CCCBDB calculation results Page

using model chemistry: M06-2X/6-31G

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

¹A

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/6-31G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-998.850879
Energy at 298.15K	-998.855673
HF Energy	-998.850879
Nuclear repulsion energy	198.498340

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 M06-2X/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3220	0.06
2	A	3154	3154	8.53
3	A	1517	1517	1.59
4	A	1371	1371	17.95
5	A	1253	1253	0.27
6	A	1097	1097	1.92
7	A	979	979	10.88
8	A	639	639	23.04
9	A	266	266	1.18
10	A	110	110	1.43
11	B	3232	3232	0.59
12	B	3148	3148	1.60
13	B	1516	1516	19.07
14	B	1357	1357	32.29
15	B	1182	1182	1.04
16	B	912	912	20.13
17	B	662	662	29.14
18	B	408	408	10.21

Unscaled Zero Point Vibrational Energy (zpe) 13011.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13011.3 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 M06-2X/6-31G

A	B	C
0.31222	0.07258	0.06265

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.687	0.935
C2	-0.308	-0.687	0.935
Cl3	-0.308	1.709	-0.487
Cl4	0.308	-1.709	-0.487
H5	0.025	1.229	1.836
H6	1.391	0.651	0.839
H7	-0.025	-1.229	1.836
H8	-1.391	-0.651	0.839

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5053	1.8567	2.7857	1.0900	1.0879	2.1435	2.1651
C2	1.5053		2.7857	1.8567	2.1435	2.1651	1.0900	1.0879
Cl3	1.8567	2.7857		3.4729	2.3959	2.4016	3.7567	2.9157
Cl4	2.7857	1.8567	3.4729		3.7567	2.9157	2.3959	2.4016
H5	1.0900	2.1435	2.3959	3.7567		1.7881	2.4592	2.5564
H6	1.0879	2.1651	2.4016	2.9157	1.7881		2.5564	3.0724
H7	2.1435	1.0900	3.7567	2.3959	2.4592	2.5564		1.7881
H8	2.1651	1.0879	2.9157	2.4016	2.5564	3.0724	1.7881

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	111.481	C1	C2	H7	110.339
C1	C2	H8	112.211	C2	C1	Cl3	111.481
C2	C1	H5	110.339	C2	C1	H6	112.211
Cl3	C1	H5	105.837	Cl3	C1	H6	106.343
Cl4	C2	H7	105.837	Cl4	C2	H8	106.343
H5	C1	H6	110.377	H7	C2	H8	110.377

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.457
2	C	-0.457
3	Cl	-0.011
4	Cl	-0.011
5	H	0.228
6	H	0.239
7	H	0.228
8	H	0.239

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	3.543	3.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.599	1.715	0.000
y	1.715	-43.602	0.000
z	0.000	0.000	-35.536

Traceless
	x	y	z
x	1.969	1.715	0.000
y	1.715	-7.034	0.000
z	0.000	0.000	5.065

Polar
3z²-r²	10.130
x²-y²	6.002
xy	1.715
xz	0.000
yz	0.000

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

	x	y	z
x	4.231	-0.815	0.000
y	-0.815	6.304	0.000
z	0.000	0.000	6.302

<r²> (average value of r²) Å²

<r²>	168.072
(<r²>)^1/2	12.964

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCH2Cl (Ethane, 1,2-dichloro-)

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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