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(2df,p)

	hartrees
Energy at 0K	-998.940660
Energy at 298.15K	-998.945190
Nuclear repulsion energy	191.377449

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3021	3004	0.00
2	A_g	1448	1440	0.00
3	A_g	1279	1272	0.00
4	A_g	1022	1016	0.00
5	A_g	704	700	0.00
6	A_g	284	282	0.00
7	A_u	3100	3083	4.76
8	A_u	1091	1085	1.19
9	A_u	760	756	2.30
10	A_u	113	112	6.83
11	B_g	3076	3059	0.00
12	B_g	1252	1245	0.00
13	B_g	971	966	0.00
14	B_u	3029	3013	13.68
15	B_u	1452	1444	3.20
16	B_u	1210	1203	40.09
17	B_u	666	662	108.48
18	B_u	206	204	10.02

Unscaled Zero Point Vibrational Energy (zpe) 12340.7 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12272.9 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/6-31G(2df,p)

A	B	C
0.95302	0.04837	0.04687

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.483	0.590	0.000
C2	-0.483	-0.590	0.000
Cl3	-0.483	2.149	0.000
Cl4	0.483	-2.149	0.000
H5	1.112	0.605	0.898
H6	1.112	0.605	-0.898
H7	-1.112	-0.605	0.898
H8	-1.112	-0.605	-0.898

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5255	1.8344	2.7387	1.0965	1.0965	2.1863	2.1863
C2	1.5255		2.7387	1.8344	2.1863	2.1863	1.0965	1.0965
Cl3	1.8344	2.7387		4.4050	2.3953	2.3953	2.9636	2.9636
Cl4	2.7387	1.8344	4.4050		2.9636	2.9636	2.3953	2.3953
H5	1.0965	2.1863	2.3953	2.9636		1.7963	2.5320	3.1045
H6	1.0965	2.1863	2.3953	2.9636	1.7963		3.1045	2.5320
H7	2.1863	1.0965	2.9636	2.3953	2.5320	3.1045		1.7963
H8	2.1863	1.0965	2.9636	2.3953	3.1045	2.5320	1.7963

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	108.851	C1	C2	H7	111.954
C1	C2	H8	111.954	C2	C1	Cl3	108.851
C2	C1	H5	111.954	C2	C1	H6	111.954
Cl3	C1	H5	106.914	Cl3	C1	H6	106.914
Cl4	C2	H7	106.914	Cl4	C2	H8	106.914
H5	C1	H6	109.992	H7	C2	H8	109.992

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.129
3	Cl	-0.177
4	Cl	-0.177
5	H	0.153
6	H	0.153
7	H	0.153
8	H	0.153

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	-37.036	2.056	0.000
y	2.056	-44.856	0.000
z	0.000	0.000	-37.391

Traceless
	x	y	z
x	4.087	2.056	0.000
y	2.056	-7.642	0.000
z	0.000	0.000	3.555

Polar
3z²-r²	7.110
x²-y²	7.820
xy	2.056
xz	0.000
yz	0.000

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

	x	y	z
x	6.083	-1.400	0.000
y	-1.400	9.984	0.000
z	0.000	0.000	5.276

<r²> (average value of r²) Å²

<r²>	206.384
(<r²>)^1/2	14.366

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-998.937852
Energy at 298.15K	-998.942516
HF Energy	-998.937852
Nuclear repulsion energy	198.519701

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3063	3046	0.43
2	A	3005	2988	20.79
3	A	1425	1417	0.06
4	A	1290	1282	20.17
5	A	1176	1170	1.33
6	A	1006	1000	1.40
7	A	912	907	11.92
8	A	621	618	19.37
9	A	249	248	1.17
10	A	106	105	0.92
11	B	3077	3060	5.56
12	B	2995	2979	2.46
13	B	1423	1415	7.12
14	B	1270	1263	50.22
15	B	1115	1109	0.58
16	B	862	858	17.10
17	B	643	639	30.98
18	B	391	389	9.23

Unscaled Zero Point Vibrational Energy (zpe) 12314.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12246.5 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(2df,p)

A	B	C
0.32856	0.07059	0.06172

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.699	0.901
C2	-0.303	-0.699	0.901
Cl3	-0.303	1.735	-0.473
Cl4	0.303	-1.735	-0.473
H5	0.017	1.218	1.827
H6	1.396	0.668	0.817
H7	-0.017	-1.218	1.827
H8	-1.396	-0.668	0.817

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5239	1.8246	2.7955	1.0998	1.0966	2.1535	2.1826
C2	1.5239		2.7955	1.8246	2.1535	2.1826	1.0998	1.0966
Cl3	1.8246	2.7955		3.5234	2.3793	2.3855	3.7548	2.9391
Cl4	2.7955	1.8246	3.5234		3.7548	2.9391	2.3793	2.3855
H5	1.0998	2.1535	2.3793	3.7548		1.7953	2.4372	2.5645
H6	1.0966	2.1826	2.3855	2.9391	1.7953		2.5645	3.0955
H7	2.1535	1.0998	3.7548	2.3793	2.4372	2.5645		1.7953
H8	2.1826	1.0966	2.9391	2.3855	2.5645	3.0955	1.7953

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	112.893	C1	C2	H7	109.265
C1	C2	H8	111.761	C2	C1	Cl3	112.893
C2	C1	H5	109.265	C2	C1	H6	111.761
Cl3	C1	H5	106.239	Cl3	C1	H6	106.841
Cl4	C2	H7	106.239	Cl4	C2	H8	106.841
H5	C1	H6	109.654	H7	C2	H8	109.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.133
3	Cl	-0.162
4	Cl	-0.162
5	H	0.142
6	H	0.153
7	H	0.142
8	H	0.153

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	2.771	2.771
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.240	1.239	0.000
y	1.239	-42.167	0.000
z	0.000	0.000	-35.103

Traceless
	x	y	z
x	1.395	1.239	0.000
y	1.239	-5.996	0.000
z	0.000	0.000	4.601

Polar
3z²-r²	9.201
x²-y²	4.928
xy	1.239
xz	0.000
yz	0.000

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

	x	y	z
x	5.560	-0.560	0.000
y	-0.560	7.946	0.000
z	0.000	0.000	7.027

<r²> (average value of r²) Å²

<r²>	169.450
(<r²>)^1/2	13.017

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

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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