CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-998.603448
Energy at 298.15K	-998.608168
HF Energy	-998.603448
Nuclear repulsion energy	200.880308

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3036	0.47
2	A	3005	2985	22.61
3	A	1413	1403	0.98
4	A	1286	1277	14.80
5	A	1181	1173	0.87
6	A	1019	1012	1.98
7	A	920	914	11.71
8	A	646	641	16.13
9	A	253	251	1.02
10	A	109	108	0.76
11	B	3072	3050	4.84
12	B	2997	2977	3.01
13	B	1412	1403	13.12
14	B	1261	1252	33.64
15	B	1120	1112	0.69
16	B	863	857	19.68
17	B	666	661	25.71
18	B	396	394	8.04

Unscaled Zero Point Vibrational Energy (zpe) 12337.5 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 12252.4 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.33230	0.07293	0.06353

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.695	0.896
C2	-0.296	-0.695	0.896
Cl3	-0.296	1.706	-0.472
Cl4	0.296	-1.706	-0.472
H5	0.005	1.213	1.819
H6	1.389	0.666	0.824
H7	-0.005	-1.213	1.819
H8	-1.389	-0.666	0.824

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5108	1.8009	2.7630	1.0982	1.0955	2.1410	2.1672
C2	1.5108		2.7630	1.8009	2.1410	2.1672	1.0982	1.0955
Cl3	1.8009	2.7630		3.4633	2.3623	2.3667	3.7220	2.9150
Cl4	2.7630	1.8009	3.4633		3.7220	2.9150	2.3623	2.3667
H5	1.0982	2.1410	2.3623	3.7220		1.7904	2.4262	2.5424
H6	1.0955	2.1672	2.3667	2.9150	1.7904		2.5424	3.0807
H7	2.1410	1.0982	3.7220	2.3623	2.4262	2.5424		1.7904
H8	2.1672	1.0955	2.9150	2.3667	2.5424	3.0807	1.7904

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	112.795	C1	C2	H7	109.273
C1	C2	H8	111.514	C2	C1	Cl3	112.795
C2	C1	H5	109.273	C2	C1	H6	111.514
Cl3	C1	H5	106.625	Cl3	C1	H6	107.066
Cl4	C2	H7	106.625	Cl4	C2	H8	107.066
H5	C1	H6	109.403	H7	C2	H8	109.403

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.113
2	C	-0.113
3	Cl	-0.140
4	Cl	-0.140
5	H	0.124
6	H	0.129
7	H	0.124
8	H	0.129

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	2.658	2.658
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.551	1.122	0.000
y	1.122	-42.165	0.000
z	0.000	0.000	-35.428

Traceless
	x	y	z
x	1.246	1.122	0.000
y	1.122	-5.676	0.000
z	0.000	0.000	4.430

Polar
3z²-r²	8.859
x²-y²	4.614
xy	1.122
xz	0.000
yz	0.000

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

	x	y	z
x	5.896	-0.495	0.000
y	-0.495	8.318	0.000
z	0.000	0.000	7.504

<r²> (average value of r²) Å²

<r²>	165.622
(<r²>)^1/2	12.869

	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: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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