CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVDZ

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-998.542687
Energy at 298.15K	-998.547407
HF Energy	-998.542687
Nuclear repulsion energy	200.122911

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3050	0.63
2	A	3007	2990	21.24
3	A	1390	1381	1.41
4	A	1276	1269	19.38
5	A	1173	1167	1.46
6	A	1021	1015	2.48
7	A	916	911	11.75
8	A	649	645	18.34
9	A	256	255	0.94
10	A	112	111	0.71
11	B	3081	3063	4.67
12	B	2999	2981	3.42
13	B	1385	1377	10.45
14	B	1244	1237	38.75
15	B	1106	1100	0.73
16	B	855	850	20.88
17	B	667	664	26.86
18	B	399	397	8.56

Unscaled Zero Point Vibrational Energy (zpe) 12302.1 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12230.7 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.32844	0.07262	0.06315

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.699	0.901
C2	-0.294	-0.699	0.901
Cl3	-0.294	1.710	-0.475
Cl4	0.294	-1.710	-0.475
H5	-0.007	1.220	1.832
H6	1.398	0.673	0.838
H7	0.007	-1.220	1.832
H8	-1.398	-0.673	0.838

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5160	1.8060	2.7739	1.1088	1.1065	2.1518	2.1795
C2	1.5160		2.7739	1.8060	2.1518	2.1795	1.1088	1.1065
Cl3	1.8060	2.7739		3.4696	2.3761	2.3797	3.7413	2.9369
Cl4	2.7739	1.8060	3.4696		3.7413	2.9369	2.3761	2.3797
H5	1.1088	2.1518	2.3761	3.7413		1.8062	2.4399	2.5509
H6	1.1065	2.1795	2.3797	2.9369	1.8062		2.5509	3.1041
H7	2.1518	1.1088	3.7413	2.3761	2.4399	2.5509		1.8062
H8	2.1795	1.1065	2.9369	2.3797	2.5509	3.1041	1.8062

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	112.948	C1	C2	H7	109.146
C1	C2	H8	111.465	C2	C1	Cl3	112.948
C2	C1	H5	109.146	C2	C1	H6	111.465
Cl3	C1	H5	106.760	Cl3	C1	H6	107.127
Cl4	C2	H7	106.760	Cl4	C2	H8	107.127
H5	C1	H6	109.231	H7	C2	H8	109.231

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.074
2	C	-0.074
3	Cl	-0.107
4	Cl	-0.107
5	H	0.087
6	H	0.094
7	H	0.087
8	H	0.094

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	2.636	2.636
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.228	1.045	0.000
y	1.045	-41.656	0.000
z	0.000	0.000	-35.116

Traceless
	x	y	z
x	1.158	1.045	0.000
y	1.045	-5.484	0.000
z	0.000	0.000	4.326

Polar
3z²-r²	8.651
x²-y²	4.428
xy	1.045
xz	0.000
yz	0.000

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

	x	y	z
x	4.902	-0.525	0.000
y	-0.525	7.110	0.000
z	0.000	0.000	6.629

<r²> (average value of r²) Å²

<r²>	166.287
(<r²>)^1/2	12.895

	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: PBEPBEultrafine/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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