CCCBDB calculation results Page

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

Conformer 1 (C2H)

Jump to S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-998.596245
Energy at 298.15K	-998.600823
HF Energy	-998.596245
Nuclear repulsion energy	193.820982

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3020	2983	0.00
2	A_g	1437	1420	0.00
3	A_g	1276	1261	0.00
4	A_g	1045	1032	0.00
5	A_g	737	728	0.00
6	A_g	291	288	0.00
7	A_u	3098	3060	3.26
8	A_u	1097	1084	1.98
9	A_u	755	746	2.91
10	A_u	115	114	5.93
11	B_g	3073	3036	0.00
12	B_g	1250	1235	0.00
13	B_g	971	959	0.00
14	B_u	3029	2993	15.02
15	B_u	1441	1423	7.17
16	B_u	1204	1189	27.42
17	B_u	702	693	93.84
18	B_u	206	204	9.16

Unscaled Zero Point Vibrational Energy (zpe) 12373.5 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12223.8 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 PBEPBE/Def2TZVPP

A	B	C
0.96961	0.04972	0.04817

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.593	0.000
C2	-0.474	-0.593	0.000
Cl3	-0.474	2.117	0.000
Cl4	0.474	-2.117	0.000
H5	1.108	0.594	0.894
H6	1.108	0.594	-0.894
H7	-1.108	-0.594	0.894
H8	-1.108	-0.594	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5183	1.7953	2.7098	1.0955	1.0955	2.1705	2.1705
C2	1.5183		2.7098	1.7953	2.1705	2.1705	1.0955	1.0955
Cl3	1.7953	2.7098		4.3389	2.3708	2.3708	2.9242	2.9242
Cl4	2.7098	1.7953	4.3389		2.9242	2.9242	2.3708	2.3708
H5	1.0955	2.1705	2.3708	2.9242		1.7872	2.5145	3.0850
H6	1.0955	2.1705	2.3708	2.9242	1.7872		3.0850	2.5145
H7	2.1705	1.0955	2.9242	2.3708	2.5145	3.0850		1.7872
H8	2.1705	1.0955	2.9242	2.3708	3.0850	2.5145	1.7872

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	109.442	C1	C2	H7	111.249
C1	C2	H8	111.249	C2	C1	Cl3	109.442
C2	C1	H5	111.249	C2	C1	H6	111.249
Cl3	C1	H5	107.729	Cl3	C1	H6	107.729
Cl4	C2	H7	107.729	Cl4	C2	H8	107.729
H5	C1	H6	109.314	H7	C2	H8	109.314

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.100
2	C	-0.100
3	Cl	-0.150
4	Cl	-0.150
5	H	0.125
6	H	0.125
7	H	0.125
8	H	0.125

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	-37.338	1.772	0.000
y	1.772	-44.382	0.000
z	0.000	0.000	-37.620

Traceless
	x	y	z
x	3.663	1.772	0.000
y	1.772	-6.903	0.000
z	0.000	0.000	3.240

Polar
3z²-r²	6.480
x²-y²	7.044
xy	1.772
xz	0.000
yz	0.000

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

	x	y	z
x	6.677	-1.317	0.000
y	-1.317	10.371	0.000
z	0.000	0.000	5.766

<r²> (average value of r²) Å²

<r²>	201.601
(<r²>)^1/2	14.199

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-998.593962
Energy at 298.15K	-998.598676
HF Energy	-998.593962
Nuclear repulsion energy	201.287106

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3058	3021	0.58
2	A	3005	2969	22.71
3	A	1413	1396	0.93
4	A	1287	1271	15.05
5	A	1182	1168	0.99
6	A	1020	1008	1.78
7	A	922	910	11.37
8	A	649	641	16.15
9	A	251	248	0.95
10	A	109	108	0.74
11	B	3073	3036	4.82
12	B	2997	2961	3.16
13	B	1413	1396	13.06
14	B	1263	1248	33.22
15	B	1121	1107	0.82
16	B	864	854	19.46
17	B	669	661	24.38
18	B	397	393	7.83

Unscaled Zero Point Vibrational Energy (zpe) 12345.6 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 12196.3 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 PBEPBE/Def2TZVPP

A	B	C
0.33323	0.07331	0.06384

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.296	0.697	0.891
C2	-0.296	-0.697	0.891
Cl3	-0.296	1.703	-0.470
Cl4	0.296	-1.703	-0.470
H5	0.008	1.211	1.817
H6	1.388	0.663	0.818
H7	-0.008	-1.211	1.817
H8	-1.388	-0.663	0.818

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5143	1.7931	2.7590	1.0976	1.0950	2.1421	2.1656
C2	1.5143		2.7590	1.7931	2.1421	2.1656	1.0976	1.0950
Cl3	1.7931	2.7590		3.4574	2.3591	2.3617	3.7154	2.9066
Cl4	2.7590	1.7931	3.4574		3.7154	2.9066	2.3591	2.3617
H5	1.0976	2.1421	2.3591	3.7154		1.7898	2.4214	2.5409
H6	1.0950	2.1656	2.3617	2.9066	1.7898		2.5409	3.0763
H7	2.1421	1.0976	3.7154	2.3591	2.4214	2.5409		1.7898
H8	2.1656	1.0950	2.9066	2.3617	2.5409	3.0763	1.7898

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	112.795	C1	C2	H7	109.160
C1	C2	H8	111.171	C2	C1	Cl3	112.795
C2	C1	H5	109.160	C2	C1	H6	111.171
Cl3	C1	H5	106.918	Cl3	C1	H6	107.233
Cl4	C2	H7	106.918	Cl4	C2	H8	107.233
H5	C1	H6	109.432	H7	C2	H8	109.432

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.088
3	Cl	-0.144
4	Cl	-0.144
5	H	0.113
6	H	0.118
7	H	0.113
8	H	0.118

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	2.588	2.588
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.527	1.077	0.000
y	1.077	-42.040	0.000
z	0.000	0.000	-35.391

Traceless
	x	y	z
x	1.189	1.077	0.000
y	1.077	-5.581	0.000
z	0.000	0.000	4.392

Polar
3z²-r²	8.784
x²-y²	4.514
xy	1.077
xz	0.000
yz	0.000

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

	x	y	z
x	6.121	-0.484	0.000
y	-0.484	8.444	0.000
z	0.000	0.000	7.640

<r²> (average value of r²) Å²

<r²>	164.945
(<r²>)^1/2	12.843

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	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: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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