CCCBDB calculation results Page

using model chemistry: BLYP/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 BLYP/TZVP

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

Geometric Data calculated at BLYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-999.011567
Energy at 298.15K	-999.016234
HF Energy	-999.011567
Nuclear repulsion energy	197.691174

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 BLYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3056	0.42
2	A	3009	3002	23.76
3	A	1434	1430	0.86
4	A	1304	1300	20.61
5	A	1186	1183	1.37
6	A	1009	1006	1.22
7	A	914	912	11.37
8	A	606	605	22.00
9	A	251	251	0.96
10	A	107	107	0.93
11	B	3079	3071	6.56
12	B	3000	2993	2.73
13	B	1431	1428	10.92
14	B	1282	1279	48.70
15	B	1123	1120	1.19
16	B	864	862	18.63
17	B	627	626	32.40
18	B	391	390	10.44

Unscaled Zero Point Vibrational Energy (zpe) 12340.8 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12310.0 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 BLYP/TZVP

A	B	C
0.32614	0.06985	0.06104

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.302	0.695	0.906
C2	-0.302	-0.695	0.906
Cl3	-0.302	1.747	-0.476
Cl4	0.302	-1.747	-0.476
H5	0.014	1.215	1.828
H6	1.392	0.667	0.825
H7	-0.014	-1.215	1.828
H8	-1.392	-0.667	0.825

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5162	1.8391	2.8060	1.0963	1.0930	2.1442	2.1757
C2	1.5162		2.8060	1.8391	2.1442	2.1757	1.0963	1.0930
Cl3	1.8391	2.8060		3.5452	2.3852	2.3930	3.7631	2.9505
Cl4	2.8060	1.8391	3.5452		3.7631	2.9505	2.3852	2.3930
H5	1.0963	2.1442	2.3852	3.7631		1.7901	2.4302	2.5547
H6	1.0930	2.1757	2.3930	2.9505	1.7901		2.5547	3.0872
H7	2.1442	1.0963	3.7631	2.3852	2.4302	2.5547		1.7901
H8	2.1757	1.0930	2.9505	2.3930	2.5547	3.0872	1.7901

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	113.153	C1	C2	H7	109.269
C1	C2	H8	111.969	C2	C1	Cl3	113.153
C2	C1	H5	109.269	C2	C1	H6	111.969
Cl3	C1	H5	105.912	Cl3	C1	H6	106.618
Cl4	C2	H7	105.912	Cl4	C2	H8	106.618
H5	C1	H6	109.700	H7	C2	H8	109.700

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.211
2	C	-0.211
3	Cl	-0.113
4	Cl	-0.113
5	H	0.157
6	H	0.167
7	H	0.157
8	H	0.167

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	2.853	2.853
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.930	1.236	0.000
y	1.236	-43.069	0.000
z	0.000	0.000	-35.701

Traceless
	x	y	z
x	1.456	1.236	0.000
y	1.236	-6.254	0.000
z	0.000	0.000	4.798

Polar
3z²-r²	9.596
x²-y²	5.140
xy	1.236
xz	0.000
yz	0.000

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

	x	y	z
x	5.541	-0.598	0.000
y	-0.598	7.953	0.000
z	0.000	0.000	7.286

<r²> (average value of r²) Å²

<r²>	171.347
(<r²>)^1/2	13.090

	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: BLYP/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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