CCCBDB calculation results Page

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

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/6-31+G**

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

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

	hartrees
Energy at 0K	-998.913758
Energy at 298.15K	-998.918609
HF Energy	-998.913758
Nuclear repulsion energy	202.358263

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3181	3029	0.40
2	A	3120	2971	19.36
3	A	1482	1411	0.50
4	A	1359	1294	22.51
5	A	1243	1184	1.00
6	A	1072	1021	0.86
7	A	973	927	11.42
8	A	694	661	20.97
9	A	266	253	0.67
10	A	112	107	0.95
11	B	3192	3039	2.15
12	B	3115	2966	3.71
13	B	1476	1406	14.76
14	B	1334	1270	40.09
15	B	1176	1120	1.34
16	B	909	866	20.89
17	B	718	684	25.13
18	B	416	396	7.85

Unscaled Zero Point Vibrational Energy (zpe) 12919.5 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 12301.9 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 M06-2X/6-31+G**

A	B	C
0.33143	0.07480	0.06491

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

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

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.696	0.898
C2	-0.296	-0.696	0.898
Cl3	-0.296	1.682	-0.472
Cl4	0.296	-1.682	-0.472
H5	0.003	1.213	1.814
H6	1.384	0.662	0.831
H7	-0.003	-1.213	1.814
H8	-1.384	-0.662	0.831

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5131	1.7888	2.7445	1.0920	1.0904	2.1383	2.1612
C2	1.5131		2.7445	1.7888	2.1383	2.1612	1.0920	1.0904
Cl3	1.7888	2.7445		3.4151	2.3533	2.3583	3.7002	2.8936
Cl4	2.7445	1.7888	3.4151		3.7002	2.8936	2.3533	2.3583
H5	1.0920	2.1383	2.3533	3.7002		1.7829	2.4252	2.5303
H6	1.0904	2.1612	2.3583	2.8936	1.7829		2.5303	3.0679
H7	2.1383	1.0920	3.7002	2.3533	2.4252	2.5303		1.7829
H8	2.1612	1.0904	2.8936	2.3583	2.5303	3.0679	1.7829

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	112.170	C1	C2	H7	109.267
C1	C2	H8	111.182	C2	C1	Cl3	112.170
C2	C1	H5	109.267	C2	C1	H6	111.182
Cl3	C1	H5	107.052	Cl3	C1	H6	107.498
Cl4	C2	H7	107.052	Cl4	C2	H8	107.498
H5	C1	H6	109.558	H7	C2	H8	109.558

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.424
2	C	-0.424
3	Cl	-0.012
4	Cl	-0.012
5	H	0.211
6	H	0.226
7	H	0.211
8	H	0.226

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	2.995	2.995
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.892	1.322	0.000
y	1.322	-42.952	0.000
z	0.000	0.000	-35.669

Traceless
	x	y	z
x	1.418	1.322	0.000
y	1.322	-6.172	0.000
z	0.000	0.000	4.754

Polar
3z²-r²	9.507
x²-y²	5.060
xy	1.322
xz	0.000
yz	0.000

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

	x	y	z
x	5.786	-0.563	0.000
y	-0.563	7.656	0.000
z	0.000	0.000	7.152

<r²> (average value of r²) Å²

<r²>	163.136
(<r²>)^1/2	12.772

	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/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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