CCCBDB calculation results Page

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2H	¹A_g
1	2	no	C2	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

C2H

¹A_g

¹A

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at mPW1PW91/cc-pVDZ

	hartrees
Energy at 0K	-999.058420
Energy at 298.15K	-999.063109
Nuclear repulsion energy	194.303598

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 mPW1PW91/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	2991	0.00
2	A_g	1475	1413	0.00
3	A_g	1323	1268	0.00
4	A_g	1091	1046	0.00
5	A_g	782	749	0.00
6	A_g	304	291	0.00
7	A_u	3208	3074	2.70
8	A_u	1130	1083	1.62
9	A_u	779	747	3.52
10	A_u	121	115	6.69
11	B_g	3185	3052	0.00
12	B_g	1285	1232	0.00
13	B_g	999	958	0.00
14	B_u	3127	2997	14.06
15	B_u	1470	1409	6.64
16	B_u	1236	1184	31.28
17	B_u	743	712	99.32
18	B_u	214	205	9.75

Unscaled Zero Point Vibrational Energy (zpe) 12796.2 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 12262.6 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 mPW1PW91/cc-pVDZ

A	B	C
0.97532	0.04996	0.04841

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

Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.755	0.000
C2	0.000	-0.755	0.000
Cl3	-1.694	1.351	0.000
Cl4	1.694	-1.351	0.000
H5	0.490	1.157	0.895
H6	0.490	1.157	-0.895
H7	-0.490	-1.157	0.895
H8	-0.490	-1.157	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5107	1.7952	2.7025	1.0962	1.0962	2.1676	2.1676
C2	1.5107		2.7025	1.7952	2.1676	2.1676	1.0962	1.0962
Cl3	1.7952	2.7025		4.3324	2.3674	2.3674	2.9222	2.9222
Cl4	2.7025	1.7952	4.3324		2.9222	2.9222	2.3674	2.3674
H5	1.0962	2.1676	2.3674	2.9222		1.7893	2.5133	3.0851
H6	1.0962	2.1676	2.3674	2.9222	1.7893		3.0851	2.5133
H7	2.1676	1.0962	2.9222	2.3674	2.5133	3.0851		1.7893
H8	2.1676	1.0962	2.9222	2.3674	3.0851	2.5133	1.7893

picture of Ethane, 1,2-dichloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Cl4	109.363	C1	C2	H7	111.510
C1	C2	H8	111.510	C2	C1	Cl3	109.363
C2	C1	H5	111.510	C2	C1	H6	111.510
Cl3	C1	H5	107.450	Cl3	C1	H6	107.450
Cl4	C2	H7	107.450	Cl4	C2	H8	107.450
H5	C1	H6	109.391	H7	C2	H8	109.391

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.087
2	C	-0.087
3	Cl	-0.126
4	Cl	-0.126
5	H	0.106
6	H	0.106
7	H	0.106
8	H	0.106

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-41.719	4.102	0.000
y	4.102	-39.601	0.000
z	0.000	0.000	-37.198

Traceless
	x	y	z
x	-3.319	4.102	0.000
y	4.102	-0.143	0.000
z	0.000	0.000	3.462

Polar
3z²-r²	6.924
x²-y²	-2.118
xy	4.102
xz	0.000
yz	0.000

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	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: mPW1PW91/cc-pVDZ

States and conformations

Conformer 1 (C2H)

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