CCCBDB calculation results Page

using model chemistry: B1B95/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 B1B95/TZVP

Rotational Constants (cm^-1) from geometry optimized at B1B95/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-999.128069
Energy at 298.15K	-999.132889
HF Energy	-999.128069
Nuclear repulsion energy	202.429335

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 B1B95/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3174	3037	0.74
2	A	3116	2982	21.13
3	A	1472	1409	1.20
4	A	1353	1295	20.54
5	A	1237	1184	1.02
6	A	1065	1019	1.34
7	A	963	921	11.13
8	A	676	647	21.23
9	A	258	247	0.82
10	A	112	107	0.94
11	B	3187	3050	4.21
12	B	3108	2974	3.23
13	B	1468	1405	13.20
14	B	1328	1270	40.90
15	B	1170	1119	1.14
16	B	901	862	20.57
17	B	697	667	25.92
18	B	408	391	8.91

Unscaled Zero Point Vibrational Energy (zpe) 12845.7 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 12292.1 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 B1B95/TZVP

A	B	C
0.33415	0.07446	0.06469

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

Geometric Data calculated at B1B95/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.691	0.895
C2	-0.294	-0.691	0.895
Cl3	-0.294	1.688	-0.471
Cl4	0.294	-1.688	-0.471
H5	0.002	1.205	1.807
H6	1.376	0.660	0.828
H7	-0.002	-1.205	1.807
H8	-1.376	-0.660	0.828

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5011	1.7903	2.7428	1.0874	1.0851	2.1244	2.1491
C2	1.5011		2.7428	1.7903	2.1244	2.1491	1.0874	1.0851
Cl3	1.7903	2.7428		3.4264	2.3477	2.3525	3.6937	2.8937
Cl4	2.7428	1.7903	3.4264		3.6937	2.8937	2.3477	2.3525
H5	1.0874	2.1244	2.3477	3.6937		1.7733	2.4096	2.5172
H6	1.0851	2.1491	2.3525	2.8937	1.7733		2.5172	3.0531
H7	2.1244	1.0874	3.6937	2.3477	2.4096	2.5172		1.7733
H8	2.1491	1.0851	2.8937	2.3525	2.5172	3.0531	1.7733

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	112.586	C1	C2	H7	109.269
C1	C2	H8	111.385	C2	C1	Cl3	112.586
C2	C1	H5	109.269	C2	C1	H6	111.385
Cl3	C1	H5	106.786	Cl3	C1	H6	107.243
Cl4	C2	H7	106.786	Cl4	C2	H8	107.243
H5	C1	H6	109.426	H7	C2	H8	109.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.220
3	Cl	-0.113
4	Cl	-0.113
5	H	0.161
6	H	0.173
7	H	0.161
8	H	0.173

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	2.885	2.885
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.342	1.215	0.000
y	1.215	-42.252	0.000
z	0.000	0.000	-35.121

Traceless
	x	y	z
x	1.344	1.215	0.000
y	1.215	-6.020	0.000
z	0.000	0.000	4.676

Polar
3z²-r²	9.351
x²-y²	4.909
xy	1.215
xz	0.000
yz	0.000

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

	x	y	z
x	5.306	-0.543	0.000
y	-0.543	7.309	0.000
z	0.000	0.000	6.922

<r²> (average value of r²) Å²

<r²>	163.055
(<r²>)^1/2	12.769

	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: B1B95/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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