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/3-21G

	hartrees
Energy at 0K	-994.191345
Energy at 298.15K	-994.195883
Nuclear repulsion energy	187.982574

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3154	3043	0.00
2	A_g	1536	1482	0.00
3	A_g	1321	1275	0.00
4	A_g	1060	1023	0.00
5	A_g	676	652	0.00
6	A_g	280	271	0.00
7	A_u	3246	3133	0.38
8	A_u	1138	1098	0.52
9	A_u	795	767	5.57
10	A_u	111	107	10.12
11	B_g	3222	3109	0.00
12	B_g	1325	1278	0.00
13	B_g	973	939	0.00
14	B_u	3163	3052	3.17
15	B_u	1536	1482	14.94
16	B_u	1260	1216	30.29
17	B_u	641	619	113.68
18	B_u	204	197	14.09

Unscaled Zero Point Vibrational Energy (zpe) 12821.3 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12371.3 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/3-21G

A	B	C
0.93322	0.04659	0.04516

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.754	0.000
C2	0.000	-0.754	0.000
Cl3	-1.830	1.305	0.000
Cl4	1.830	-1.305	0.000
H5	0.434	1.179	0.901
H6	0.434	1.179	-0.901
H7	-0.434	-1.179	0.901
H8	-0.434	-1.179	-0.901

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5089	1.9111	2.7548	1.0866	1.0866	2.1766	2.1766
C2	1.5089		2.7548	1.9111	2.1766	2.1766	1.0866	1.0866
Cl3	1.9111	2.7548		4.4951	2.4406	2.4406	2.9877	2.9877
Cl4	2.7548	1.9111	4.4951		2.9877	2.9877	2.4406	2.4406
H5	1.0866	2.1766	2.4406	2.9877		1.8023	2.5123	3.0919
H6	1.0866	2.1766	2.4406	2.9877	1.8023		3.0919	2.5123
H7	2.1766	1.0866	2.9877	2.4406	2.5123	3.0919		1.8023
H8	2.1766	1.0866	2.9877	2.4406	3.0919	2.5123	1.8023

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	106.727	C1	C2	H7	112.978
C1	C2	H8	112.978	C2	C1	Cl3	106.727
C2	C1	H5	112.978	C2	C1	H6	112.978
Cl3	C1	H5	105.694	Cl3	C1	H6	105.694
Cl4	C2	H7	105.694	Cl4	C2	H8	105.694
H5	C1	H6	112.060	H7	C2	H8	112.060

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken	ESP
1	C	-0.513	-0.157
2	C	-0.513	-0.152
3	Cl	-0.045	-0.200
4	Cl	-0.045	-0.201
5	H	0.279	0.178
6	H	0.279	0.178
7	H	0.279	0.177
8	H	0.279	0.177

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	-0.002	0.001	0.000	0.002

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.480	5.767	0.000
y	5.767	-40.541	0.000
z	0.000	0.000	-37.761

Traceless
	x	y	z
x	-6.329	5.767	0.000
y	5.767	1.079	0.000
z	0.000	0.000	5.250

Polar
3z²-r²	10.500
x²-y²	-4.939
xy	5.767
xz	0.000
yz	0.000

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

	x	y	z
x	8.837	-2.544	0.000
y	-2.544	5.103	0.000
z	0.000	0.000	3.457

<r²> (average value of r²) Å²

<r²>	213.912
(<r²>)^1/2	14.626

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-994.187563
Energy at 298.15K	-994.192262
HF Energy	-994.187563
Nuclear repulsion energy	196.202551

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3200	3087	0.03
2	A	3131	3021	6.54
3	A	1513	1460	1.12
4	A	1347	1299	16.59
5	A	1227	1184	0.61
6	A	1041	1004	2.80
7	A	931	899	12.83
8	A	601	580	23.05
9	A	261	252	1.58
10	A	103	99	1.34
11	B	3214	3101	0.33
12	B	3123	3013	1.17
13	B	1518	1464	18.80
14	B	1326	1280	37.71
15	B	1169	1128	0.77
16	B	884	853	21.21
17	B	621	600	30.72
18	B	398	384	11.89

Unscaled Zero Point Vibrational Energy (zpe) 12803.4 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 12354.0 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 B3LYP/3-21G

A	B	C
0.30266	0.07106	0.06132

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

Geometric Data calculated at B3LYP/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.321	0.682	0.953
C2	-0.321	-0.682	0.953
Cl3	-0.321	1.727	-0.494
Cl4	0.321	-1.727	-0.494
H5	0.044	1.242	1.847
H6	1.401	0.638	0.831
H7	-0.044	-1.242	1.847
H8	-1.401	-0.638	0.831

Atom - Atom Distances (Å)

	C1	C2	Cl3	Cl4	H5	H6	H7	H8
C1		1.5075	1.8965	2.8095	1.0908	1.0873	2.1525	2.1732
C2	1.5075		2.8095	1.8965	2.1525	2.1732	1.0908	1.0873
Cl3	1.8965	2.8095		3.5123	2.4184	2.4296	3.7903	2.9175
Cl4	2.8095	1.8965	3.5123		3.7903	2.9175	2.4184	2.4296
H5	1.0908	2.1525	2.4184	3.7903		1.7991	2.4848	2.5800
H6	1.0873	2.1732	2.4296	2.9175	1.7991		2.5800	3.0786
H7	2.1525	1.0908	3.7903	2.4184	2.4848	2.5800		1.7991
H8	2.1732	1.0873	2.9175	2.4296	2.5800	3.0786	1.7991

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	110.732	C1	C2	H7	110.863
C1	C2	H8	112.760	C2	C1	Cl3	110.732
C2	C1	H5	110.863	C2	C1	H6	112.760
Cl3	C1	H5	104.881	Cl3	C1	H6	105.819
Cl4	C2	H7	104.881	Cl4	C2	H8	105.819
H5	C1	H6	111.383	H7	C2	H8	111.383

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.524
2	C	-0.524
3	Cl	-0.026
4	Cl	-0.026
5	H	0.270
6	H	0.281
7	H	0.270
8	H	0.281

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	3.579	3.579
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.647	1.747	0.000
y	1.747	-43.799	0.000
z	0.000	0.000	-35.569

Traceless
	x	y	z
x	2.037	1.747	0.000
y	1.747	-7.191	0.000
z	0.000	0.000	5.154

Polar
3z²-r²	10.308
x²-y²	6.152
xy	1.747
xz	0.000
yz	0.000

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

	x	y	z
x	3.942	-0.862	0.000
y	-0.862	6.256	0.000
z	0.000	0.000	6.110

<r²> (average value of r²) Å²

<r²>	171.253
(<r²>)^1/2	13.086

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

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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