CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-998.443683
Energy at 298.15K	-998.448412
HF Energy	-998.352660
Nuclear repulsion energy	195.703095

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 B2PLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3218	0.16
2	A	3146	3146	13.44
3	A	1527	1527	0.85
4	A	1373	1373	20.72
5	A	1247	1247	0.76
6	A	1082	1082	1.87
7	A	970	970	11.26
8	A	606	606	22.59
9	A	259	259	1.34
10	A	105	105	1.50
11	B	3230	3230	2.39
12	B	3138	3138	2.13
13	B	1528	1528	14.68
14	B	1359	1359	44.98
15	B	1181	1181	1.01
16	B	911	911	19.24
17	B	630	630	31.82
18	B	400	400	11.20

Unscaled Zero Point Vibrational Energy (zpe) 12954.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12954.3 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 B2PLYP/6-31G

A	B	C
0.31375	0.06898	0.06007

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.686	0.930
C2	-0.314	-0.686	0.930
Cl3	-0.314	1.757	-0.485
Cl4	0.314	-1.757	-0.485
H5	0.040	1.225	1.838
H6	1.396	0.652	0.820
H7	-0.040	-1.225	1.838
H8	-1.396	-0.652	0.820

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5096	1.8829	2.8239	1.0908	1.0878	2.1457	2.1743
C2	1.5096		2.8239	1.8829	2.1457	2.1743	1.0908	1.0878
Cl3	1.8829	2.8239		3.5705	2.4093	2.4186	3.7906	2.9458
Cl4	2.8239	1.8829	3.5705		3.7906	2.9458	2.4093	2.4186
H5	1.0908	2.1457	2.4093	3.7906		1.7899	2.4520	2.5735
H6	1.0878	2.1743	2.4186	2.9458	1.7899		2.5735	3.0813
H7	2.1457	1.0908	3.7906	2.4093	2.4520	2.5735		1.7899
H8	2.1743	1.0878	2.9458	2.4186	2.5735	3.0813	1.7899

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	112.226	C1	C2	H7	110.163
C1	C2	H8	112.658	C2	C1	Cl3	112.226
C2	C1	H5	110.163	C2	C1	H6	112.658
Cl3	C1	H5	105.100	Cl3	C1	H6	105.880
Cl4	C2	H7	105.100	Cl4	C2	H8	105.880
H5	C1	H6	110.486	H7	C2	H8	110.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.399
2	C	-0.399
3	Cl	-0.034
4	Cl	-0.034
5	H	0.210
6	H	0.223
7	H	0.210
8	H	0.223

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	3.512	3.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.848	1.741	0.000
y	1.741	-44.166	0.000
z	0.000	0.000	-35.789

Traceless
	x	y	z
x	2.129	1.741	0.000
y	1.741	-7.347	0.000
z	0.000	0.000	5.218

Polar
3z²-r²	10.437
x²-y²	6.318
xy	1.741
xz	0.000
yz	0.000

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

	x	y	z
x	4.185	-0.874	0.000
y	-0.874	6.506	0.000
z	0.000	0.000	6.266

<r²> (average value of r²) Å²

<r²>	173.963
(<r²>)^1/2	13.189

	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: B2PLYP/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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