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)

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Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.065825
Energy at 298.15K
HF Energy	-5227.065825
Nuclear repulsion energy	409.436521

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/aug-cc-pVTZ

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_g	3036	3026	0.00	165.37	0.02	0.04
2	A_g	1453	1448	0.00	5.21	0.75	0.86
3	A_g	1226	1221	0.00	66.52	0.28	0.44
4	A_g	1023	1020	0.00	16.32	0.64	0.78
5	A_g	601	599	0.00	160.79	0.26	0.41
6	A_g	175	174	0.00	7.26	0.22	0.36
7	A_u	3115	3105	0.08	0.00	0.00	0.00
8	A_u	1057	1054	2.06	0.00	0.00	0.00
9	A_u	742	740	3.30	0.00	0.00	0.00
10	A_u	97	97	4.14	0.00	0.00	0.00
11	B_g	3092	3081	0.00	71.78	0.75	0.86
12	B_g	1249	1244	0.00	1.45	0.75	0.86
13	B_g	907	904	0.00	0.79	0.75	0.86
14	B_u	3045	3035	3.75	0.00	0.00	0.00
15	B_u	1449	1444	5.46	0.00	0.00	0.00
16	B_u	1165	1161	51.31	0.00	0.00	0.00
17	B_u	531	529	87.44	0.00	0.00	0.00
18	B_u	169	169	7.52	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12066.1 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 12025.0 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 BLYP/aug-cc-pVTZ

A	B	C
0.93449	0.01892	0.01868

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.500	0.565	0.000
C2	-0.500	-0.565	0.000
Br3	-0.500	2.311	0.000
Br4	0.500	-2.311	0.000
H5	1.119	0.586	0.897
H6	1.119	0.586	-0.897
H7	-1.119	-0.586	0.897
H8	-1.119	-0.586	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5097	2.0126	2.8762	1.0896	1.0896	2.1801	2.1801
C2	1.5097		2.8762	2.0126	2.1801	2.1801	1.0896	1.0896
Br3	2.0126	2.8762		4.7293	2.5307	2.5307	3.0951	3.0951
Br4	2.8762	2.0126	4.7293		3.0951	3.0951	2.5307	2.5307
H5	1.0896	2.1801	2.5307	3.0951		1.7930	2.5270	3.0985
H6	1.0896	2.1801	2.5307	3.0951	1.7930		3.0985	2.5270
H7	2.1801	1.0896	3.0951	2.5307	2.5270	3.0985		1.7930
H8	2.1801	1.0896	3.0951	2.5307	3.0985	2.5270	1.7930

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	108.644	C1	C2	H7	113.012
C1	C2	H8	113.012	C2	C1	Br3	108.644
C2	C1	H5	113.012	C2	C1	H6	113.012
Br3	C1	H5	105.424	Br3	C1	H6	105.424
Br4	C2	H7	105.424	Br4	C2	H8	105.424
H5	C1	H6	110.727	H7	C2	H8	110.727

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.283
2	C	-0.283
3	Br	-0.109
4	Br	-0.109
5	H	0.196
6	H	0.196
7	H	0.196
8	H	0.196

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	-49.726	1.454	0.000
y	1.454	-56.800	0.000
z	0.000	0.000	-50.287

Traceless
	x	y	z
x	3.817	1.454	0.000
y	1.454	-6.793	0.000
z	0.000	0.000	2.976

Polar
3z²-r²	5.952
x²-y²	7.074
xy	1.454
xz	0.000
yz	0.000

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

	x	y	z
x	9.873	-1.817	0.000
y	-1.817	16.612	0.000
z	0.000	0.000	8.948

<r²> (average value of r²) Å²

<r²>	440.501
(<r²>)^1/2	20.988

Conformer 2 (C2)

Jump to S1C1

Energy calculated at BLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-5227.061555
Energy at 298.15K
HF Energy	-5227.061555
Nuclear repulsion energy	441.062126

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/aug-cc-pVTZ

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	3068	3057	0.06	84.25	0.73	0.84
2	A	3010	3000	13.06	296.02	0.02	0.05
3	A	1426	1422	0.66	2.86	0.75	0.86
4	A	1260	1256	17.06	7.89	0.12	0.22
5	A	1142	1138	1.30	6.63	0.75	0.86
6	A	993	990	2.10	1.99	0.40	0.57
7	A	867	864	7.63	6.57	0.21	0.35
8	A	508	506	7.96	25.06	0.05	0.09
9	A	216	215	1.42	2.22	0.16	0.27
10	A	71	71	0.23	0.87	0.59	0.74
11	B	3082	3071	0.75	25.57	0.75	0.86
12	B	3001	2991	1.73	51.28	0.75	0.86
13	B	1424	1419	10.30	9.58	0.75	0.86
14	B	1230	1226	75.11	5.24	0.75	0.86
15	B	1082	1079	1.13	1.08	0.75	0.86
16	B	817	814	19.84	0.82	0.75	0.86
17	B	540	538	19.82	8.26	0.75	0.86
18	B	336	335	7.81	2.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12036.7 cm^-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 11995.8 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/aug-cc-pVTZ

A	B	C
0.25074	0.02890	0.02664

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

Geometric Data calculated at BLYP/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.317	0.687	1.190
C2	-0.317	-0.687	1.190
Br3	-0.317	1.860	-0.295
Br4	0.317	-1.860	-0.295
H5	0.038	1.221	2.103
H6	1.402	0.651	1.095
H7	-0.038	-1.221	2.103
H8	-1.402	-0.651	1.095

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5128	1.9956	2.9481	1.0941	1.0905	2.1448	2.1805
C2	1.5128		2.9481	1.9956	2.1448	2.1805	1.0941	1.0905
Br3	1.9956	2.9481		3.7729	2.5077	2.5200	3.9143	3.0689
Br4	2.9481	1.9956	3.7729		3.9143	3.0689	2.5077	2.5200
H5	1.0941	2.1448	2.5077	3.9143		1.7893	2.4430	2.5683
H6	1.0905	2.1805	2.5200	3.0689	1.7893		2.5683	3.0925
H7	2.1448	1.0941	3.9143	2.5077	2.4430	2.5683		1.7893
H8	2.1805	1.0905	3.0689	2.5200	2.5683	3.0925	1.7893

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	113.632	C1	C2	H7	109.676
C1	C2	H8	112.770	C2	C1	Br3	113.632
C2	C1	H5	109.676	C2	C1	H6	112.770
Br3	C1	H5	104.708	Br3	C1	H6	105.714
Br4	C2	H7	104.708	Br4	C2	H8	105.714
H5	C1	H6	109.973	H7	C2	H8	109.973

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.287
2	C	-0.287
3	Br	-0.072
4	Br	-0.072
5	H	0.160
6	H	0.200
7	H	0.160
8	H	0.200

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	2.582	2.582
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.082	1.003	0.000
y	1.003	-54.978	0.000
z	0.000	0.000	-45.885

Traceless
	x	y	z
x	0.349	1.003	0.000
y	1.003	-6.995	0.000
z	0.000	0.000	6.646

Polar
3z²-r²	13.291
x²-y²	4.896
xy	1.003
xz	0.000
yz	0.000

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

	x	y	z
x	9.243	-0.720	0.000
y	-0.720	13.076	0.000
z	0.000	0.000	10.822

<r²> (average value of r²) Å²

<r²>	329.518
(<r²>)^1/2	18.153

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

using model chemistry: BLYP/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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