point Vibrational Energy (zpe) 12441.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 12340.6 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 BLYP/6-31G*

A	B	C
0.32662	0.06999	0.06116

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.301	0.700	0.904
C2	-0.301	-0.700	0.904
Cl3	-0.301	1.744	-0.476
Cl4	0.301	-1.744	-0.476
H5	0.011	1.216	1.833
H6	1.396	0.671	0.828
H7	-0.011	-1.216	1.833
H8	-1.396	-0.671	0.828

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5251	1.8317	2.8069	1.1013	1.0981	2.1526	2.1838
C2	1.5251		2.8069	1.8317	2.1526	2.1838	1.1013	1.0981
Cl3	1.8317	2.8069		3.5399	2.3882	2.3947	3.7650	2.9550
Cl4	2.8069	1.8317	3.5399		3.7650	2.9550	2.3882	2.3947
H5	1.1013	2.1526	2.3882	3.7650		1.7959	2.4326	2.5594
H6	1.0981	2.1838	2.3947	2.9550	1.7959		2.5594	3.0986
H7	2.1526	1.1013	3.7650	2.3882	2.4326	2.5594		1.7959
H8	2.1838	1.0981	2.9550	2.3947	2.5594	3.0986	1.7959

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	113.164	C1	C2	H7	109.028
C1	C2	H8	111.677	C2	C1	Cl3	113.164
C2	C1	H5	109.028	C2	C1	H6	111.677
Cl3	C1	H5	106.348	Cl3	C1	H6	106.961
Cl4	C2	H7	106.348	Cl4	C2	H8	106.961
H5	C1	H6	109.480	H7	C2	H8	109.480

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.320
2	C	-0.320
3	Cl	-0.069
4	Cl	-0.069
5	H	0.188
6	H	0.201
7	H	0.188
8	H	0.201

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	2.901	2.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.355	1.271	0.000
y	1.271	-42.412	0.000
z	0.000	0.000	-35.223

Traceless
	x	y	z
x	1.462	1.271	0.000
y	1.271	-6.123	0.000
z	0.000	0.000	4.661

Polar
3z²-r²	9.322
x²-y²	5.057
xy	1.271
xz	0.000
yz	0.000

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

	x	y	z
x	4.775	-0.638	0.000
y	-0.638	7.098	0.000
z	0.000	0.000	6.472

<r²> (average value of r²) Å²

<r²>	170.769
(<r²>)^1/2	13.068

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

using model chemistry: BLYP/6-31G*

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/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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