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 BLYP/3-21G

	hartrees
Energy at 0K	-994.094503
Energy at 298.15K	-994.098919
Nuclear repulsion energy	185.953952

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3075	3059	0.00
2	A_g	1499	1491	0.00
3	A_g	1269	1262	0.00
4	A_g	1024	1018	0.00
5	A_g	628	624	0.00
6	A_g	266	265	0.00
7	A_u	3168	3150	1.64
8	A_u	1091	1085	0.57
9	A_u	775	771	5.34
10	A_u	108	108	9.46
11	B_g	3142	3125	0.00
12	B_g	1284	1277	0.00
13	B_g	936	931	0.00
14	B_u	3084	3067	4.60
15	B_u	1500	1492	11.07
16	B_u	1211	1205	29.31
17	B_u	602	599	116.68
18	B_u	195	194	14.71

Unscaled Zero Point Vibrational Energy (zpe) 12429.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12360.7 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 BLYP/3-21G

A	B	C
0.91476	0.04559	0.04418

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

Geometric Data calculated at BLYP/3-21G

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	-1.863	1.302	0.000
Cl4	1.863	-1.302	0.000
H5	0.428	1.190	0.909
H6	0.428	1.190	-0.909
H7	-0.428	-1.190	0.909
H8	-0.428	-1.190	-0.909

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5169	1.9407	2.7777	1.0935	1.0935	2.1926	2.1926
C2	1.5169		2.7777	1.9407	2.1926	2.1926	1.0935	1.0935
Cl3	1.9407	2.7777		4.5457	2.4673	2.4673	3.0161	3.0161
Cl4	2.7777	1.9407	4.5457		3.0161	3.0161	2.4673	2.4673
H5	1.0935	2.1926	2.4673	3.0161		1.8177	2.5301	3.1153
H6	1.0935	2.1926	2.4673	3.0161	1.8177		3.1153	2.5301
H7	2.1926	1.0935	3.0161	2.4673	2.5301	3.1153		1.8177
H8	2.1926	1.0935	3.0161	2.4673	3.1153	2.5301	1.8177

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	106.261	C1	C2	H7	113.268
C1	C2	H8	113.268	C2	C1	Cl3	106.261
C2	C1	H5	113.268	C2	C1	H6	113.268
Cl3	C1	H5	105.375	Cl3	C1	H6	105.375
Cl4	C2	H7	105.375	Cl4	C2	H8	105.375
H5	C1	H6	112.427	H7	C2	H8	112.427

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.471
2	C	-0.471
3	Cl	-0.054
4	Cl	-0.054
5	H	0.263
6	H	0.263
7	H	0.263
8	H	0.263

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	-45.359	5.591	0.000
y	5.591	-40.366	0.000
z	0.000	0.000	-37.786

Traceless
	x	y	z
x	-6.283	5.591	0.000
y	5.591	1.207	0.000
z	0.000	0.000	5.076

Polar
3z²-r²	10.152
x²-y²	-4.993
xy	5.591
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>	217.958
(<r²>)^1/2	14.763

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-994.090249
Energy at 298.15K	-994.094828
HF Energy	-994.090249
Nuclear repulsion energy	193.955577

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3100	0.00
2	A	3047	3030	7.95
3	A	1475	1467	0.87
4	A	1301	1294	16.43
5	A	1181	1175	0.83
6	A	1001	996	2.75
7	A	896	891	12.66
8	A	570	567	21.75
9	A	251	250	1.73
10	A	98	97	1.24
11	B	3132	3115	1.29
12	B	3038	3022	0.98
13	B	1478	1470	15.52
14	B	1281	1274	40.98
15	B	1126	1120	0.85
16	B	853	849	20.94
17	B	589	586	30.74
18	B	380	378	12.48

Unscaled Zero Point Vibrational Energy (zpe) 12406.8 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 12338.6 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 BLYP/3-21G

A	B	C
0.29726	0.06916	0.05975

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.325	0.685	0.962
C2	-0.325	-0.685	0.962
Cl3	-0.325	1.751	-0.498
Cl4	0.325	-1.751	-0.498
H5	0.046	1.250	1.861
H6	1.412	0.642	0.835
H7	-0.046	-1.250	1.861
H8	-1.412	-0.642	0.835

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5171	1.9217	2.8406	1.0984	1.0943	2.1665	2.1899
C2	1.5171		2.8406	1.9217	2.1665	2.1899	1.0984	1.0943
Cl3	1.9217	2.8406		3.5628	2.4405	2.4542	3.8285	2.9472
Cl4	2.8406	1.9217	3.5628		3.8285	2.9472	2.4405	2.4542
H5	1.0984	2.1665	2.4405	3.8285		1.8135	2.5027	2.6003
H6	1.0943	2.1899	2.4542	2.9472	1.8135		2.6003	3.1017
H7	2.1665	1.0984	3.8285	2.4405	2.5027	2.6003		1.8135
H8	2.1899	1.0943	2.9472	2.4542	2.6003	3.1017	1.8135

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	110.846	C1	C2	H7	110.837
C1	C2	H8	112.989	C2	C1	Cl3	110.846
C2	C1	H5	110.837	C2	C1	H6	112.989
Cl3	C1	H5	104.499	Cl3	C1	H6	105.625
Cl4	C2	H7	104.499	Cl4	C2	H8	105.625
H5	C1	H6	111.592	H7	C2	H8	111.592

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.485
2	C	-0.485
3	Cl	-0.035
4	Cl	-0.035
5	H	0.254
6	H	0.265
7	H	0.254
8	H	0.265

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	3.511	3.511
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.645	1.707	0.000
y	1.707	-43.708	0.000
z	0.000	0.000	-35.511

Traceless
	x	y	z
x	1.965	1.707	0.000
y	1.707	-7.130	0.000
z	0.000	0.000	5.165

Polar
3z²-r²	10.330
x²-y²	6.063
xy	1.707
xz	0.000
yz	0.000

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

	x	y	z
x	4.014	-0.867	0.000
y	-0.867	6.566	0.000
z	0.000	0.000	6.215

<r²> (average value of r²) Å²

<r²>	174.940
(<r²>)^1/2	13.226

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

using model chemistry: BLYP/3-21G

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: BLYP/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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