CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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/aug-cc-pVTZ

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-998.606176
Energy at 298.15K	-998.610893
HF Energy	-998.606176
Nuclear repulsion energy	200.818268

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3057	3022	0.28
2	A	3005	2971	20.78
3	A	1412	1396	1.14
4	A	1284	1270	13.49
5	A	1181	1168	0.52
6	A	1019	1008	2.09
7	A	919	909	11.11
8	A	644	637	15.60
9	A	252	250	1.09
10	A	108	107	0.73
11	B	3071	3037	2.97
12	B	2997	2963	3.04
13	B	1410	1395	13.20
14	B	1260	1246	34.80
15	B	1119	1107	0.53
16	B	863	853	20.08
17	B	664	656	26.46
18	B	396	392	8.07

Unscaled Zero Point Vibrational Energy (zpe) 12330.1 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 12192.0 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/aug-cc-pVTZ

A	B	C
0.33231	0.07285	0.06347

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.694	0.896
C2	-0.296	-0.694	0.896
Cl3	-0.296	1.707	-0.472
Cl4	0.296	-1.707	-0.472
H5	0.004	1.213	1.819
H6	1.389	0.667	0.823
H7	-0.004	-1.213	1.819
H8	-1.389	-0.667	0.823

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5102	1.8018	2.7635	1.0981	1.0955	2.1400	2.1677
C2	1.5102		2.7635	1.8018	2.1400	2.1677	1.0981	1.0955
Cl3	1.8018	2.7635		3.4654	2.3623	2.3666	3.7223	2.9163
Cl4	2.7635	1.8018	3.4654		3.7223	2.9163	2.3623	2.3666
H5	1.0981	2.1400	2.3623	3.7223		1.7908	2.4254	2.5425
H6	1.0955	2.1677	2.3666	2.9163	1.7908		2.5425	3.0816
H7	2.1400	1.0981	3.7223	2.3623	2.4254	2.5425		1.7908
H8	2.1677	1.0955	2.9163	2.3666	2.5425	3.0816	1.7908

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	112.813	C1	C2	H7	109.244
C1	C2	H8	111.600	C2	C1	Cl3	112.813
C2	C1	H5	109.244	C2	C1	H6	111.600
Cl3	C1	H5	106.565	Cl3	C1	H6	107.002
Cl4	C2	H7	106.565	Cl4	C2	H8	107.002
H5	C1	H6	109.448	H7	C2	H8	109.448

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.185
2	C	-0.185
3	Cl	-0.222
4	Cl	-0.222
5	H	0.191
6	H	0.216
7	H	0.191
8	H	0.216

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	2.673	2.673
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.893	1.203	0.000
y	1.203	-42.662	0.000
z	0.000	0.000	-35.674

Traceless
	x	y	z
x	1.275	1.203	0.000
y	1.203	-5.879	0.000
z	0.000	0.000	4.604

Polar
3z²-r²	9.207
x²-y²	4.769
xy	1.203
xz	0.000
yz	0.000

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

	x	y	z
x	7.298	-0.446	0.000
y	-0.446	9.729	0.000
z	0.000	0.000	8.558

<r²> (average value of r²) Å²

<r²>	165.963
(<r²>)^1/2	12.883

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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