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 BLYP/6-311G*

	hartrees
Energy at 0K	-5226.891857
Energy at 298.15K	-5226.901854
HF Energy	-5226.891857
Nuclear repulsion energy	408.253298

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3039	3032	0.00
2	A_g	1465	1461	0.00
3	A_g	1251	1248	0.00
4	A_g	1026	1023	0.00
5	A_g	603	601	0.00
6	A_g	175	175	0.00
7	A_u	3121	3113	3.94
8	A_u	1079	1076	5.40
9	A_u	750	748	6.06
10	A_u	102	102	4.20
11	B_g	3097	3089	0.00
12	B_g	1264	1261	0.00
13	B_g	919	917	0.00
14	B_u	3048	3040	9.81
15	B_u	1461	1458	6.70
16	B_u	1187	1184	61.79
17	B_u	532	530	89.31
18	B_u	172	172	8.10

Unscaled Zero Point Vibrational Energy (zpe) 12144.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12113.8 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 BLYP/6-311G*

A	B	C
0.93070	0.01880	0.01856

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.501	0.568	0.000
C2	-0.501	-0.568	0.000
Br3	-0.501	2.318	0.000
Br4	0.501	-2.318	0.000
H5	1.124	0.585	0.897
H6	1.124	0.585	-0.897
H7	-1.124	-0.585	0.897
H8	-1.124	-0.585	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5146	2.0169	2.8864	1.0928	1.0928	2.1853	2.1853
C2	1.5146		2.8864	2.0169	2.1853	2.1853	1.0928	1.0928
Br3	2.0169	2.8864		4.7438	2.5401	2.5401	3.1020	3.1020
Br4	2.8864	2.0169	4.7438		3.1020	3.1020	2.5401	2.5401
H5	1.0928	2.1853	2.5401	3.1020		1.7950	2.5344	3.1057
H6	1.0928	2.1853	2.5401	3.1020	1.7950		3.1057	2.5344
H7	2.1853	1.0928	3.1020	2.5401	2.5344	3.1057		1.7950
H8	2.1853	1.0928	3.1020	2.5401	3.1057	2.5344	1.7950

picture of Ethane, 1,2-dibromo- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	108.800	C1	C2	H7	112.881
C1	C2	H8	112.881	C2	C1	Br3	108.800
C2	C1	H5	112.881	C2	C1	H6	112.881
Br3	C1	H5	105.662	Br3	C1	H6	105.662
Br4	C2	H7	105.662	Br4	C2	H8	105.662
H5	C1	H6	110.423	H7	C2	H8	110.423

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.470
2	C	-0.470
3	Br	-0.052
4	Br	-0.052
5	H	0.261
6	H	0.261
7	H	0.261
8	H	0.261

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	-49.394	1.298	0.000
y	1.298	-56.364	0.000
z	0.000	0.000	-50.048

Traceless
	x	y	z
x	3.812	1.298	0.000
y	1.298	-6.643	0.000
z	0.000	0.000	2.831

Polar
3z²-r²	5.661
x²-y²	6.970
xy	1.298
xz	0.000
yz	0.000

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

	x	y	z
x	6.898	-2.304	0.000
y	-2.304	14.236	0.000
z	0.000	0.000	5.578

<r²> (average value of r²) Å²

<r²>	442.786
(<r²>)^1/2	21.042

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-5226.887286
Energy at 298.15K
HF Energy	-5226.887286
Nuclear repulsion energy	439.951982

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3071	3063	0.05	108.44	0.74	0.85
2	A	3011	3003	19.96	262.82	0.02	0.04
3	A	1441	1438	1.00	4.14	0.70	0.82
4	A	1280	1276	25.08	5.76	0.58	0.73
5	A	1158	1156	3.76	18.51	0.75	0.86
6	A	998	995	1.01	3.77	0.50	0.67
7	A	875	873	10.26	11.87	0.43	0.60
8	A	507	506	9.27	17.74	0.07	0.14
9	A	219	219	1.33	2.34	0.40	0.58
10	A	73	73	0.21	1.68	0.72	0.84
11	B	3085	3078	4.98	27.60	0.75	0.86
12	B	3001	2994	2.40	74.00	0.75	0.86
13	B	1436	1433	11.48	16.00	0.75	0.86
14	B	1249	1246	81.65	2.82	0.75	0.86
15	B	1096	1094	3.73	6.30	0.75	0.86
16	B	822	820	24.86	1.36	0.75	0.86
17	B	541	539	20.82	11.14	0.75	0.86
18	B	338	337	8.26	3.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12100.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12070.4 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 BLYP/6-311G*

A	B	C
0.24878	0.02879	0.02652

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.690	1.195
C2	-0.315	-0.690	1.195
Br3	-0.315	1.864	-0.297
Br4	0.315	-1.864	-0.297
H5	0.034	1.223	2.112
H6	1.405	0.655	1.110
H7	-0.034	-1.223	2.112
H8	-1.405	-0.655	1.110

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5173	2.0001	2.9574	1.0974	1.0936	2.1498	2.1852
C2	1.5173		2.9574	2.0001	2.1498	2.1852	1.0974	1.0936
Br3	2.0001	2.9574		3.7804	2.5170	2.5301	3.9253	3.0836
Br4	2.9574	2.0001	3.7804		3.9253	3.0836	2.5170	2.5301
H5	1.0974	2.1498	2.5170	3.9253		1.7908	2.4463	2.5689
H6	1.0936	2.1852	2.5301	3.0836	1.7908		2.5689	3.1002
H7	2.1498	1.0974	3.9253	2.5170	2.4463	2.5689		1.7908
H8	2.1852	1.0936	3.0836	2.5301	2.5689	3.1002	1.7908

picture of Ethane, 1,2-dibromo- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	Br4	113.741	C1	C2	H7	109.561
C1	C2	H8	112.633	C2	C1	Br3	113.741
C2	C1	H5	109.561	C2	C1	H6	112.633
Br3	C1	H5	104.926	Br3	C1	H6	105.989
Br4	C2	H7	104.926	Br4	C2	H8	105.989
H5	C1	H6	109.640	H7	C2	H8	109.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.471
2	C	-0.471
3	Br	-0.039
4	Br	-0.039
5	H	0.249
6	H	0.261
7	H	0.249
8	H	0.261

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	2.671	2.671
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.774	0.847	0.000
y	0.847	-54.384	0.000
z	0.000	0.000	-45.493

Traceless
	x	y	z
x	0.165	0.847	0.000
y	0.847	-6.750	0.000
z	0.000	0.000	6.586

Polar
3z²-r²	13.171
x²-y²	4.610
xy	0.847
xz	0.000
yz	0.000

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

	x	y	z
x	6.095	-0.885	0.000
y	-0.885	9.992	0.000
z	0.000	0.000	8.467

<r²> (average value of r²) Å²

<r²>	330.647
(<r²>)^1/2	18.184

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: BLYP/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

All results from a given calculation for CH₂BrCH₂Br (Ethane, 1,2-dibromo-)