CCCBDB calculation results Page

using model chemistry: LSDA/cc-pVDZ

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 LSDA/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at LSDA/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at LSDA/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at LSDA/cc-pVDZ

	hartrees
Energy at 0K	-996.312562
Energy at 298.15K	-996.317327
HF Energy	-996.312562
Nuclear repulsion energy	203.556546

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 LSDA/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3066	3033	0.20
2	A	3005	2972	14.96
3	A	1366	1351	3.91
4	A	1266	1252	17.72
5	A	1174	1162	0.98
6	A	1041	1029	1.98
7	A	920	910	11.03
8	A	683	675	15.81
9	A	259	256	0.94
10	A	117	116	0.60
11	B	3079	3045	1.07
12	B	2999	2966	2.84
13	B	1360	1345	18.42
14	B	1226	1213	25.91
15	B	1097	1085	0.93
16	B	857	847	24.18
17	B	694	686	18.47
18	B	404	400	8.22

Unscaled Zero Point Vibrational Energy (zpe) 12306.3 cm^-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 12170.9 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 LSDA/cc-pVDZ

A	B	C
0.32871	0.07689	0.06629

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

Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.288	0.690	0.902
C2	-0.288	-0.690	0.902
Cl3	-0.288	1.658	-0.476
Cl4	0.288	-1.658	-0.476
H5	-0.017	1.220	1.829
H6	1.395	0.662	0.848
H7	0.017	-1.220	1.829
H8	-1.395	-0.662	0.848

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.4955	1.7798	2.7226	1.1102	1.1087	2.1404	2.1593
C2	1.4955		2.7226	1.7798	2.1404	2.1593	1.1102	1.1087
Cl3	1.7798	2.7226		3.3654	2.3618	2.3617	3.6998	2.8914
Cl4	2.7226	1.7798	3.3654		3.6998	2.8914	2.3618	2.3617
H5	1.1102	2.1404	2.3618	3.6998		1.8071	2.4405	2.5305
H6	1.1087	2.1593	2.3617	2.8914	1.8071		2.5305	3.0879
H7	2.1404	1.1102	3.6998	2.3618	2.4405	2.5305		1.8071
H8	2.1593	1.1087	2.8914	2.3617	2.5305	3.0879	1.8071

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	112.167	C1	C2	H7	109.576
C1	C2	H8	111.156	C2	C1	Cl3	112.167
C2	C1	H5	109.576	C2	C1	H6	111.156
Cl3	C1	H5	107.342	Cl3	C1	H6	107.408
Cl4	C2	H7	107.342	Cl4	C2	H8	107.408
H5	C1	H6	109.064	H7	C2	H8	109.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.159
2	C	-0.159
3	Cl	-0.087
4	Cl	-0.087
5	H	0.120
6	H	0.126
7	H	0.120
8	H	0.126

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	2.620	2.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.199	0.984	0.000
y	0.984	-41.371	0.000
z	0.000	0.000	-35.035

Traceless
	x	y	z
x	1.004	0.984	0.000
y	0.984	-5.255	0.000
z	0.000	0.000	4.251

Polar
3z²-r²	8.501
x²-y²	4.172
xy	0.984
xz	0.000
yz	0.000

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

	x	y	z
x	4.907	-0.472	0.000
y	-0.472	6.930	0.000
z	0.000	0.000	6.624

<r²> (average value of r²) Å²

<r²>	159.977
(<r²>)^1/2	12.648

	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: LSDA/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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