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/STO-3G

	hartrees
Energy at 0K	-987.891980
Energy at 298.15K	-987.896339
Nuclear repulsion energy	187.397096

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3245	3002	0.00
2	A_g	1568	1450	0.00
3	A_g	1363	1261	0.00
4	A_g	1054	975	0.00
5	A_g	803	742	0.00
6	A_g	284	263	0.00
7	A_u	3378	3125	0.11
8	A_u	1153	1067	0.69
9	A_u	783	725	2.77
10	A_u	98	91	8.45
11	B_g	3362	3111	0.00
12	B_g	1318	1219	0.00
13	B_g	1004	929	0.00
14	B_u	3252	3009	1.67
15	B_u	1574	1456	2.73
16	B_u	1278	1182	23.97
17	B_u	779	720	57.83
18	B_u	197	182	11.95

Unscaled Zero Point Vibrational Energy (zpe) 13245.8 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 12255.0 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 BLYP/STO-3G

A	B	C
0.91592	0.04631	0.04487

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.607	0.000
C2	-0.494	-0.607	0.000
Cl3	-0.494	2.196	0.000
Cl4	0.494	-2.196	0.000
H5	1.132	0.614	0.913
H6	1.132	0.614	-0.913
H7	-1.132	-0.614	0.913
H8	-1.132	-0.614	-0.913

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5659	1.8710	2.8033	1.1134	1.1134	2.2286	2.2286
C2	1.5659		2.8033	1.8710	2.2286	2.2286	1.1134	1.1134
Cl3	1.8710	2.8033		4.5018	2.4455	2.4455	3.0221	3.0221
Cl4	2.8033	1.8710	4.5018		3.0221	3.0221	2.4455	2.4455
H5	1.1134	2.2286	2.4455	3.0221		1.8255	2.5746	3.1561
H6	1.1134	2.2286	2.4455	3.0221	1.8255		3.1561	2.5746
H7	2.2286	1.1134	3.0221	2.4455	2.5746	3.1561		1.8255
H8	2.2286	1.1134	3.0221	2.4455	3.1561	2.5746	1.8255

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	108.981	C1	C2	H7	111.452
C1	C2	H8	111.452	C2	C1	Cl3	108.981
C2	C1	H5	111.452	C2	C1	H6	111.452
Cl3	C1	H5	107.320	Cl3	C1	H6	107.320
Cl4	C2	H7	107.320	Cl4	C2	H8	107.320
H5	C1	H6	110.132	H7	C2	H8	110.132

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.093
2	C	-0.093
3	Cl	-0.142
4	Cl	-0.142
5	H	0.117
6	H	0.117
7	H	0.117
8	H	0.117

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	-34.682	2.838	0.000
y	2.838	-44.399	0.000
z	0.000	0.000	-34.762

Traceless
	x	y	z
x	4.898	2.838	0.000
y	2.838	-9.676	0.000
z	0.000	0.000	4.778

Polar
3z²-r²	9.556
x²-y²	9.717
xy	2.838
xz	0.000
yz	0.000

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

	x	y	z
x	2.514	-1.490	0.000
y	-1.490	5.290	0.000
z	0.000	0.000	1.711

<r²> (average value of r²) Å²

<r²>	213.281
(<r²>)^1/2	14.604

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-987.889363
Energy at 298.15K	-987.893840
HF Energy	-987.889363
Nuclear repulsion energy	194.957758

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3096	0.10
2	A	3230	2988	0.11
3	A	1557	1440	0.01
4	A	1372	1270	9.85
5	A	1234	1142	0.23
6	A	1049	971	1.79
7	A	967	895	7.93
8	A	702	650	9.59
9	A	234	217	1.03
10	A	87	81	1.71
11	B	3355	3104	0.76
12	B	3228	2986	0.02
13	B	1549	1433	3.10
14	B	1355	1254	37.83
15	B	1176	1088	0.83
16	B	911	843	11.87
17	B	732	677	12.02
18	B	389	360	7.90

Unscaled Zero Point Vibrational Energy (zpe) 13236.7 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 12246.6 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/STO-3G

A	B	C
0.30808	0.06917	0.06005

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.310	0.720	0.934
C2	-0.310	-0.720	0.934
Cl3	-0.310	1.750	-0.490
Cl4	0.310	-1.750	-0.490
H5	0.013	1.250	1.870
H6	1.420	0.682	0.858
H7	-0.013	-1.250	1.870
H8	-1.420	-0.682	0.858

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5672	1.8634	2.8508	1.1157	1.1135	2.2043	2.2276
C2	1.5672		2.8508	1.8634	2.2043	2.2276	1.1157	1.1135
Cl3	1.8634	2.8508		3.5538	2.4340	2.4388	3.8282	2.9940
Cl4	2.8508	1.8634	3.5538		3.8282	2.9940	2.4340	2.4388
H5	1.1157	2.2043	2.4340	3.8282		1.8239	2.4995	2.6094
H6	1.1135	2.2276	2.4388	2.9940	1.8239		2.6094	3.1504
H7	2.2043	1.1157	3.8282	2.4340	2.4995	2.6094		1.8239
H8	2.2276	1.1135	2.9940	2.4388	2.6094	3.1504	1.8239

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	112.114	C1	C2	H7	109.338
C1	C2	H8	111.275	C2	C1	Cl3	112.114
C2	C1	H5	109.338	C2	C1	H6	111.275
Cl3	C1	H5	106.874	Cl3	C1	H6	107.316
Cl4	C2	H7	106.874	Cl4	C2	H8	107.316
H5	C1	H6	109.803	H7	C2	H8	109.803

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	Cl	-0.137
4	Cl	-0.137
5	H	0.113
6	H	0.118
7	H	0.113
8	H	0.118

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	3.156	3.156
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.722	1.567	0.000
y	1.567	-40.307	0.000
z	0.000	0.000	-33.111

Traceless
	x	y	z
x	1.987	1.567	0.000
y	1.567	-6.391	0.000
z	0.000	0.000	4.404

Polar
3z²-r²	8.807
x²-y²	5.585
xy	1.567
xz	0.000
yz	0.000

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

	x	y	z
x	2.015	-0.591	0.000
y	-0.591	3.427	0.000
z	0.000	0.000	3.519

<r²> (average value of r²) Å²

<r²>	172.424
(<r²>)^1/2	13.131

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

using model chemistry: BLYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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