CCCBDB calculation results Page

using model chemistry: B2PLYP/TZVP

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/TZVP

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

Geometric Data calculated at B2PLYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-998.682181
Energy at 298.15K	-998.687026
HF Energy	-998.490833
Nuclear repulsion energy	200.999376

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3031	0.83
2	A	3117	2975	23.62
3	A	1489	1421	0.63
4	A	1371	1309	22.56
5	A	1245	1188	1.22
6	A	1066	1017	0.92
7	A	969	925	10.26
8	A	666	636	21.19
9	A	266	254	0.78
10	A	117	112	0.97
11	B	3188	3043	5.17
12	B	3109	2967	3.41
13	B	1484	1416	11.04
14	B	1349	1287	46.66
15	B	1178	1124	1.21
16	B	910	869	17.21
17	B	691	659	26.74
18	B	413	395	8.79

Unscaled Zero Point Vibrational Energy (zpe) 12901.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 12313.2 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/TZVP

A	B	C
0.33234	0.07294	0.06353

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.692	0.897
C2	-0.298	-0.692	0.897
Cl3	-0.298	1.706	-0.472
Cl4	0.298	-1.706	-0.472
H5	0.009	1.205	1.812
H6	1.380	0.659	0.824
H7	-0.009	-1.205	1.812
H8	-1.380	-0.659	0.824

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5073	1.8045	2.7618	1.0878	1.0854	2.1284	2.1554
C2	1.5073		2.7618	1.8045	2.1284	2.1554	1.0878	1.0854
Cl3	1.8045	2.7618		3.4643	2.3583	2.3644	3.7113	2.9056
Cl4	2.7618	1.8045	3.4643		3.7113	2.9056	2.3583	2.3644
H5	1.0878	2.1284	2.3583	3.7113		1.7765	2.4095	2.5255
H6	1.0854	2.1554	2.3644	2.9056	1.7765		2.5255	3.0584
H7	2.1284	1.0878	3.7113	2.3583	2.4095	2.5255		1.7765
H8	2.1554	1.0854	2.9056	2.3644	2.5255	3.0584	1.7765

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	112.699	C1	C2	H7	109.133
C1	C2	H8	111.433	C2	C1	Cl3	112.699
C2	C1	H5	109.133	C2	C1	H6	111.433
Cl3	C1	H5	106.604	Cl3	C1	H6	107.164
Cl4	C2	H7	106.604	Cl4	C2	H8	107.164
H5	C1	H6	109.662	H7	C2	H8	109.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	-0.175
3	Cl	-0.121
4	Cl	-0.121
5	H	0.143
6	H	0.152
7	H	0.143
8	H	0.152

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	2.854	2.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.801	1.209	0.000
y	1.209	-42.834	0.000
z	0.000	0.000	-35.616

Traceless
	x	y	z
x	1.425	1.209	0.000
y	1.209	-6.126	0.000
z	0.000	0.000	4.701

Polar
3z²-r²	9.402
x²-y²	5.033
xy	1.209
xz	0.000
yz	0.000

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

	x	y	z
x	5.297	-0.574	0.000
y	-0.574	7.309	0.000
z	0.000	0.000	6.937

<r²> (average value of r²) Å²

<r²>	165.755
(<r²>)^1/2	12.875

	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/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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