CCCBDB calculation results Page

using model chemistry: B2PLYP/3-21G*

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 B2PLYP/3-21G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-993.963906
Energy at 298.15K	-993.968728
HF Energy	-993.815433
Nuclear repulsion energy	200.475372

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3192	0.17
2	A	3135	3135	12.92
3	A	1543	1543	0.51
4	A	1388	1388	16.15
5	A	1274	1274	1.14
6	A	1042	1042	0.09
7	A	967	967	15.43
8	A	643	643	20.64
9	A	268	268	1.02
10	A	114	114	1.04
11	B	3206	3206	1.95
12	B	3128	3128	2.19
13	B	1549	1549	17.02
14	B	1380	1380	28.54
15	B	1222	1222	1.10
16	B	922	922	19.30
17	B	667	667	25.45
18	B	422	422	8.87

Unscaled Zero Point Vibrational Energy (zpe) 13031.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 13031.4 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 B2PLYP/3-21G*

A	B	C
0.32213	0.07370	0.06383

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.700	0.914
C2	-0.303	-0.700	0.914
Cl3	-0.303	1.694	-0.479
Cl4	0.303	-1.694	-0.479
H5	0.011	1.224	1.825
H6	1.387	0.658	0.837
H7	-0.011	-1.224	1.825
H8	-1.387	-0.658	0.837

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5251	1.8156	2.7696	1.0904	1.0879	2.1513	2.1695
C2	1.5251		2.7696	1.8156	2.1513	2.1695	1.0904	1.0879
Cl3	1.8156	2.7696		3.4408	2.3727	2.3788	3.7290	2.9050
Cl4	2.7696	1.8156	3.4408		3.7290	2.9050	2.3727	2.3788
H5	1.0904	2.1513	2.3727	3.7290		1.7861	2.4475	2.5444
H6	1.0879	2.1695	2.3788	2.9050	1.7861		2.5444	3.0708
H7	2.1513	1.0904	3.7290	2.3727	2.4475	2.5444		1.7861
H8	2.1695	1.0879	2.9050	2.3788	2.5444	3.0708	1.7861

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	111.709	C1	C2	H7	109.553
C1	C2	H8	111.144	C2	C1	Cl3	111.709
C2	C1	H5	109.553	C2	C1	H6	111.144
Cl3	C1	H5	106.801	Cl3	C1	H6	107.364
Cl4	C2	H7	106.801	Cl4	C2	H8	107.364
H5	C1	H6	110.161	H7	C2	H8	110.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	-0.467
3	Cl	-0.049
4	Cl	-0.049
5	H	0.253
6	H	0.263
7	H	0.253
8	H	0.263

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	3.032	3.032
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.767	1.304	0.000
y	1.304	-42.866	0.000
z	0.000	0.000	-35.568

Traceless
	x	y	z
x	1.450	1.304	0.000
y	1.304	-6.198	0.000
z	0.000	0.000	4.748

Polar
3z²-r²	9.496
x²-y²	5.099
xy	1.304
xz	0.000
yz	0.000

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

	x	y	z
x	4.368	-0.647	0.000
y	-0.647	6.249	0.000
z	0.000	0.000	6.063

<r²> (average value of r²) Å²

<r²>	165.417
(<r²>)^1/2	12.861

	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: B2PLYP/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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