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 B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-999.125623
Energy at 298.15K	-999.130263
HF Energy	-999.125623
Nuclear repulsion energy	193.430437

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3096	2993	0.00
2	A_g	1493	1444	0.00
3	A_g	1327	1283	0.00
4	A_g	1061	1025	0.00
5	A_g	743	718	0.00
6	A_g	295	285	0.00
7	A_u	3171	3066	3.36
8	A_u	1135	1098	1.39
9	A_u	781	755	2.55
10	A_u	114	111	6.93
11	B_g	3148	3043	0.00
12	B_g	1295	1252	0.00
13	B_g	1005	972	0.00
14	B_u	3105	3001	14.41
15	B_u	1496	1447	6.97
16	B_u	1253	1212	31.27
17	B_u	698	675	101.97
18	B_u	213	206	9.56

Unscaled Zero Point Vibrational Energy (zpe) 12713.8 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 12290.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.97703	0.04936	0.04783

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.477	0.586	0.000
C2	-0.477	-0.586	0.000
Cl3	-0.477	2.127	0.000
Cl4	0.477	-2.127	0.000
H5	1.100	0.598	0.888
H6	1.100	0.598	-0.888
H7	-1.100	-0.598	0.888
H8	-1.100	-0.598	-0.888

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5107	1.8122	2.7135	1.0851	1.0851	2.1624	2.1624
C2	1.5107		2.7135	1.8122	2.1624	2.1624	1.0851	1.0851
Cl3	1.8122	2.7135		4.3603	2.3694	2.3694	2.9333	2.9333
Cl4	2.7135	1.8122	4.3603		2.9333	2.9333	2.3694	2.3694
H5	1.0851	2.1624	2.3694	2.9333		1.7760	2.5041	3.0699
H6	1.0851	2.1624	2.3694	2.9333	1.7760		3.0699	2.5041
H7	2.1624	1.0851	2.9333	2.3694	2.5041	3.0699		1.7760
H8	2.1624	1.0851	2.9333	2.3694	3.0699	2.5041	1.7760

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	109.154	C1	C2	H7	111.772
C1	C2	H8	111.772	C2	C1	Cl3	109.154
C2	C1	H5	111.772	C2	C1	H6	111.772
Cl3	C1	H5	107.040	Cl3	C1	H6	107.040
Cl4	C2	H7	107.040	Cl4	C2	H8	107.040
H5	C1	H6	109.837	H7	C2	H8	109.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.107
3	Cl	-0.168
4	Cl	-0.168
5	H	0.138
6	H	0.138
7	H	0.138
8	H	0.138

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	-37.463	2.044	0.000
y	2.044	-45.199	0.000
z	0.000	0.000	-37.697

Traceless
	x	y	z
x	3.985	2.044	0.000
y	2.044	-7.619	0.000
z	0.000	0.000	3.634

Polar
3z²-r²	7.268
x²-y²	7.736
xy	2.044
xz	0.000
yz	0.000

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

	x	y	z
x	6.388	-1.417	0.000
y	-1.417	10.098	0.000
z	0.000	0.000	5.342

<r²> (average value of r²) Å²

<r²>	202.934
(<r²>)^1/2	14.245

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-999.123004
Energy at 298.15K	-999.127789
HF Energy	-999.123004
Nuclear repulsion energy	200.710230

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3027	0.42
2	A	3080	2977	22.98
3	A	1472	1423	0.66
4	A	1337	1292	16.54
5	A	1224	1183	0.60
6	A	1044	1009	1.39
7	A	948	916	12.05
8	A	648	626	19.02
9	A	260	251	1.02
10	A	111	107	0.92
11	B	3145	3040	4.86
12	B	3071	2969	2.86
13	B	1472	1423	11.95
14	B	1315	1272	39.27
15	B	1160	1121	0.59
16	B	894	865	17.48
17	B	671	648	29.53
18	B	407	393	8.75

Unscaled Zero Point Vibrational Energy (zpe) 12693.2 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 12270.5 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.33469	0.07231	0.06316

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.299	0.693	0.893
C2	-0.299	-0.693	0.893
Cl3	-0.299	1.714	-0.469
Cl4	0.299	-1.714	-0.469
H5	0.016	1.207	1.809
H6	1.381	0.661	0.813
H7	-0.016	-1.207	1.809
H8	-1.381	-0.661	0.813

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5086	1.8047	2.7655	1.0884	1.0858	2.1325	2.1595
C2	1.5086		2.7655	1.8047	2.1325	2.1595	1.0884	1.0858
Cl3	1.8047	2.7655		3.4805	2.3555	2.3618	3.7157	2.9089
Cl4	2.7655	1.8047	3.4805		3.7157	2.9089	2.3555	2.3618
H5	1.0884	2.1325	2.3555	3.7157		1.7757	2.4143	2.5370
H6	1.0858	2.1595	2.3618	2.9089	1.7757		2.5370	3.0632
H7	2.1325	1.0884	3.7157	2.3555	2.4143	2.5370		1.7757
H8	2.1595	1.0858	2.9089	2.3618	2.5370	3.0632	1.7757

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	112.861	C1	C2	H7	109.332
C1	C2	H8	111.646	C2	C1	Cl3	112.861
C2	C1	H5	109.332	C2	C1	H6	111.646
Cl3	C1	H5	106.363	Cl3	C1	H6	106.948
Cl4	C2	H7	106.363	Cl4	C2	H8	106.948
H5	C1	H6	109.509	H7	C2	H8	109.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.109
2	C	-0.109
3	Cl	-0.155
4	Cl	-0.155
5	H	0.131
6	H	0.134
7	H	0.131
8	H	0.134

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	2.766	2.766
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.609	1.210	0.000
y	1.210	-42.527	0.000
z	0.000	0.000	-35.512

Traceless
	x	y	z
x	1.411	1.210	0.000
y	1.210	-5.967	0.000
z	0.000	0.000	4.556

Polar
3z²-r²	9.112
x²-y²	4.918
xy	1.210
xz	0.000
yz	0.000

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

	x	y	z
x	5.762	-0.528	0.000
y	-0.528	8.079	0.000
z	0.000	0.000	7.341

<r²> (average value of r²) Å²

<r²>	166.401
(<r²>)^1/2	12.900

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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