CCCBDB calculation results Page

using model chemistry: B2PLYP/6-31+G**

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/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-998.604263
Energy at 298.15K	-998.609104
HF Energy	-998.422960
Nuclear repulsion energy	201.216034

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3191	3039	0.64
2	A	3130	2981	23.48
3	A	1498	1427	0.25
4	A	1375	1310	24.58
5	A	1253	1194	1.26
6	A	1070	1019	0.66
7	A	977	931	11.46
8	A	673	641	20.61
9	A	263	251	0.73
10	A	116	110	0.93
11	B	3203	3050	3.94
12	B	3122	2974	3.96
13	B	1493	1422	12.97
14	B	1355	1290	47.43
15	B	1185	1129	1.37
16	B	915	872	19.48
17	B	699	666	28.17
18	B	414	395	8.38

Unscaled Zero Point Vibrational Energy (zpe) 12967.0 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 12349.7 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/6-31+G**

A	B	C
0.33346	0.07309	0.06366

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.697	0.894
C2	-0.295	-0.697	0.894
Cl3	-0.295	1.704	-0.471
Cl4	0.295	-1.704	-0.471
H5	-0.000	1.204	1.813
H6	1.381	0.666	0.831
H7	0.000	-1.204	1.813
H8	-1.381	-0.666	0.831

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5136	1.7967	2.7624	1.0902	1.0882	2.1322	2.1612
C2	1.5136		2.7624	1.7967	2.1322	2.1612	1.0902	1.0882
Cl3	1.7967	2.7624		3.4592	2.3568	2.3627	3.7103	2.9145
Cl4	2.7624	1.7967	3.4592		3.7103	2.9145	2.3568	2.3627
H5	1.0902	2.1322	2.3568	3.7103		1.7780	2.4090	2.5240
H6	1.0882	2.1612	2.3627	2.9145	1.7780		2.5240	3.0664
H7	2.1322	1.0902	3.7103	2.3568	2.4090	2.5240		1.7780
H8	2.1612	1.0882	2.9145	2.3627	2.5240	3.0664	1.7780

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	112.849	C1	C2	H7	108.857
C1	C2	H8	111.289	C2	C1	Cl3	112.849
C2	C1	H5	108.857	C2	C1	H6	111.289
Cl3	C1	H5	106.889	Cl3	C1	H6	107.414
Cl4	C2	H7	106.889	Cl4	C2	H8	107.414
H5	C1	H6	109.410	H7	C2	H8	109.410

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	C	-0.361
3	Cl	-0.033
4	Cl	-0.033
5	H	0.190
6	H	0.203
7	H	0.190
8	H	0.203

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	2.940	2.940
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.116	1.294	0.000
y	1.294	-43.321	0.000
z	0.000	0.000	-35.930

Traceless
	x	y	z
x	1.510	1.294	0.000
y	1.294	-6.298	0.000
z	0.000	0.000	4.788

Polar
3z²-r²	9.576
x²-y²	5.205
xy	1.294
xz	0.000
yz	0.000

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

	x	y	z
x	5.740	-0.544	0.000
y	-0.544	7.732	0.000
z	0.000	0.000	7.093

<r²> (average value of r²) Å²

<r²>	165.730
(<r²>)^1/2	12.874

	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/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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