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/cc-pVDZ

	hartrees
Energy at 0K	-998.544802
Energy at 298.15K	-998.549378
Nuclear repulsion energy	192.624510

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3025	3007	0.00
2	A_g	1418	1409	0.00
3	A_g	1260	1253	0.00
4	A_g	1054	1048	0.00
5	A_g	734	730	0.00
6	A_g	291	290	0.00
7	A_u	3109	3091	3.93
8	A_u	1078	1072	1.81
9	A_u	758	753	3.60
10	A_u	117	116	6.05
11	B_g	3086	3068	0.00
12	B_g	1235	1228	0.00
13	B_g	958	952	0.00
14	B_u	3031	3014	14.72
15	B_u	1414	1406	4.80
16	B_u	1182	1175	29.11
17	B_u	700	696	99.90
18	B_u	207	206	9.88

Unscaled Zero Point Vibrational Energy (zpe) 12328.7 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12257.1 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/cc-pVDZ

A	B	C
0.95814	0.04914	0.04761

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.478	0.589	0.000
C2	-0.478	-0.589	0.000
Cl3	-0.478	2.132	0.000
Cl4	0.478	-2.132	0.000
H5	1.116	0.598	0.904
H6	1.116	0.598	-0.904
H7	-1.116	-0.598	0.904
H8	-1.116	-0.598	-0.904

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5183	1.8149	2.7210	1.1059	1.1059	2.1836	2.1836
C2	1.5183		2.7210	1.8149	2.1836	2.1836	1.1059	1.1059
Cl3	1.8149	2.7210		4.3693	2.3896	2.3896	2.9451	2.9451
Cl4	2.7210	1.8149	4.3693		2.9451	2.9451	2.3896	2.3896
H5	1.1059	2.1836	2.3896	2.9451		1.8072	2.5320	3.1108
H6	1.1059	2.1836	2.3896	2.9451	1.8072		3.1108	2.5320
H7	2.1836	1.1059	2.9451	2.3896	2.5320	3.1108		1.8072
H8	2.1836	1.1059	2.9451	2.3896	3.1108	2.5320	1.8072

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	109.119	C1	C2	H7	111.674
C1	C2	H8	111.674	C2	C1	Cl3	109.119
C2	C1	H5	111.674	C2	C1	H6	111.674
Cl3	C1	H5	107.294	Cl3	C1	H6	107.294
Cl4	C2	H7	107.294	Cl4	C2	H8	107.294
H5	C1	H6	109.591	H7	C2	H8	109.591

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
3	Cl	-0.116
4	Cl	-0.116
5	H	0.094
6	H	0.094
7	H	0.094
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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.022	1.788	0.000
y	1.788	-44.132	0.000
z	0.000	0.000	-37.359

Traceless
	x	y	z
x	3.723	1.788	0.000
y	1.788	-6.941	0.000
z	0.000	0.000	3.218

Polar
3z²-r²	6.436
x²-y²	7.110
xy	1.788
xz	0.000
yz	0.000

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

	x	y	z
x	5.554	-1.460	0.000
y	-1.460	9.243	0.000
z	0.000	0.000	4.481

<r²> (average value of r²) Å²

<r²>	203.537
(<r²>)^1/2	14.267

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-998.542684
Energy at 298.15K	-998.547401
HF Energy	-998.542684
Nuclear repulsion energy	200.104689

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	3050	0.58
2	A	3007	2990	21.24
3	A	1389	1381	1.36
4	A	1275	1268	19.41
5	A	1173	1166	1.46
6	A	1022	1016	2.50
7	A	916	911	11.72
8	A	649	645	18.29
9	A	254	253	0.93
10	A	111	111	0.72
11	B	3081	3064	4.64
12	B	2999	2981	3.38
13	B	1384	1376	10.54
14	B	1243	1236	38.77
15	B	1106	1099	0.73
16	B	855	850	20.93
17	B	668	664	26.82
18	B	399	396	8.52

Unscaled Zero Point Vibrational Energy (zpe) 12299.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 12228.0 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 PBEPBE/cc-pVDZ

A	B	C
0.32859	0.07258	0.06314

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.698	0.901
C2	-0.294	-0.698	0.901
Cl3	-0.294	1.710	-0.475
Cl4	0.294	-1.710	-0.475
H5	-0.006	1.220	1.832
H6	1.399	0.673	0.837
H7	0.006	-1.220	1.832
H8	-1.399	-0.673	0.837

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5159	1.8062	2.7738	1.1088	1.1065	2.1520	2.1795
C2	1.5159		2.7738	1.8062	2.1520	2.1795	1.1088	1.1065
Cl3	1.8062	2.7738		3.4707	2.3761	2.3799	3.7414	2.9357
Cl4	2.7738	1.8062	3.4707		3.7414	2.9357	2.3761	2.3799
H5	1.1088	2.1520	2.3761	3.7414		1.8062	2.4398	2.5518
H6	1.1065	2.1795	2.3799	2.9357	1.8062		2.5518	3.1039
H7	2.1520	1.1088	3.7414	2.3761	2.4398	2.5518		1.8062
H8	2.1795	1.1065	2.9357	2.3799	2.5518	3.1039	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	112.933	C1	C2	H7	109.163
C1	C2	H8	111.469	C2	C1	Cl3	112.933
C2	C1	H5	109.163	C2	C1	H6	111.469
Cl3	C1	H5	106.744	Cl3	C1	H6	107.127
Cl4	C2	H7	106.744	Cl4	C2	H8	107.127
H5	C1	H6	109.241	H7	C2	H8	109.241

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.073
2	C	-0.073
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	-37.226	1.047	0.000
y	1.047	-41.660	0.000
z	0.000	0.000	-35.118

Traceless
	x	y	z
x	1.163	1.047	0.000
y	1.047	-5.488	0.000
z	0.000	0.000	4.325

Polar
3z²-r²	8.650
x²-y²	4.434
xy	1.047
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	-0.527	0.000
y	-0.527	7.112	0.000
z	0.000	0.000	6.627

<r²> (average value of r²) Å²

<r²>	166.330
(<r²>)^1/2	12.897

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

using model chemistry: PBEPBE/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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