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 B97D3/TZVP

	hartrees
Energy at 0K	-999.075382
Energy at 298.15K	-999.079960
HF Energy	-999.075382
Nuclear repulsion energy	192.311043

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3052	3008	0.00
2	A_g	1466	1445	0.00
3	A_g	1310	1292	0.00
4	A_g	1041	1026	0.00
5	A_g	705	695	0.00
6	A_g	287	283	0.00
7	A_u	3135	3090	6.83
8	A_u	1118	1102	1.92
9	A_u	773	762	2.20
10	A_u	117	116	7.03
11	B_g	3111	3066	0.00
12	B_g	1273	1255	0.00
13	B_g	988	973	0.00
14	B_u	3061	3017	19.20
15	B_u	1466	1445	5.10
16	B_u	1239	1221	40.46
17	B_u	663	653	116.19
18	B_u	209	206	11.17

Unscaled Zero Point Vibrational Energy (zpe) 12507.0 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12326.9 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 B97D3/TZVP

A	B	C
0.96463	0.04884	0.04732

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.481	0.584	0.000
C2	-0.481	-0.584	0.000
Cl3	-0.481	2.139	0.000
Cl4	0.481	-2.139	0.000
H5	1.105	0.595	0.894
H6	1.105	0.595	-0.894
H7	-1.105	-0.595	0.894
H8	-1.105	-0.595	-0.894

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5136	1.8284	2.7230	1.0905	1.0905	2.1696	2.1696
C2	1.5136		2.7230	1.8284	2.1696	2.1696	1.0905	1.0905
Cl3	1.8284	2.7230		4.3845	2.3872	2.3872	2.9435	2.9435
Cl4	2.7230	1.8284	4.3845		2.9435	2.9435	2.3872	2.3872
H5	1.0905	2.1696	2.3872	2.9435		1.7883	2.5106	3.0824
H6	1.0905	2.1696	2.3872	2.9435	1.7883		3.0824	2.5106
H7	2.1696	1.0905	2.9435	2.3872	2.5106	3.0824		1.7883
H8	2.1696	1.0905	2.9435	2.3872	3.0824	2.5106	1.7883

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	108.767	C1	C2	H7	111.820
C1	C2	H8	111.820	C2	C1	Cl3	108.767
C2	C1	H5	111.820	C2	C1	H6	111.820
Cl3	C1	H5	107.011	Cl3	C1	H6	107.011
Cl4	C2	H7	107.011	Cl4	C2	H8	107.011
H5	C1	H6	110.166	H7	C2	H8	110.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.189
3	Cl	-0.134
4	Cl	-0.134
5	H	0.161
6	H	0.161
7	H	0.161
8	H	0.161

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	-37.238	2.058	0.000
y	2.058	-45.283	0.000
z	0.000	0.000	-37.524

Traceless
	x	y	z
x	4.165	2.058	0.000
y	2.058	-7.902	0.000
z	0.000	0.000	3.737

Polar
3z²-r²	7.473
x²-y²	8.044
xy	2.058
xz	0.000
yz	0.000

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

	x	y	z
x	6.017	-1.510	0.000
y	-1.510	9.901	0.000
z	0.000	0.000	5.082

<r²> (average value of r²) Å²

<r²>	204.769
(<r²>)^1/2	14.310

Conformer 2 (C2)

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Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-999.072852
Energy at 298.15K	-999.077574
HF Energy	-999.072852
Nuclear repulsion energy	199.661058

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3046	0.90
2	A	3032	2988	27.92
3	A	1442	1421	0.85
4	A	1317	1298	20.97
5	A	1201	1184	1.38
6	A	1024	1009	1.18
7	A	928	914	11.54
8	A	622	613	23.46
9	A	256	253	0.95
10	A	113	111	0.93
11	B	3106	3061	8.38
12	B	3023	2980	3.73
13	B	1438	1417	10.85
14	B	1293	1274	47.27
15	B	1137	1121	1.12
16	B	874	861	19.15
17	B	642	633	33.04
18	B	400	394	10.54

Unscaled Zero Point Vibrational Energy (zpe) 12468.7 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12289.1 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 B97D3/TZVP

A	B	C
0.32917	0.07180	0.06258

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

Geometric Data calculated at B97D3/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.693	0.902
C2	-0.299	-0.693	0.902
Cl3	-0.299	1.721	-0.474
Cl4	0.299	-1.721	-0.474
H5	0.009	1.210	1.821
H6	1.387	0.663	0.825
H7	-0.009	-1.210	1.821
H8	-1.387	-0.663	0.825

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5102	1.8184	2.7786	1.0942	1.0911	2.1364	2.1656
C2	1.5102		2.7786	1.8184	2.1364	2.1656	1.0942	1.0911
Cl3	1.8184	2.7786		3.4935	2.3713	2.3772	3.7342	2.9249
Cl4	2.7786	1.8184	3.4935		3.7342	2.9249	2.3713	2.3772
H5	1.0942	2.1364	2.3713	3.7342		1.7866	2.4208	2.5398
H6	1.0911	2.1656	2.3772	2.9249	1.7866		2.5398	3.0752
H7	2.1364	1.0942	3.7342	2.3713	2.4208	2.5398		1.7866
H8	2.1656	1.0911	2.9249	2.3772	2.5398	3.0752	1.7866

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	112.855	C1	C2	H7	109.186
C1	C2	H8	111.702	C2	C1	Cl3	112.855
C2	C1	H5	109.186	C2	C1	H6	111.702
Cl3	C1	H5	106.333	Cl3	C1	H6	106.908
Cl4	C2	H7	106.333	Cl4	C2	H8	106.908
H5	C1	H6	109.681	H7	C2	H8	109.681

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.187
3	Cl	-0.123
4	Cl	-0.123
5	H	0.149
6	H	0.161
7	H	0.149
8	H	0.161

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	2.868	2.868
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.410	1.231	0.000
y	1.231	-42.497	0.000
z	0.000	0.000	-35.198

Traceless
	x	y	z
x	1.437	1.231	0.000
y	1.231	-6.193	0.000
z	0.000	0.000	4.755

Polar
3z²-r²	9.510
x²-y²	5.087
xy	1.231
xz	0.000
yz	0.000

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

	x	y	z
x	5.448	-0.574	0.000
y	-0.574	7.712	0.000
z	0.000	0.000	7.148

<r²> (average value of r²) Å²

<r²>	167.591
(<r²>)^1/2	12.946

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

using model chemistry: B97D3/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: B97D3/TZVP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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