CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-998.588678
Energy at 298.15K	-998.593533
HF Energy	-998.588678
Nuclear repulsion energy	202.109105

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3034	0.58
2	A	3124	2978	20.17
3	A	1497	1426	0.57
4	A	1373	1309	23.53
5	A	1259	1200	1.08
6	A	1075	1025	0.93
7	A	977	931	14.00
8	A	688	656	19.40
9	A	264	251	0.93
10	A	118	112	0.99
11	B	3196	3046	4.13
12	B	3117	2970	3.33
13	B	1492	1422	14.11
14	B	1346	1283	39.20
15	B	1191	1135	1.32
16	B	914	871	23.12
17	B	713	679	25.39
18	B	417	397	8.38

Unscaled Zero Point Vibrational Energy (zpe) 12971.5 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 12363.1 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/6-31G**

A	B	C
0.33627	0.07386	0.06433

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.696	0.889
C2	-0.293	-0.696	0.889
Cl3	-0.293	1.695	-0.469
Cl4	0.293	-1.695	-0.469
H5	-0.000	1.205	1.812
H6	1.382	0.665	0.829
H7	0.000	-1.205	1.812
H8	-1.382	-0.665	0.829

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5103	1.7846	2.7497	1.0938	1.0917	2.1331	2.1594
C2	1.5103		2.7497	1.7846	2.1331	2.1594	1.0938	1.0917
Cl3	1.7846	2.7497		3.4398	2.3516	2.3563	3.7008	2.9056
Cl4	2.7497	1.7846	3.4398		3.7008	2.9056	2.3516	2.3563
H5	1.0938	2.1331	2.3516	3.7008		1.7801	2.4091	2.5244
H6	1.0917	2.1594	2.3563	2.9056	1.7801		2.5244	3.0683
H7	2.1331	1.0938	3.7008	2.3516	2.4091	2.5244		1.7801
H8	2.1594	1.0917	2.9056	2.3563	2.5244	3.0683	1.7801

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	112.866	C1	C2	H7	108.944
C1	C2	H8	111.159	C2	C1	Cl3	112.866
C2	C1	H5	108.944	C2	C1	H6	111.159
Cl3	C1	H5	107.108	Cl3	C1	H6	107.556
Cl4	C2	H7	107.108	Cl4	C2	H8	107.556
H5	C1	H6	109.071	H7	C2	H8	109.071

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.434
2	C	-0.434
3	Cl	-0.042
4	Cl	-0.042
5	H	0.232
6	H	0.244
7	H	0.232
8	H	0.244

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	2.914	2.914
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.223	1.230	0.000
y	1.230	-42.185	0.000
z	0.000	0.000	-35.100

Traceless
	x	y	z
x	1.419	1.230	0.000
y	1.230	-6.023	0.000
z	0.000	0.000	4.604

Polar
3z²-r²	9.209
x²-y²	4.961
xy	1.230
xz	0.000
yz	0.000

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

	x	y	z
x	4.664	-0.583	0.000
y	-0.583	6.631	0.000
z	0.000	0.000	6.255

<r²> (average value of r²) Å²

<r²>	163.774
(<r²>)^1/2	12.797

	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/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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