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/3-21G

	hartrees
Energy at 0K	-993.665885
Energy at 298.15K	-993.670381
Nuclear repulsion energy	187.978072

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3074	3046	0.00
2	A_g	1488	1475	0.00
3	A_g	1278	1266	0.00
4	A_g	1053	1043	0.00
5	A_g	662	656	0.00
6	A_g	278	275	0.00
7	A_u	3170	3141	0.59
8	A_u	1106	1096	0.74
9	A_u	778	770	6.76
10	A_u	113	112	9.16
11	B_g	3144	3116	0.00
12	B_g	1286	1275	0.00
13	B_g	946	938	0.00
14	B_u	3083	3055	3.77
15	B_u	1487	1473	15.55
16	B_u	1220	1209	22.43
17	B_u	639	633	111.32
18	B_u	200	198	14.40

Unscaled Zero Point Vibrational Energy (zpe) 12502.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12388.7 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 PBEPBE/3-21G

A	B	C
0.92057	0.04680	0.04533

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.504	0.563	0.000
C2	-0.504	-0.563	0.000
Cl3	-0.504	2.185	0.000
Cl4	0.504	-2.185	0.000
H5	1.116	0.588	0.910
H6	1.116	0.588	-0.910
H7	-1.116	-0.588	0.910
H8	-1.116	-0.588	-0.910

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5119	1.9100	2.7483	1.0967	1.0967	2.1862	2.1862
C2	1.5119		2.7483	1.9100	2.1862	2.1862	1.0967	1.0967
Cl3	1.9100	2.7483		4.4852	2.4501	2.4501	2.9825	2.9825
Cl4	2.7483	1.9100	4.4852		2.9825	2.9825	2.4501	2.4501
H5	1.0967	2.1862	2.4501	2.9825		1.8198	2.5233	3.1111
H6	1.0967	2.1862	2.4501	2.9825	1.8198		3.1111	2.5233
H7	2.1862	1.0967	2.9825	2.4501	2.5233	3.1111		1.8198
H8	2.1862	1.0967	2.9825	2.4501	3.1111	2.5233	1.8198

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	106.285	C1	C2	H7	112.909
C1	C2	H8	112.909	C2	C1	Cl3	106.285
C2	C1	H5	112.909	C2	C1	H6	112.909
Cl3	C1	H5	105.960	Cl3	C1	H6	105.960
Cl4	C2	H7	105.960	Cl4	C2	H8	105.960
H5	C1	H6	112.126	H7	C2	H8	112.126

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.555
2	C	-0.555
3	Cl	-0.025
4	Cl	-0.025
5	H	0.290
6	H	0.290
7	H	0.290
8	H	0.290

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	-37.527	2.930	0.000
y	2.930	-47.792	0.000
z	0.000	0.000	-37.756

Traceless
	x	y	z
x	5.247	2.930	0.000
y	2.930	-10.151	0.000
z	0.000	0.000	4.904

Polar
3z²-r²	9.808
x²-y²	10.265
xy	2.930
xz	0.000
yz	0.000

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

	x	y	z
x	4.739	-2.073	0.000
y	-2.073	9.521	0.000
z	0.000	0.000	3.538

<r²> (average value of r²) Å²

<r²>	213.157
(<r²>)^1/2	14.600

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-993.662333
Energy at 298.15K	-993.666989
HF Energy	-993.662333
Nuclear repulsion energy	196.424040

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3092	0.00
2	A	3050	3022	6.52
3	A	1461	1448	1.84
4	A	1305	1293	14.31
5	A	1191	1181	0.63
6	A	1025	1015	3.55
7	A	909	901	13.03
8	A	600	594	20.54
9	A	257	254	1.57
10	A	105	104	1.09
11	B	3136	3107	0.58
12	B	3042	3014	1.11
13	B	1464	1451	21.32
14	B	1282	1270	29.97
15	B	1135	1125	1.01
16	B	856	848	23.85
17	B	617	612	27.77
18	B	392	388	11.28

Unscaled Zero Point Vibrational Energy (zpe) 12473.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12360.3 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/3-21G

A	B	C
0.29884	0.07202	0.06186

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.685	0.960
C2	-0.318	-0.685	0.960
Cl3	-0.318	1.713	-0.498
Cl4	0.318	-1.713	-0.498
H5	0.028	1.250	1.859
H6	1.409	0.644	0.848
H7	-0.028	-1.250	1.859
H8	-1.409	-0.644	0.848

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5102	1.8940	2.8062	1.1011	1.0975	2.1613	2.1824
C2	1.5102		2.8062	1.8940	2.1613	2.1824	1.1011	1.0975
Cl3	1.8940	2.8062		3.4852	2.4265	2.4369	3.7972	2.9254
Cl4	2.8062	1.8940	3.4852		3.7972	2.9254	2.4265	2.4369
H5	1.1011	2.1613	2.4265	3.7972		1.8160	2.5005	2.5835
H6	1.0975	2.1824	2.4369	2.9254	1.8160		2.5835	3.0991
H7	2.1613	1.1011	3.7972	2.4265	2.5005	2.5835		1.8160
H8	2.1824	1.0975	2.9254	2.4369	2.5835	3.0991	1.8160

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	110.536	C1	C2	H7	110.748
C1	C2	H8	112.669	C2	C1	Cl3	110.536
C2	C1	H5	110.748	C2	C1	H6	112.669
Cl3	C1	H5	105.128	Cl3	C1	H6	106.015
Cl4	C2	H7	105.128	Cl4	C2	H8	106.015
H5	C1	H6	111.376	H7	C2	H8	111.376

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.566
2	C	-0.566
3	Cl	-0.007
4	Cl	-0.007
5	H	0.282
6	H	0.292
7	H	0.282
8	H	0.292

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	3.480	3.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.630	1.627	0.000
y	1.627	-43.411	0.000
z	0.000	0.000	-35.481

Traceless
	x	y	z
x	1.816	1.627	0.000
y	1.627	-6.856	0.000
z	0.000	0.000	5.040

Polar
3z²-r²	10.079
x²-y²	5.781
xy	1.627
xz	0.000
yz	0.000

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

	x	y	z
x	4.010	-0.794	0.000
y	-0.794	6.376	0.000
z	0.000	0.000	6.180

<r²> (average value of r²) Å²

<r²>	170.101
(<r²>)^1/2	13.042

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

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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