CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVTZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2H

¹A_g

¹A

Conformer 1 (C2H)

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Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-999.039955
Energy at 298.15K	-999.044474
Nuclear repulsion energy	191.345784

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3024	3015	0.00
2	A_g	1455	1450	0.00
3	A_g	1279	1275	0.00
4	A_g	1019	1016	0.00
5	A_g	691	689	0.00
6	A_g	281	280	0.00
7	A_u	3098	3089	4.63
8	A_u	1096	1093	1.45
9	A_u	761	759	2.53
10	A_u	110	109	6.59
11	B_g	3074	3065	0.00
12	B_g	1257	1253	0.00
13	B_g	971	968	0.00
14	B_u	3034	3025	14.65
15	B_u	1459	1454	5.29
16	B_u	1212	1208	30.47
17	B_u	650	648	105.13
18	B_u	204	203	9.91

Unscaled Zero Point Vibrational Energy (zpe) 12336.7 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 12299.7 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 BLYP/cc-pVTZ

A	B	C
0.96120	0.04825	0.04677

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.760	0.000
C2	0.000	-0.760	0.000
Cl3	-1.739	1.357	0.000
Cl4	1.739	-1.357	0.000
H5	0.472	1.169	0.895
H6	0.472	1.169	-0.895
H7	-0.472	-1.169	0.895
H8	-0.472	-1.169	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5191	1.8385	2.7392	1.0911	1.0911	2.1777	2.1777
C2	1.5191		2.7392	1.8385	2.1777	2.1777	1.0911	1.0911
Cl3	1.8385	2.7392		4.4112	2.3921	2.3921	2.9642	2.9642
Cl4	2.7392	1.8385	4.4112		2.9642	2.9642	2.3921	2.3921
H5	1.0911	2.1777	2.3921	2.9642		1.7891	2.5213	3.0916
H6	1.0911	2.1777	2.3921	2.9642	1.7891		3.0916	2.5213
H7	2.1777	1.0911	2.9642	2.3921	2.5213	3.0916		1.7891
H8	2.1777	1.0911	2.9642	2.3921	3.0916	2.5213	1.7891

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	108.962	C1	C2	H7	112.044
C1	C2	H8	112.044	C2	C1	Cl3	108.962
C2	C1	H5	112.044	C2	C1	H6	112.044
Cl3	C1	H5	106.676	Cl3	C1	H6	106.676
Cl4	C2	H7	106.676	Cl4	C2	H8	106.676
H5	C1	H6	110.144	H7	C2	H8	110.144

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.095
2	C	-0.095
3	Cl	-0.165
4	Cl	-0.165
5	H	0.130
6	H	0.130
7	H	0.130
8	H	0.130

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	-42.724	4.133	0.000
y	4.133	-40.256	0.000
z	0.000	0.000	-37.924

Traceless
	x	y	z
x	-3.635	4.133	0.000
y	4.133	0.068	0.000
z	0.000	0.000	3.567

Polar
3z²-r²	7.133
x²-y²	-2.468
xy	4.133
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>	207.050
(<r²>)^1/2	14.389

Conformer 2 (C2)

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

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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