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/TZVP

	hartrees
Energy at 0K	-999.099380
Energy at 298.15K	-999.104028
HF Energy	-999.099380
Nuclear repulsion energy	192.707657

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3105	2998	0.00
2	A_g	1497	1445	0.00
3	A_g	1343	1297	0.00
4	A_g	1064	1027	0.00
5	A_g	741	716	0.00
6	A_g	294	284	0.00
7	A_u	3184	3074	3.62
8	A_u	1143	1104	1.86
9	A_u	787	760	2.21
10	A_u	119	114	7.38
11	B_g	3161	3052	0.00
12	B_g	1300	1255	0.00
13	B_g	1009	974	0.00
14	B_u	3114	3006	14.70
15	B_u	1498	1446	6.52
16	B_u	1269	1225	41.64
17	B_u	696	672	108.89
18	B_u	213	206	10.87

Unscaled Zero Point Vibrational Energy (zpe) 12768.9 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 12327.1 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 B3LYP/TZVP

A	B	C
0.97377	0.04895	0.04745

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.478	0.585	0.000
C2	-0.478	-0.585	0.000
Cl3	-0.478	2.137	0.000
Cl4	0.478	-2.137	0.000
H5	1.101	0.597	0.890
H6	1.101	0.597	-0.890
H7	-1.101	-0.597	0.890
H8	-1.101	-0.597	-0.890

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5108	1.8230	2.7214	1.0860	1.0860	2.1639	2.1639
C2	1.5108		2.7214	1.8230	2.1639	2.1639	1.0860	1.0860
Cl3	1.8230	2.7214		4.3790	2.3782	2.3782	2.9415	2.9415
Cl4	2.7214	1.8230	4.3790		2.9415	2.9415	2.3782	2.3782
H5	1.0860	2.1639	2.3782	2.9415		1.7790	2.5053	3.0727
H6	1.0860	2.1639	2.3782	2.9415	1.7790		3.0727	2.5053
H7	2.1639	1.0860	2.9415	2.3782	2.5053	3.0727		1.7790
H8	2.1639	1.0860	2.9415	2.3782	3.0727	2.5053	1.7790

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	109.072	C1	C2	H7	111.838
C1	C2	H8	111.838	C2	C1	Cl3	109.072
C2	C1	H5	111.838	C2	C1	H6	111.838
Cl3	C1	H5	106.931	Cl3	C1	H6	106.931
Cl4	C2	H7	106.931	Cl4	C2	H8	106.931
H5	C1	H6	109.984	H7	C2	H8	109.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	-0.200
3	Cl	-0.132
4	Cl	-0.132
5	H	0.166
6	H	0.166
7	H	0.166
8	H	0.166

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	-37.542	2.121	0.000
y	2.121	-45.747	0.000
z	0.000	0.000	-37.816

Traceless
	x	y	z
x	4.240	2.121	0.000
y	2.121	-8.068	0.000
z	0.000	0.000	3.829

Polar
3z²-r²	7.658
x²-y²	8.205
xy	2.121
xz	0.000
yz	0.000

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

	x	y	z
x	5.928	-1.500	0.000
y	-1.500	9.596	0.000
z	0.000	0.000	5.012

<r²> (average value of r²) Å²

<r²>	204.497
(<r²>)^1/2	14.300

Conformer 2 (C2)

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Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-999.096573
Energy at 298.15K	-999.101359
HF Energy	-999.096573
Nuclear repulsion energy	199.924831

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3034	0.53
2	A	3088	2981	22.45
3	A	1475	1424	0.98
4	A	1349	1302	21.52
5	A	1229	1187	1.11
6	A	1048	1012	1.17
7	A	951	918	11.40
8	A	645	623	22.58
9	A	260	251	0.91
10	A	112	108	1.02
11	B	3157	3048	5.00
12	B	3080	2973	2.91
13	B	1471	1420	12.15
14	B	1326	1280	46.92
15	B	1163	1122	1.11
16	B	895	865	18.97
17	B	669	645	30.76
18	B	407	393	9.78

Unscaled Zero Point Vibrational Energy (zpe) 12733.1 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 12292.5 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/TZVP

A	B	C
0.33192	0.07172	0.06260

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.692	0.898
C2	-0.299	-0.692	0.898
Cl3	-0.299	1.722	-0.472
Cl4	0.299	-1.722	-0.472
H5	0.013	1.207	1.814
H6	1.383	0.662	0.820
H7	-0.013	-1.207	1.814
H8	-1.383	-0.662	0.820

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5080	1.8150	2.7758	1.0894	1.0867	2.1316	2.1605
C2	1.5080		2.7758	1.8150	2.1316	2.1605	1.0894	1.0867
Cl3	1.8150	2.7758		3.4964	2.3640	2.3711	3.7266	2.9206
Cl4	2.7758	1.8150	3.4964		3.7266	2.9206	2.3640	2.3711
H5	1.0894	2.1316	2.3640	3.7266		1.7776	2.4138	2.5353
H6	1.0867	2.1605	2.3711	2.9206	1.7776		2.5353	3.0660
H7	2.1316	1.0894	3.7266	2.3640	2.4138	2.5353		1.7776
H8	2.1605	1.0867	2.9206	2.3711	2.5353	3.0660	1.7776

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	112.979	C1	C2	H7	109.241
C1	C2	H8	111.719	C2	C1	Cl3	112.979
C2	C1	H5	109.241	C2	C1	H6	111.719
Cl3	C1	H5	106.265	Cl3	C1	H6	106.906
Cl4	C2	H7	106.265	Cl4	C2	H8	106.906
H5	C1	H6	109.543	H7	C2	H8	109.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.200
2	C	-0.200
3	Cl	-0.121
4	Cl	-0.121
5	H	0.156
6	H	0.166
7	H	0.156
8	H	0.166

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	2.909	2.909
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.709	1.266	0.000
y	1.266	-42.890	0.000
z	0.000	0.000	-35.510

Traceless
	x	y	z
x	1.491	1.266	0.000
y	1.266	-6.281	0.000
z	0.000	0.000	4.790

Polar
3z²-r²	9.579
x²-y²	5.181
xy	1.266
xz	0.000
yz	0.000

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

	x	y	z
x	5.374	-0.585	0.000
y	-0.585	7.538	0.000
z	0.000	0.000	7.039

<r²> (average value of r²) Å²

<r²>	167.680
(<r²>)^1/2	12.949

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

using model chemistry: B3LYP/TZVP

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/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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