CCCBDB calculation results Page

using model chemistry: B3LYPultrafine/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYPultrafine/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-311G*

	hartrees
Energy at 0K	-999.091256
Energy at 298.15K	-999.096049
HF Energy	-999.091256
Nuclear repulsion energy	200.218883

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3037	1.04
2	A	3089	2985	28.21
3	A	1485	1435	0.99
4	A	1363	1317	22.76
5	A	1247	1205	2.14
6	A	1053	1017	0.31
7	A	957	925	14.65
8	A	647	625	22.90
9	A	262	253	1.02
10	A	115	111	0.91
11	B	3157	3050	8.63
12	B	3080	2977	3.96
13	B	1480	1431	11.53
14	B	1341	1296	44.96
15	B	1182	1142	2.91
16	B	903	872	24.70
17	B	670	647	34.25
18	B	408	395	8.84

Unscaled Zero Point Vibrational Energy (zpe) 12790.8 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 12359.8 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/6-311G*

A	B	C
0.33227	0.07204	0.06287

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

Geometric Data calculated at B3LYPultrafine/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.694	0.896
C2	-0.298	-0.694	0.896
Cl3	-0.298	1.718	-0.471
Cl4	0.298	-1.718	-0.471
H5	0.012	1.209	1.814
H6	1.384	0.666	0.822
H7	-0.012	-1.209	1.814
H8	-1.384	-0.666	0.822

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5113	1.8098	2.7728	1.0907	1.0881	2.1359	2.1645
C2	1.5113		2.7728	1.8098	2.1359	2.1645	1.0907	1.0881
Cl3	1.8098	2.7728		3.4869	2.3623	2.3680	3.7248	2.9209
Cl4	2.7728	1.8098	3.4869		3.7248	2.9209	2.3623	2.3680
H5	1.0907	2.1359	2.3623	3.7248		1.7779	2.4185	2.5399
H6	1.0881	2.1645	2.3680	2.9209	1.7779		2.5399	3.0711
H7	2.1359	1.0907	3.7248	2.3623	2.4185	2.5399		1.7779
H8	2.1645	1.0881	2.9209	2.3680	2.5399	3.0711	1.7779

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	112.911	C1	C2	H7	109.281
C1	C2	H8	111.722	C2	C1	Cl3	112.911
C2	C1	H5	109.281	C2	C1	H6	111.722
Cl3	C1	H5	106.418	Cl3	C1	H6	106.949
Cl4	C2	H7	106.418	Cl4	C2	H8	106.949
H5	C1	H6	109.372	H7	C2	H8	109.372

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.467
2	C	-0.467
3	Cl	-0.074
4	Cl	-0.074
5	H	0.263
6	H	0.278
7	H	0.263
8	H	0.278

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	2.993	2.993
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-38.257	1.266	0.000
y	1.266	-43.683	0.000
z	0.000	0.000	-36.030

Traceless
	x	y	z
x	1.600	1.266	0.000
y	1.266	-6.539	0.000
z	0.000	0.000	4.940

Polar
3z²-r²	9.879
x²-y²	5.426
xy	1.266
xz	0.000
yz	0.000

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

	x	y	z
x	4.833	-0.660	0.000
y	-0.660	7.199	0.000
z	0.000	0.000	6.736

<r²> (average value of r²) Å²

<r²>	167.537
(<r²>)^1/2	12.944

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

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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