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 B3PW91/6-31G*

	hartrees
Energy at 0K	-998.885784
Energy at 298.15K	-998.890463
Nuclear repulsion energy	194.059192

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3124	2989	0.00
2	A_g	1514	1448	0.00
3	A_g	1365	1306	0.00
4	A_g	1080	1033	0.00
5	A_g	778	744	0.00
6	A_g	302	289	0.00
7	A_u	3205	3066	4.69
8	A_u	1168	1118	2.02
9	A_u	786	752	3.92
10	A_u	121	116	7.47
11	B_g	3183	3046	0.00
12	B_g	1313	1256	0.00
13	B_g	1029	985	0.00
14	B_u	3132	2996	16.29
15	B_u	1513	1448	8.03
16	B_u	1282	1226	36.28
17	B_u	736	704	102.97
18	B_u	215	205	10.88

Unscaled Zero Point Vibrational Energy (zpe) 12922.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12363.2 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 B3PW91/6-31G*

A	B	C
0.97505	0.04978	0.04823

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.758	0.000
C2	0.000	-0.758	0.000
Cl3	-1.697	1.353	0.000
Cl4	1.697	-1.353	0.000
H5	0.489	1.156	0.891
H6	0.489	1.156	-0.891
H7	-0.489	-1.156	0.891
H8	-0.489	-1.156	-0.891

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5150	1.7984	2.7080	1.0914	1.0914	2.1663	2.1663
C2	1.5150		2.7080	1.7984	2.1663	2.1663	1.0914	1.0914
Cl3	1.7984	2.7080		4.3405	2.3688	2.3688	2.9232	2.9232
Cl4	2.7080	1.7984	4.3405		2.9232	2.9232	2.3688	2.3688
H5	1.0914	2.1663	2.3688	2.9232		1.7813	2.5099	3.0778
H6	1.0914	2.1663	2.3688	2.9232	1.7813		3.0778	2.5099
H7	2.1663	1.0914	2.9232	2.3688	2.5099	3.0778		1.7813
H8	2.1663	1.0914	2.9232	2.3688	3.0778	2.5099	1.7813

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	109.331	C1	C2	H7	111.400
C1	C2	H8	111.400	C2	C1	Cl3	109.331
C2	C1	H5	111.400	C2	C1	H6	111.400
Cl3	C1	H5	107.584	Cl3	C1	H6	107.584
Cl4	C2	H7	107.584	Cl4	C2	H8	107.584
H5	C1	H6	109.393	H7	C2	H8	109.393

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.421	-0.152
2	C	-0.421	-0.148
3	Cl	-0.058	-0.157
4	Cl	-0.058	-0.157
5	H	0.239	0.154
6	H	0.239	0.154
7	H	0.239	0.153
8	H	0.239	0.153

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	0.002	-0.001	0.000	0.002

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.230	4.435	0.000
y	4.435	-39.794	0.000
z	0.000	0.000	-37.278

Traceless
	x	y	z
x	-3.693	4.435	0.000
y	4.435	-0.041	0.000
z	0.000	0.000	3.734

Polar
3z²-r²	7.468
x²-y²	-2.435
xy	4.435
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>	201.335
(<r²>)^1/2	14.189

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-998.883219
Energy at 298.15K	-998.888033
HF Energy	-998.883219
Nuclear repulsion energy	201.290309

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3032	0.64
2	A	3110	2975	22.05
3	A	1494	1429	0.47
4	A	1367	1307	23.56
5	A	1253	1198	1.11
6	A	1065	1019	0.82
7	A	969	927	14.34
8	A	675	646	19.81
9	A	261	250	0.98
10	A	115	110	1.01
11	B	3182	3044	5.32
12	B	3102	2967	3.37
13	B	1490	1425	13.19
14	B	1342	1284	41.68
15	B	1185	1134	1.30
16	B	908	869	22.63
17	B	700	669	27.20
18	B	412	395	8.69

Unscaled Zero Point Vibrational Energy (zpe) 12898.6 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12340.1 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 B3PW91/6-31G*

A	B	C
0.33572	0.07294	0.06363

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.697	0.890
C2	-0.294	-0.697	0.890
Cl3	-0.294	1.706	-0.469
Cl4	0.294	-1.706	-0.469
H5	0.003	1.205	1.814
H6	1.384	0.666	0.826
H7	-0.003	-1.205	1.814
H8	-1.384	-0.666	0.826

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5128	1.7924	2.7608	1.0941	1.0918	2.1353	2.1631
C2	1.5128		2.7608	1.7924	2.1353	2.1631	1.0941	1.0918
Cl3	1.7924	2.7608		3.4632	2.3564	2.3616	3.7113	2.9148
Cl4	2.7608	1.7924	3.4632		3.7113	2.9148	2.3564	2.3616
H5	1.0941	2.1353	2.3564	3.7113		1.7807	2.4100	2.5301
H6	1.0918	2.1631	2.3616	2.9148	1.7807		2.5301	3.0719
H7	2.1353	1.0941	3.7113	2.3564	2.4100	2.5301		1.7807
H8	2.1631	1.0918	2.9148	2.3616	2.5301	3.0719	1.7807

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	113.019	C1	C2	H7	108.927
C1	C2	H8	111.267	C2	C1	Cl3	113.019
C2	C1	H5	108.927	C2	C1	H6	111.267
Cl3	C1	H5	106.941	Cl3	C1	H6	107.432
Cl4	C2	H7	106.941	Cl4	C2	H8	107.432
H5	C1	H6	109.106	H7	C2	H8	109.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.420
2	C	-0.420
3	Cl	-0.048
4	Cl	-0.048
5	H	0.228
6	H	0.240
7	H	0.228
8	H	0.240

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	2.924	2.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.135	1.250	0.000
y	1.250	-42.159	0.000
z	0.000	0.000	-35.016

Traceless
	x	y	z
x	1.452	1.250	0.000
y	1.250	-6.083	0.000
z	0.000	0.000	4.631

Polar
3z²-r²	9.262
x²-y²	5.023
xy	1.250
xz	0.000
yz	0.000

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

	x	y	z
x	4.678	-0.596	0.000
y	-0.596	6.703	0.000
z	0.000	0.000	6.282

<r²> (average value of r²) Å²

<r²>	165.166
(<r²>)^1/2	12.852

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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