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	-998.998999
Energy at 298.15K	-999.003600
Nuclear repulsion energy	190.185635

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	3161	3014	0.00
2	A_g	1530	1459	0.00
3	A_g	1351	1289	0.00
4	A_g	1110	1059	0.00
5	A_g	717	684	0.00
6	A_g	287	274	0.00
7	A_u	3257	3106	2.51
8	A_u	1151	1097	1.30
9	A_u	803	765	5.37
10	A_u	114	108	9.85
11	B_g	3233	3084	0.00
12	B_g	1319	1257	0.00
13	B_g	1015	968	0.00
14	B_u	3169	3022	7.59
15	B_u	1528	1458	14.42
16	B_u	1284	1224	28.15
17	B_u	680	649	107.58
18	B_u	203	193	14.14

Unscaled Zero Point Vibrational Energy (zpe) 12954.7 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 12354.9 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
0.95626	0.04766	0.04620

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	0.488	0.572	0.000
C2	-0.488	-0.572	0.000
Cl3	-0.488	2.167	0.000
Cl4	0.488	-2.167	0.000
H5	1.106	0.594	0.894
H6	1.106	0.594	-0.894
H7	-1.106	-0.594	0.894
H8	-1.106	-0.594	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5038	1.8704	2.7382	1.0870	1.0870	2.1680	2.1680
C2	1.5038		2.7382	1.8704	2.1680	2.1680	1.0870	1.0870
Cl3	1.8704	2.7382		4.4420	2.4119	2.4119	2.9664	2.9664
Cl4	2.7382	1.8704	4.4420		2.9664	2.9664	2.4119	2.4119
H5	1.0870	2.1680	2.4119	2.9664		1.7880	2.5111	3.0827
H6	1.0870	2.1680	2.4119	2.9664	1.7880		3.0827	2.5111
H7	2.1680	1.0870	2.9664	2.4119	2.5111	3.0827		1.7880
H8	2.1680	1.0870	2.9664	2.4119	3.0827	2.5111	1.7880

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	108.001	C1	C2	H7	112.622
C1	C2	H8	112.622	C2	C1	Cl3	108.001
C2	C1	H5	112.622	C2	C1	H6	112.622
Cl3	C1	H5	106.243	Cl3	C1	H6	106.243
Cl4	C2	H7	106.243	Cl4	C2	H8	106.243
H5	C1	H6	110.660	H7	C2	H8	110.660

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.460
2	C	-0.460
3	Cl	-0.025
4	Cl	-0.025
5	H	0.242
6	H	0.242
7	H	0.242
8	H	0.242

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	-37.188	3.014	0.000
y	3.014	-47.544	0.000
z	0.000	0.000	-37.391

Traceless
	x	y	z
x	5.279	3.014	0.000
y	3.014	-10.254	0.000
z	0.000	0.000	4.975

Polar
3z²-r²	9.949
x²-y²	10.355
xy	3.014
xz	0.000
yz	0.000

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

	x	y	z
x	4.865	-1.949	0.000
y	-1.949	9.037	0.000
z	0.000	0.000	3.743

<r²> (average value of r²) Å²

<r²>	209.428
(<r²>)^1/2	14.472

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-998.996106
Energy at 298.15K	-999.000876
HF Energy	-998.996106
Nuclear repulsion energy	198.061290

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	3224	3075	0.12
2	A	3151	3006	11.60
3	A	1510	1440	1.96
4	A	1366	1303	18.40
5	A	1248	1190	0.46
6	A	1094	1043	2.31
7	A	973	928	12.48
8	A	634	605	22.28
9	A	258	246	1.30
10	A	111	106	1.45
11	B	3237	3087	1.87
12	B	3143	2997	2.01
13	B	1510	1440	19.59
14	B	1349	1287	35.14
15	B	1181	1126	1.13
16	B	909	867	22.72
17	B	655	624	31.12
18	B	402	384	10.93

Unscaled Zero Point Vibrational Energy (zpe) 12977.9 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 12377.1 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 B1B95/6-31G

A	B	C
0.31725	0.07134	0.06190

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	0.308	0.684	0.925
C2	-0.308	-0.684	0.925
Cl3	-0.308	1.726	-0.483
Cl4	0.308	-1.726	-0.483
H5	0.029	1.220	1.831
H6	1.390	0.650	0.826
H7	-0.029	-1.220	1.831
H8	-1.390	-0.650	0.826

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.4998	1.8572	2.7910	1.0895	1.0867	2.1355	2.1617
C2	1.4998		2.7910	1.8572	2.1355	2.1617	1.0895	1.0867
Cl3	1.8572	2.7910		3.5072	2.3925	2.3990	3.7570	2.9211
Cl4	2.7910	1.8572	3.5072		3.7570	2.9211	2.3925	2.3990
H5	1.0895	2.1355	2.3925	3.7570		1.7848	2.4415	2.5541
H6	1.0867	2.1617	2.3990	2.9211	1.7848		2.5541	3.0691
H7	2.1355	1.0895	3.7570	2.3925	2.4415	2.5541		1.7848
H8	2.1617	1.0867	2.9211	2.3990	2.5541	3.0691	1.7848

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	112.049	C1	C2	H7	110.119
C1	C2	H8	112.408	C2	C1	Cl3	112.049
C2	C1	H5	110.119	C2	C1	H6	112.408
Cl3	C1	H5	105.598	Cl3	C1	H6	106.191
Cl4	C2	H7	105.598	Cl4	C2	H8	106.191
H5	C1	H6	110.200	H7	C2	H8	110.200

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.468
2	C	-0.468
3	Cl	-0.010
4	Cl	-0.010
5	H	0.233
6	H	0.245
7	H	0.233
8	H	0.245

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	3.512	3.512
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.284	1.708	0.000
y	1.708	-43.370	0.000
z	0.000	0.000	-35.221

Traceless
	x	y	z
x	2.012	1.708	0.000
y	1.708	-7.118	0.000
z	0.000	0.000	5.106

Polar
3z²-r²	10.212
x²-y²	6.087
xy	1.708
xz	0.000
yz	0.000

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

	x	y	z
x	4.169	-0.791	0.000
y	-0.791	6.389	0.000
z	0.000	0.000	6.184

<r²> (average value of r²) Å²

<r²>	169.382
(<r²>)^1/2	13.015

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)

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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-)