CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G**

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-999.021579
Energy at 298.15K	-999.026367
HF Energy	-999.021579
Nuclear repulsion energy	200.061549

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 B3LYPultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3032	0.64
2	A	3096	2974	21.52
3	A	1485	1427	0.27
4	A	1354	1301	24.19
5	A	1237	1189	1.17
6	A	1050	1008	0.81
7	A	955	918	13.33
8	A	654	628	21.68
9	A	261	251	1.02
10	A	114	109	1.03
11	B	3168	3044	5.71
12	B	3088	2967	3.13
13	B	1480	1422	10.38
14	B	1329	1277	47.96
15	B	1170	1124	0.98
16	B	898	863	19.72
17	B	678	651	30.62
18	B	409	393	9.54

Unscaled Zero Point Vibrational Energy (zpe) 12790.7 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 12289.3 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 B3LYPultrafine/6-31G**

A	B	C
0.33299	0.07179	0.06269

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	0.697	0.895
C2	-0.297	-0.697	0.895
Cl3	-0.297	1.721	-0.471
Cl4	0.297	-1.721	-0.471
H5	0.008	1.207	1.817
H6	1.385	0.667	0.824
H7	-0.008	-1.207	1.817
H8	-1.385	-0.667	0.824

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5155	1.8075	2.7770	1.0929	1.0904	2.1376	2.1667
C2	1.5155		2.7770	1.8075	2.1376	2.1667	1.0929	1.0904
Cl3	1.8075	2.7770		3.4931	2.3646	2.3707	3.7272	2.9262
Cl4	2.7770	1.8075	3.4931		3.7272	2.9262	2.3646	2.3707
H5	1.0929	2.1376	2.3646	3.7272		1.7812	2.4143	2.5370
H6	1.0904	2.1667	2.3707	2.9262	1.7812		2.5370	3.0742
H7	2.1376	1.0929	3.7272	2.3646	2.4143	2.5370		1.7812
H8	2.1667	1.0904	2.9262	2.3707	2.5370	3.0742	1.7812

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	113.081	C1	C2	H7	108.996
C1	C2	H8	111.461	C2	C1	Cl3	113.081
C2	C1	H5	108.996	C2	C1	H6	111.461
Cl3	C1	H5	106.616	Cl3	C1	H6	107.179
Cl4	C2	H7	106.616	Cl4	C2	H8	107.179
H5	C1	H6	109.344	H7	C2	H8	109.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.275
2	C	-0.275
3	Cl	-0.066
4	Cl	-0.066
5	H	0.165
6	H	0.177
7	H	0.165
8	H	0.177

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	2.926	2.926
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.292	1.287	0.000
y	1.287	-42.364	0.000
z	0.000	0.000	-35.203

Traceless
	x	y	z
x	1.491	1.287	0.000
y	1.287	-6.116	0.000
z	0.000	0.000	4.625

Polar
3z²-r²	9.250
x²-y²	5.072
xy	1.287
xz	0.000
yz	0.000

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

	x	y	z
x	4.722	-0.617	0.000
y	-0.617	6.830	0.000
z	0.000	0.000	6.359

<r²> (average value of r²) Å²

<r²>	167.265
(<r²>)^1/2	12.933

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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