CCCBDB calculation results Page

using model chemistry: mPW1PW91/TZVP

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 mPW1PW91/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at mPW1PW91/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-999.089230
Energy at 298.15K	-999.094067
HF Energy	-999.089230
Nuclear repulsion energy	201.743809

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3023	0.60
2	A	3111	2968	20.78
3	A	1474	1406	1.40
4	A	1358	1295	20.57
5	A	1241	1184	0.95
6	A	1066	1017	1.40
7	A	964	920	11.52
8	A	676	645	20.69
9	A	262	250	0.87
10	A	115	110	1.00
11	B	3182	3036	3.88
12	B	3103	2960	3.18
13	B	1470	1402	13.85
14	B	1332	1270	41.58
15	B	1173	1119	1.09
16	B	904	862	21.27
17	B	699	667	26.51
18	B	412	393	8.95

Unscaled Zero Point Vibrational Energy (zpe) 12853.9 cm^-1
Scaled (by 0.954) 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/TZVP

A	B	C
0.33582	0.07342	0.06399

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.691	0.891
C2	-0.295	-0.691	0.891
Cl3	-0.295	1.701	-0.469
Cl4	0.295	-1.701	-0.469
H5	0.006	1.203	1.808
H6	1.379	0.661	0.822
H7	-0.006	-1.203	1.808
H8	-1.379	-0.661	0.822

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5032	1.7938	2.7519	1.0893	1.0869	2.1260	2.1531
C2	1.5032		2.7519	1.7938	2.1260	2.1531	1.0893	1.0869
Cl3	1.7938	2.7519		3.4525	2.3507	2.3563	3.7018	2.9019
Cl4	2.7519	1.7938	3.4525		3.7018	2.9019	2.3507	2.3563
H5	1.0893	2.1260	2.3507	3.7018		1.7756	2.4060	2.5229
H6	1.0869	2.1531	2.3563	2.9019	1.7756		2.5229	3.0588
H7	2.1260	1.0893	3.7018	2.3507	2.4060	2.5229		1.7756
H8	2.1531	1.0869	2.9019	2.3563	2.5229	3.0588	1.7756

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	112.868	C1	C2	H7	109.139
C1	C2	H8	111.447	C2	C1	Cl3	112.868
C2	C1	H5	109.139	C2	C1	H6	111.447
Cl3	C1	H5	106.674	Cl3	C1	H6	107.200
Cl4	C2	H7	106.674	Cl4	C2	H8	107.200
H5	C1	H6	109.355	H7	C2	H8	109.355

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.206
3	Cl	-0.121
4	Cl	-0.121
5	H	0.158
6	H	0.169
7	H	0.158
8	H	0.169

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	2.895	2.895
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.361	1.235	0.000
y	1.235	-42.397	0.000
z	0.000	0.000	-35.166

Traceless
	x	y	z
x	1.421	1.235	0.000
y	1.235	-6.134	0.000
z	0.000	0.000	4.713

Polar
3z²-r²	9.425
x²-y²	5.036
xy	1.235
xz	0.000
yz	0.000

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

	x	y	z
x	5.285	-0.555	0.000
y	-0.555	7.321	0.000
z	0.000	0.000	6.891

<r²> (average value of r²) Å²

<r²>	164.503
(<r²>)^1/2	12.826

	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/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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