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	-998.910693
Energy at 298.15K	-998.915546
HF Energy	-998.910693
Nuclear repulsion energy	202.464163

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	3185	3027	0.53
2	A	3124	2969	17.96
3	A	1489	1415	0.26
4	A	1362	1294	23.07
5	A	1246	1184	0.95
6	A	1072	1019	0.92
7	A	974	925	12.23
8	A	697	662	20.58
9	A	267	253	0.79
10	A	113	107	0.99
11	B	3196	3038	2.97
12	B	3119	2964	3.28
13	B	1484	1410	11.97
14	B	1334	1268	38.46
15	B	1179	1120	1.19
16	B	910	865	20.22
17	B	721	685	23.70
18	B	416	396	7.85

Unscaled Zero Point Vibrational Energy (zpe) 12943.3 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 12301.3 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
0.33120	0.07496	0.06502

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	0.296	0.696	0.898
C2	-0.296	-0.696	0.898
Cl3	-0.296	1.680	-0.473
Cl4	0.296	-1.680	-0.473
H5	0.003	1.214	1.814
H6	1.383	0.661	0.832
H7	-0.003	-1.214	1.814
H8	-1.383	-0.661	0.832

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5133	1.7879	2.7433	1.0918	1.0901	2.1391	2.1603
C2	1.5133		2.7433	1.7879	2.1391	2.1603	1.0918	1.0901
Cl3	1.7879	2.7433		3.4111	2.3530	2.3579	3.6996	2.8924
Cl4	2.7433	1.7879	3.4111		3.6996	2.8924	2.3530	2.3579
H5	1.0918	2.1391	2.3530	3.6996		1.7819	2.4270	2.5299
H6	1.0901	2.1603	2.3579	2.8924	1.7819		2.5299	3.0665
H7	2.1391	1.0918	3.6996	2.3530	2.4270	2.5299		1.7819
H8	2.1603	1.0901	2.8924	2.3579	2.5299	3.0665	1.7819

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	112.139	C1	C2	H7	109.330
C1	C2	H8	111.119	C2	C1	Cl3	112.139
C2	C1	H5	109.330	C2	C1	H6	111.119
Cl3	C1	H5	107.099	Cl3	C1	H6	107.537
Cl4	C2	H7	107.099	Cl4	C2	H8	107.537
H5	C1	H6	109.504	H7	C2	H8	109.504

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.328
2	C	-0.328
3	Cl	-0.052
4	Cl	-0.052
5	H	0.185
6	H	0.195
7	H	0.185
8	H	0.195

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	2.938	2.938
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.370	1.254	0.000
y	1.254	-42.274	0.000
z	0.000	0.000	-35.245

Traceless
	x	y	z
x	1.389	1.254	0.000
y	1.254	-5.966	0.000
z	0.000	0.000	4.577

Polar
3z²-r²	9.153
x²-y²	4.904
xy	1.254
xz	0.000
yz	0.000

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

	x	y	z
x	4.788	-0.620	0.000
y	-0.620	6.654	0.000
z	0.000	0.000	6.433

<r²> (average value of r²) Å²

<r²>	162.589
(<r²>)^1/2	12.751

	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-)