CCCBDB calculation results Page

using model chemistry: B3LYP/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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-999.019008
Energy at 298.15K	-999.023653
Nuclear repulsion energy	192.884926

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 B3LYP/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/6-31G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-999.016302
Energy at 298.15K	-999.021086
HF Energy	-999.016302
Nuclear repulsion energy	200.074226

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3035	0.66
2	A	3104	2981	23.02
3	A	1499	1440	0.17
4	A	1365	1311	25.45
5	A	1247	1197	1.29
6	A	1055	1013	0.64
7	A	962	923	13.51
8	A	656	630	21.84
9	A	260	250	1.00
10	A	114	109	1.04
11	B	3174	3048	6.61
12	B	3095	2972	3.07
13	B	1495	1436	10.59
14	B	1343	1289	49.34
15	B	1180	1133	1.14
16	B	905	869	19.85
17	B	681	654	30.62
18	B	410	393	9.39

Unscaled Zero Point Vibrational Energy (zpe) 12851.5 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 12341.3 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 B3LYP/6-31G*

A	B	C
0.33258	0.07186	0.06274

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

Geometric Data calculated at B3LYP/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	1.720	-0.471
Cl4	0.297	-1.720	-0.471
H5	0.009	1.208	1.818
H6	1.386	0.666	0.826
H7	-0.009	-1.208	1.818
H8	-1.386	-0.666	0.826

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5164	1.8073	2.7767	1.0936	1.0910	2.1390	2.1675
C2	1.5164		2.7767	1.8073	2.1390	2.1675	1.0936	1.0910
Cl3	1.8073	2.7767		3.4909	2.3659	2.3719	3.7277	2.9258
Cl4	2.7767	1.8073	3.4909		3.7277	2.9258	2.3659	2.3719
H5	1.0936	2.1390	2.3659	3.7277		1.7817	2.4156	2.5379
H6	1.0910	2.1675	2.3719	2.9258	1.7817		2.5379	3.0753
H7	2.1390	1.0936	3.7277	2.3659	2.4156	2.5379		1.7817
H8	2.1675	1.0910	2.9258	2.3719	2.5379	3.0753	1.7817

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	113.031	C1	C2	H7	109.002
C1	C2	H8	111.412	C2	C1	Cl3	113.031
C2	C1	H5	109.002	C2	C1	H6	111.412
Cl3	C1	H5	106.689	Cl3	C1	H6	107.253
Cl4	C2	H7	106.689	Cl4	C2	H8	107.253
H5	C1	H6	109.294	H7	C2	H8	109.294

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.355
3	Cl	-0.064
4	Cl	-0.064
5	H	0.203
6	H	0.216
7	H	0.203
8	H	0.216

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	2.931	2.931
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.300	1.272	0.000
y	1.272	-42.386	0.000
z	0.000	0.000	-35.189

Traceless
	x	y	z
x	1.487	1.272	0.000
y	1.272	-6.142	0.000
z	0.000	0.000	4.655

Polar
3z²-r²	9.309
x²-y²	5.086
xy	1.272
xz	0.000
yz	0.000

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

	x	y	z
x	4.682	-0.620	0.000
y	-0.620	6.768	0.000
z	0.000	0.000	6.315

<r²> (average value of r²) Å²

<r²>	167.185
(<r²>)^1/2	12.930

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

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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