CCCBDB calculation results Page

using model chemistry: PBE1PBE/cc-pVTZ

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 PBE1PBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-998.691731
Energy at 298.15K	-998.696563
HF Energy	-998.691731
Nuclear repulsion energy	202.778814

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 PBE1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3027	0.54
2	A	3095	2974	21.45
3	A	1463	1406	1.04
4	A	1338	1286	15.61
5	A	1229	1181	0.55
6	A	1061	1019	1.82
7	A	959	922	11.87
8	A	683	656	16.67
9	A	260	250	0.97
10	A	113	109	0.86
11	B	3163	3040	3.60
12	B	3087	2967	3.19
13	B	1461	1404	14.09
14	B	1312	1261	32.73
15	B	1164	1118	0.63
16	B	900	865	19.80
17	B	705	677	23.95
18	B	411	395	7.75

Unscaled Zero Point Vibrational Energy (zpe) 12776.0 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 12277.7 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 PBE1PBE/cc-pVTZ

A	B	C
0.33741	0.07450	0.06487

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.692	0.888
C2	-0.294	-0.692	0.888
Cl3	-0.294	1.687	-0.468
Cl4	0.294	-1.687	-0.468
H5	0.007	1.207	1.805
H6	1.380	0.660	0.817
H7	-0.007	-1.207	1.805
H8	-1.380	-0.660	0.817

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5043	1.7819	2.7382	1.0902	1.0880	2.1299	2.1531
C2	1.5043		2.7382	1.7819	2.1299	2.1531	1.0902	1.0880
Cl3	1.7819	2.7382		3.4245	2.3428	2.3471	3.6907	2.8873
Cl4	2.7382	1.7819	3.4245		3.6907	2.8873	2.3428	2.3471
H5	1.0902	2.1299	2.3428	3.6907		1.7777	2.4131	2.5262
H6	1.0880	2.1531	2.3471	2.8873	1.7777		2.5262	3.0589
H7	2.1299	1.0902	3.6907	2.3428	2.4131	2.5262		1.7777
H8	2.1531	1.0880	2.8873	2.3471	2.5262	3.0589	1.7777

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	112.593	C1	C2	H7	109.316
C1	C2	H8	111.311	C2	C1	Cl3	112.593
C2	C1	H5	109.316	C2	C1	H6	111.311
Cl3	C1	H5	106.827	Cl3	C1	H6	107.254
Cl4	C2	H7	106.827	Cl4	C2	H8	107.254
H5	C1	H6	109.396	H7	C2	H8	109.396

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.119
3	Cl	-0.147
4	Cl	-0.147
5	H	0.130
6	H	0.136
7	H	0.130
8	H	0.136

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	2.727	2.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.332	1.157	0.000
y	1.157	-42.054	0.000
z	0.000	0.000	-35.230

Traceless
	x	y	z
x	1.310	1.157	0.000
y	1.157	-5.773	0.000
z	0.000	0.000	4.463

Polar
3z²-r²	8.926
x²-y²	4.722
xy	1.157
xz	0.000
yz	0.000

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

	x	y	z
x	5.719	-0.493	0.000
y	-0.493	7.915	0.000
z	0.000	0.000	7.256

<r²> (average value of r²) Å²

<r²>	162.685
(<r²>)^1/2	12.755

	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: PBE1PBE/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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