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 B1B95/6-31G**

	hartrees
Energy at 0K	-999.057187
Energy at 298.15K	-999.061874
Nuclear repulsion energy	194.736172

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3128	2986	0.00
2	A_g	1499	1431	0.00
3	A_g	1349	1288	0.00
4	A_g	1083	1034	0.00
5	A_g	781	746	0.00
6	A_g	302	288	0.00
7	A_u	3212	3067	3.92
8	A_u	1153	1101	1.87
9	A_u	780	745	3.56
10	A_u	124	118	7.34
11	B_g	3191	3047	0.00
12	B_g	1300	1241	0.00
13	B_g	1018	972	0.00
14	B_u	3136	2994	15.21
15	B_u	1497	1429	7.49
16	B_u	1263	1206	35.05
17	B_u	742	709	101.61
18	B_u	213	203	10.84

Unscaled Zero Point Vibrational Energy (zpe) 12885.0 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12302.6 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 B1B95/6-31G**

A	B	C
0.97922	0.05017	0.04860

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.474	0.588	0.000
C2	-0.474	-0.588	0.000
Cl3	-0.474	2.109	0.000
Cl4	0.474	-2.109	0.000
H5	1.103	0.591	0.889
H6	1.103	0.591	-0.889
H7	-1.103	-0.591	0.889
H8	-1.103	-0.591	-0.889

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5110	1.7919	2.6978	1.0889	1.0889	2.1603	2.1603
C2	1.5110		2.6978	1.7919	2.1603	2.1603	1.0889	1.0889
Cl3	1.7919	2.6978		4.3237	2.3624	2.3624	2.9116	2.9116
Cl4	2.6978	1.7919	4.3237		2.9116	2.9116	2.3624	2.3624
H5	1.0889	2.1603	2.3624	2.9116		1.7774	2.5025	3.0695
H6	1.0889	2.1603	2.3624	2.9116	1.7774		3.0695	2.5025
H7	2.1603	1.0889	2.9116	2.3624	2.5025	3.0695		1.7774
H8	2.1603	1.0889	2.9116	2.3624	3.0695	2.5025	1.7774

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	109.240	C1	C2	H7	111.353
C1	C2	H8	111.353	C2	C1	Cl3	109.240
C2	C1	H5	111.353	C2	C1	H6	111.353
Cl3	C1	H5	107.672	Cl3	C1	H6	107.672
Cl4	C2	H7	107.672	Cl4	C2	H8	107.672
H5	C1	H6	109.409	H7	C2	H8	109.409

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.332
2	C	-0.332
3	Cl	-0.060
4	Cl	-0.060
5	H	0.196
6	H	0.196
7	H	0.196
8	H	0.196

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	-36.874	2.112	0.000
y	2.112	-44.864	0.000
z	0.000	0.000	-37.215

Traceless
	x	y	z
x	4.166	2.112	0.000
y	2.112	-7.819	0.000
z	0.000	0.000	3.654

Polar
3z²-r²	7.307
x²-y²	7.990
xy	2.112
xz	0.000
yz	0.000

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

	x	y	z
x	5.272	-1.447	0.000
y	-1.447	8.609	0.000
z	0.000	0.000	4.389

<r²> (average value of r²) Å²

<r²>	199.941
(<r²>)^1/2	14.140

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G**

	hartrees
Energy at 0K	-999.050756
Energy at 298.15K	-999.055590
HF Energy	-999.050756
Nuclear repulsion energy	202.537368

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 B1B95/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3046	0.70
2	A	3131	2989	20.90
3	A	1499	1431	0.38
4	A	1371	1309	23.87
5	A	1256	1200	1.12
6	A	1073	1024	0.88
7	A	976	931	13.49
8	A	685	654	20.38
9	A	259	247	0.88
10	A	114	108	0.93
11	B	3203	3058	4.87
12	B	3123	2982	3.37
13	B	1495	1427	12.59
14	B	1345	1284	40.50
15	B	1188	1134	1.30
16	B	911	870	21.90
17	B	708	676	25.76
18	B	413	394	8.45

Unscaled Zero Point Vibrational Energy (zpe) 12968.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12382.6 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 B1B95/6-31G**

A	B	C
0.33462	0.07457	0.06478

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

Geometric Data calculated at B1B95/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.291	0.696	0.893
C2	-0.291	-0.696	0.893
Cl3	-0.291	1.686	-0.471
Cl4	0.291	-1.686	-0.471
H5	-0.005	1.206	1.811
H6	1.379	0.667	0.837
H7	0.005	-1.206	1.811
H8	-1.379	-0.667	0.837

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5084	1.7835	2.7446	1.0912	1.0891	2.1307	2.1557
C2	1.5084		2.7446	1.7835	2.1307	2.1557	1.0912	1.0891
Cl3	1.7835	2.7446		3.4220	2.3492	2.3532	3.6956	2.9029
Cl4	2.7446	1.7835	3.4220		3.6956	2.9029	2.3492	2.3532
H5	1.0912	2.1307	2.3492	3.6956		1.7762	2.4118	2.5180
H6	1.0891	2.1557	2.3532	2.9029	1.7762		2.5180	3.0624
H7	2.1307	1.0912	3.6956	2.3492	2.4118	2.5180		1.7762
H8	2.1557	1.0891	2.9029	2.3532	2.5180	3.0624	1.7762

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	112.709	C1	C2	H7	109.043
C1	C2	H8	111.154	C2	C1	Cl3	112.709
C2	C1	H5	109.043	C2	C1	H6	111.154
Cl3	C1	H5	107.146	Cl3	C1	H6	107.540
Cl4	C2	H7	107.146	Cl4	C2	H8	107.540
H5	C1	H6	109.117	H7	C2	H8	109.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.411
2	C	-0.411
3	Cl	-0.047
4	Cl	-0.047
5	H	0.223
6	H	0.235
7	H	0.223
8	H	0.235

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	2.908	2.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.089	1.215	0.000
y	1.215	-41.961	0.000
z	0.000	0.000	-34.949

Traceless
	x	y	z
x	1.366	1.215	0.000
y	1.215	-5.942	0.000
z	0.000	0.000	4.576

Polar
3z²-r²	9.152
x²-y²	4.872
xy	1.215
xz	0.000
yz	0.000

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

	x	y	z
x	4.660	-0.577	0.000
y	-0.577	6.612	0.000
z	0.000	0.000	6.268

<r²> (average value of r²) Å²

<r²>	162.765
(<r²>)^1/2	12.758

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

using model chemistry: B1B95/6-31G**

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: B1B95/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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