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 B3PW91/3-21G*

	hartrees
Energy at 0K	-994.283879
Energy at 298.15K	-994.288550
Nuclear repulsion energy	192.959020

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	2998	0.00
2	A_g	1532	1470	0.00
3	A_g	1360	1305	0.00
4	A_g	1042	1000	0.00
5	A_g	747	717	0.00
6	A_g	302	290	0.00
7	A_u	3209	3079	1.19
8	A_u	1189	1141	1.70
9	A_u	800	768	6.99
10	A_u	118	113	7.64
11	B_g	3184	3055	0.00
12	B_g	1340	1286	0.00
13	B_g	1020	979	0.00
14	B_u	3134	3007	8.21
15	B_u	1536	1473	17.11
16	B_u	1298	1246	21.09
17	B_u	704	676	96.62
18	B_u	219	210	10.02

Unscaled Zero Point Vibrational Energy (zpe) 12930.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12405.0 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 B3PW91/3-21G*

A	B	C
0.96052	0.04927	0.04772

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	0.000	-0.762	0.000
Cl3	-1.719	1.344	0.000
Cl4	1.719	-1.344	0.000
H5	0.482	1.157	0.895
H6	0.482	1.157	-0.895
H7	-0.482	-1.157	0.895
H8	-0.482	-1.157	-0.895

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5237	1.8150	2.7183	1.0908	1.0908	2.1718	2.1718
C2	1.5237		2.7183	1.8150	2.1718	2.1718	1.0908	1.0908
Cl3	1.8150	2.7183		4.3641	2.3835	2.3835	2.9304	2.9304
Cl4	2.7183	1.8150	4.3641		2.9304	2.9304	2.3835	2.3835
H5	1.0908	2.1718	2.3835	2.9304		1.7905	2.5071	3.0808
H6	1.0908	2.1718	2.3835	2.9304	1.7905		3.0808	2.5071
H7	2.1718	1.0908	2.9304	2.3835	2.5071	3.0808		1.7905
H8	2.1718	1.0908	2.9304	2.3835	3.0808	2.5071	1.7905

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	108.696	C1	C2	H7	111.252
C1	C2	H8	111.252	C2	C1	Cl3	108.696
C2	C1	H5	111.252	C2	C1	H6	111.252
Cl3	C1	H5	107.589	Cl3	C1	H6	107.589
Cl4	C2	H7	107.589	Cl4	C2	H8	107.589
H5	C1	H6	110.308	H7	C2	H8	110.308

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.533
2	C	-0.533
3	Cl	-0.042
4	Cl	-0.042
5	H	0.288
6	H	0.288
7	H	0.288
8	H	0.288

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	-42.743	4.591	0.000
y	4.591	-40.140	0.000
z	0.000	0.000	-37.604

Traceless
	x	y	z
x	-3.871	4.591	0.000
y	4.591	0.033	0.000
z	0.000	0.000	3.838

Polar
3z²-r²	7.675
x²-y²	-2.602
xy	4.591
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	203.427
(<r²>)^1/2	14.263

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/3-21G*

	hartrees
Energy at 0K	-994.281353
Energy at 298.15K	-994.286168
HF Energy	-994.281353
Nuclear repulsion energy	201.105258

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 B3PW91/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3040	0.12
2	A	3110	2984	12.56
3	A	1514	1452	1.60
4	A	1369	1313	14.14
5	A	1263	1211	0.86
6	A	1040	997	0.66
7	A	962	923	17.18
8	A	651	624	19.45
9	A	267	256	1.09
10	A	113	109	0.98
11	B	3184	3054	1.58
12	B	3102	2976	2.22
13	B	1520	1458	22.17
14	B	1358	1303	23.12
15	B	1210	1161	1.36
16	B	911	874	23.96
17	B	672	645	25.16
18	B	422	405	8.63

Unscaled Zero Point Vibrational Energy (zpe) 12915.9 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12391.5 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 B3PW91/3-21G*

A	B	C
0.32397	0.07428	0.06430

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

Geometric Data calculated at B3PW91/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.300	0.698	0.911
C2	-0.300	-0.698	0.911
Cl3	-0.300	1.687	-0.478
Cl4	0.300	-1.687	-0.478
H5	0.006	1.222	1.825
H6	1.388	0.659	0.838
H7	-0.006	-1.222	1.825
H8	-1.388	-0.659	0.838

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5205	1.8074	2.7602	1.0940	1.0914	2.1492	2.1678
C2	1.5205		2.7602	1.8074	2.1492	2.1678	1.0940	1.0914
Cl3	1.8074	2.7602		3.4268	2.3694	2.3749	3.7221	2.9012
Cl4	2.7602	1.8074	3.4268		3.7221	2.9012	2.3694	2.3749
H5	1.0940	2.1492	2.3694	3.7221		1.7897	2.4447	2.5414
H6	1.0914	2.1678	2.3749	2.9012	1.7897		2.5414	3.0737
H7	2.1492	1.0940	3.7221	2.3694	2.4447	2.5414		1.7897
H8	2.1678	1.0914	2.9012	2.3749	2.5414	3.0737	1.7897

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	111.787	C1	C2	H7	109.499
C1	C2	H8	111.126	C2	C1	Cl3	111.787
C2	C1	H5	109.499	C2	C1	H6	111.126
Cl3	C1	H5	106.918	Cl3	C1	H6	107.441
Cl4	C2	H7	106.918	Cl4	C2	H8	107.441
H5	C1	H6	109.963	H7	C2	H8	109.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.536
2	C	-0.536
3	Cl	-0.030
4	Cl	-0.030
5	H	0.278
6	H	0.288
7	H	0.278
8	H	0.288

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	3.023	3.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.432	1.288	0.000
y	1.288	-42.452	0.000
z	0.000	0.000	-35.208

Traceless
	x	y	z
x	1.398	1.288	0.000
y	1.288	-6.132	0.000
z	0.000	0.000	4.734

Polar
3z²-r²	9.468
x²-y²	5.020
xy	1.288
xz	0.000
yz	0.000

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

	x	y	z
x	4.408	-0.624	0.000
y	-0.624	6.353	0.000
z	0.000	0.000	6.099

<r²> (average value of r²) Å²

<r²>	164.213
(<r²>)^1/2	12.815

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

using model chemistry: B3PW91/3-21G*

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: B3PW91/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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