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 B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-999.127969
Energy at 298.15K	-999.132610
Nuclear repulsion energy	193.427166

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3097	2996	0.00
2	A_g	1493	1444	0.00
3	A_g	1328	1285	0.00
4	A_g	1060	1025	0.00
5	A_g	743	719	0.00
6	A_g	295	285	0.00
7	A_u	3172	3069	1.60
8	A_u	1137	1100	0.99
9	A_u	779	754	2.29
10	A_u	114	111	6.79
11	B_g	3149	3047	0.00
12	B_g	1296	1253	0.00
13	B_g	1006	973	0.00
14	B_u	3105	3005	12.40
15	B_u	1496	1447	7.30
16	B_u	1254	1213	31.49
17	B_u	698	675	104.46
18	B_u	213	206	9.35

Unscaled Zero Point Vibrational Energy (zpe) 12716.7 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12303.4 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 B3LYP/aug-cc-pVTZ

A	B	C
0.97715	0.04935	0.04783

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.477	0.586	0.000
C2	-0.477	-0.586	0.000
Cl3	-0.477	2.128	0.000
Cl4	0.477	-2.128	0.000
H5	1.100	0.598	0.888
H6	1.100	0.598	-0.888
H7	-1.100	-0.598	0.888
H8	-1.100	-0.598	-0.888

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5108	1.8123	2.7137	1.0849	1.0849	2.1624	2.1624
C2	1.5108		2.7137	1.8123	2.1624	2.1624	1.0849	1.0849
Cl3	1.8123	2.7137		4.3605	2.3689	2.3689	2.9338	2.9338
Cl4	2.7137	1.8123	4.3605		2.9338	2.9338	2.3689	2.3689
H5	1.0849	2.1624	2.3689	2.9338		1.7761	2.5039	3.0698
H6	1.0849	2.1624	2.3689	2.9338	1.7761		3.0698	2.5039
H7	2.1624	1.0849	2.9338	2.3689	2.5039	3.0698		1.7761
H8	2.1624	1.0849	2.9338	2.3689	3.0698	2.5039	1.7761

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	109.156	C1	C2	H7	111.780
C1	C2	H8	111.780	C2	C1	Cl3	109.156
C2	C1	H5	111.780	C2	C1	H6	111.780
Cl3	C1	H5	107.011	Cl3	C1	H6	107.011
Cl4	C2	H7	107.011	Cl4	C2	H8	107.011
H5	C1	H6	109.872	H7	C2	H8	109.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.174
3	Cl	-0.258
4	Cl	-0.258
5	H	0.216
6	H	0.216
7	H	0.216
8	H	0.216

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	-37.737	2.102	0.000
y	2.102	-45.523	0.000
z	0.000	0.000	-37.970

Traceless
	x	y	z
x	4.010	2.102	0.000
y	2.102	-7.670	0.000
z	0.000	0.000	3.660

Polar
3z²-r²	7.320
x²-y²	7.786
xy	2.102
xz	0.000
yz	0.000

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

	x	y	z
x	7.611	-1.207	0.000
y	-1.207	11.181	0.000
z	0.000	0.000	6.800

<r²> (average value of r²) Å²

<r²>	203.130
(<r²>)^1/2	14.252

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-999.125394
Energy at 298.15K	-999.130173
HF Energy	-999.125394
Nuclear repulsion energy	200.671798

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3030	0.22
2	A	3081	2981	21.02
3	A	1471	1423	0.75
4	A	1336	1293	15.18
5	A	1224	1184	0.29
6	A	1044	1010	1.53
7	A	947	917	11.56
8	A	646	625	18.43
9	A	258	249	1.08
10	A	109	106	0.89
11	B	3146	3044	3.02
12	B	3072	2972	2.94
13	B	1470	1422	12.24
14	B	1315	1272	40.62
15	B	1160	1122	0.40
16	B	894	865	17.88
17	B	669	648	30.16
18	B	406	392	8.81

Unscaled Zero Point Vibrational Energy (zpe) 12690.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 12277.6 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 B3LYP/aug-cc-pVTZ

A	B	C
0.33438	0.07230	0.06313

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.692	0.893
C2	-0.299	-0.692	0.893
Cl3	-0.299	1.715	-0.470
Cl4	0.299	-1.715	-0.470
H5	0.015	1.207	1.809
H6	1.381	0.663	0.814
H7	-0.015	-1.207	1.809
H8	-1.381	-0.663	0.814

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5081	1.8056	2.7661	1.0882	1.0857	2.1320	2.1597
C2	1.5081		2.7661	1.8056	2.1320	2.1597	1.0882	1.0857
Cl3	1.8056	2.7661		3.4808	2.3554	2.3616	3.7163	2.9104
Cl4	2.7661	1.8056	3.4808		3.7163	2.9104	2.3554	2.3616
H5	1.0882	2.1320	2.3554	3.7163		1.7759	2.4149	2.5367
H6	1.0857	2.1597	2.3616	2.9104	1.7759		2.5367	3.0637
H7	2.1320	1.0882	3.7163	2.3554	2.4149	2.5367		1.7759
H8	2.1597	1.0857	2.9104	2.3616	2.5367	3.0637	1.7759

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	112.874	C1	C2	H7	109.336
C1	C2	H8	111.707	C2	C1	Cl3	112.874
C2	C1	H5	109.336	C2	C1	H6	111.707
Cl3	C1	H5	106.308	Cl3	C1	H6	106.876
Cl4	C2	H7	106.308	Cl4	C2	H8	106.876
H5	C1	H6	109.555	H7	C2	H8	109.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.182
2	C	-0.182
3	Cl	-0.232
4	Cl	-0.232
5	H	0.194
6	H	0.220
7	H	0.194
8	H	0.220

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	2.770	2.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.900	1.283	0.000
y	1.283	-42.964	0.000
z	0.000	0.000	-35.694

Traceless
	x	y	z
x	1.430	1.283	0.000
y	1.283	-6.167	0.000
z	0.000	0.000	4.737

Polar
3z²-r²	9.475
x²-y²	5.064
xy	1.283
xz	0.000
yz	0.000

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

	x	y	z
x	7.096	-0.472	0.000
y	-0.472	9.418	0.000
z	0.000	0.000	8.334

<r²> (average value of r²) Å²

<r²>	166.636
(<r²>)^1/2	12.909

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

using model chemistry: B3LYP/aug-cc-pVTZ

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: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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