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/Def2TZVPP

	hartrees
Energy at 0K	-999.114598
Energy at 298.15K	-999.119238
HF Energy	-999.114598
Nuclear repulsion energy	193.750747

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	2981	0.00
2	A_g	1493	1437	0.00
3	A_g	1331	1281	0.00
4	A_g	1061	1021	0.00
5	A_g	748	720	0.00
6	A_g	296	285	0.00
7	A_u	3173	3054	3.30
8	A_u	1139	1096	1.61
9	A_u	779	750	2.51
10	A_u	116	112	6.58
11	B_g	3149	3032	0.00
12	B_g	1296	1247	0.00
13	B_g	1006	968	0.00
14	B_u	3105	2989	14.83
15	B_u	1497	1441	7.32
16	B_u	1255	1208	33.04
17	B_u	703	677	100.52
18	B_u	215	207	9.15

Unscaled Zero Point Vibrational Energy (zpe) 12727.6 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12251.6 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/Def2TZVPP

A	B	C
0.97934	0.04952	0.04799

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.472	0.593	0.000
C2	-0.472	-0.593	0.000
Cl3	-0.472	2.122	0.000
Cl4	0.472	-2.122	0.000
H5	1.101	0.595	0.886
H6	1.101	0.595	-0.886
H7	-1.101	-0.595	0.886
H8	-1.101	-0.595	-0.886

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5161	1.7973	2.7146	1.0863	1.0863	2.1615	2.1615
C2	1.5161		2.7146	1.7973	2.1615	2.1615	1.0863	1.0863
Cl3	1.7973	2.7146		4.3475	2.3647	2.3647	2.9260	2.9260
Cl4	2.7146	1.7973	4.3475		2.9260	2.9260	2.3647	2.3647
H5	1.0863	2.1615	2.3647	2.9260		1.7714	2.5036	3.0669
H6	1.0863	2.1615	2.3647	2.9260	1.7714		3.0669	2.5036
H7	2.1615	1.0863	2.9260	2.3647	2.5036	3.0669		1.7714
H8	2.1615	1.0863	2.9260	2.3647	3.0669	2.5036	1.7714

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	109.736	C1	C2	H7	111.249
C1	C2	H8	111.249	C2	C1	Cl3	109.736
C2	C1	H5	111.249	C2	C1	H6	111.249
Cl3	C1	H5	107.612	Cl3	C1	H6	107.612
Cl4	C2	H7	107.612	Cl4	C2	H8	107.612
H5	C1	H6	109.247	H7	C2	H8	109.247

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.091
3	Cl	-0.164
4	Cl	-0.164
5	H	0.127
6	H	0.127
7	H	0.127
8	H	0.127

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	-37.421	1.945	0.000
y	1.945	-44.966	0.000
z	0.000	0.000	-37.680

Traceless
	x	y	z
x	3.901	1.945	0.000
y	1.945	-7.416	0.000
z	0.000	0.000	3.514

Polar
3z²-r²	7.028
x²-y²	7.545
xy	1.945
xz	0.000
yz	0.000

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

	x	y	z
x	6.517	-1.345	0.000
y	-1.345	10.073	0.000
z	0.000	0.000	5.625

<r²> (average value of r²) Å²

<r²>	202.296
(<r²>)^1/2	14.223

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-999.112055
Energy at 298.15K	-999.116836
HF Energy	-999.112055
Nuclear repulsion energy	201.118536

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3014	0.53
2	A	3079	2964	23.17
3	A	1472	1417	0.62
4	A	1339	1289	16.95
5	A	1226	1180	0.69
6	A	1045	1006	1.25
7	A	950	914	11.84
8	A	651	627	19.07
9	A	259	249	0.96
10	A	111	107	0.88
11	B	3145	3027	4.94
12	B	3071	2956	2.97
13	B	1472	1417	11.98
14	B	1318	1269	38.86
15	B	1162	1119	0.70
16	B	895	862	17.47
17	B	675	650	28.23
18	B	408	393	8.57

Unscaled Zero Point Vibrational Energy (zpe) 12704.4 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12229.3 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/Def2TZVPP

A	B	C
0.33546	0.07271	0.06347

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	0.696	0.889
C2	-0.297	-0.696	0.889
Cl3	-0.297	1.709	-0.468
Cl4	0.297	-1.709	-0.468
H5	0.013	1.204	1.809
H6	1.380	0.661	0.816
H7	-0.013	-1.204	1.809
H8	-1.380	-0.661	0.816

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5124	1.7949	2.7614	1.0887	1.0862	2.1336	2.1576
C2	1.5124		2.7614	1.7949	2.1336	2.1576	1.0887	1.0862
Cl3	1.7949	2.7614		3.4694	2.3531	2.3577	3.7088	2.9048
Cl4	2.7614	1.7949	3.4694		3.7088	2.9048	2.3531	2.3577
H5	1.0887	2.1336	2.3531	3.7088		1.7746	2.4089	2.5309
H6	1.0862	2.1576	2.3577	2.9048	1.7746		2.5309	3.0595
H7	2.1336	1.0887	3.7088	2.3531	2.4089	2.5309		1.7746
H8	2.1576	1.0862	2.9048	2.3577	2.5309	3.0595	1.7746

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	112.940	C1	C2	H7	109.134
C1	C2	H8	111.191	C2	C1	Cl3	112.940
C2	C1	H5	109.134	C2	C1	H6	111.191
Cl3	C1	H5	106.806	Cl3	C1	H6	107.263
Cl4	C2	H7	106.806	Cl4	C2	H8	107.263
H5	C1	H6	109.364	H7	C2	H8	109.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.082
2	C	-0.082
3	Cl	-0.156
4	Cl	-0.156
5	H	0.117
6	H	0.121
7	H	0.117
8	H	0.121

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	2.699	2.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.590	1.171	0.000
y	1.171	-42.404	0.000
z	0.000	0.000	-35.480

Traceless
	x	y	z
x	1.352	1.171	0.000
y	1.171	-5.869	0.000
z	0.000	0.000	4.517

Polar
3z²-r²	9.033
x²-y²	4.814
xy	1.171
xz	0.000
yz	0.000

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

	x	y	z
x	5.979	-0.513	0.000
y	-0.513	8.198	0.000
z	0.000	0.000	7.471

<r²> (average value of r²) Å²

<r²>	165.711
(<r²>)^1/2	12.873

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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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