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 B97D3/6-31G*

	hartrees
Energy at 0K	-5224.595540
Energy at 298.15K
HF Energy	-5224.595540
Nuclear repulsion energy	412.927717

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 B97D3/6-31G*

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	3078	3018	0.00	145.92	0.06	0.11
2	A_g	1488	1459	0.00	14.53	0.72	0.84
3	A_g	1262	1238	0.00	37.61	0.46	0.63
4	A_g	1054	1033	0.00	15.67	0.66	0.79
5	A_g	622	610	0.00	115.99	0.29	0.44
6	A_g	183	179	0.00	5.70	0.30	0.47
7	A_u	3167	3105	3.39	0.00	0.00	0.00
8	A_u	1080	1059	3.08	0.00	0.00	0.00
9	A_u	751	737	4.47	0.00	0.00	0.00
10	A_u	103	101	4.31	0.00	0.00	0.00
11	B_g	3144	3083	0.00	93.39	0.75	0.86
12	B_g	1275	1250	0.00	6.55	0.75	0.86
13	B_g	921	903	0.00	7.74	0.75	0.86
14	B_u	3086	3026	9.25	0.00	0.00	0.00
15	B_u	1481	1452	4.68	0.00	0.00	0.00
16	B_u	1191	1168	61.10	0.00	0.00	0.00
17	B_u	554	543	88.79	0.00	0.00	0.00
18	B_u	176	173	7.99	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12309.7 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 12068.4 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 B97D3/6-31G*

A	B	C
0.92890	0.01931	0.01905

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.565	0.000
C2	-0.502	-0.565	0.000
Br3	-0.502	2.286	0.000
Br4	0.502	-2.286	0.000
H5	1.124	0.573	0.899
H6	1.124	0.573	-0.899
H7	-1.124	-0.573	0.899
H8	-1.124	-0.573	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5109	1.9924	2.8509	1.0930	1.0930	2.1782	2.1782
C2	1.5109		2.8509	1.9924	2.1782	2.1782	1.0930	1.0930
Br3	1.9924	2.8509		4.6810	2.5266	2.5266	3.0610	3.0610
Br4	2.8509	1.9924	4.6810		3.0610	3.0610	2.5266	2.5266
H5	1.0930	2.1782	2.5266	3.0610		1.7973	2.5230	3.0977
H6	1.0930	2.1782	2.5266	3.0610	1.7973		3.0977	2.5230
H7	2.1782	1.0930	3.0610	2.5266	2.5230	3.0977		1.7973
H8	2.1782	1.0930	3.0610	2.5266	3.0977	2.5230	1.7973

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	108.144	C1	C2	H7	112.563
C1	C2	H8	112.563	C2	C1	Br3	108.144
C2	C1	H5	112.563	C2	C1	H6	112.563
Br3	C1	H5	106.262	Br3	C1	H6	106.262
Br4	C2	H7	106.262	Br4	C2	H8	106.262
H5	C1	H6	110.611	H7	C2	H8	110.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.299
2	C	-0.299
3	Br	-0.127
4	Br	-0.127
5	H	0.213
6	H	0.213
7	H	0.213
8	H	0.213

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	-47.793	1.274	0.000
y	1.274	-54.768	0.000
z	0.000	0.000	-48.536

Traceless
	x	y	z
x	3.859	1.274	0.000
y	1.274	-6.603	0.000
z	0.000	0.000	2.744

Polar
3z²-r²	5.488
x²-y²	6.975
xy	1.274
xz	0.000
yz	0.000

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

	x	y	z
x	6.888	-1.946	0.000
y	-1.946	12.966	0.000
z	0.000	0.000	5.956

<r²> (average value of r²) Å²

<r²>	431.354
(<r²>)^1/2	20.769

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-5224.592654
Energy at 298.15K
HF Energy	-5224.592654
Nuclear repulsion energy	450.869848

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 B97D3/6-31G*

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	3121	3060	0.20	102.07	0.75	0.86
2	A	3052	2993	21.08	229.80	0.02	0.04
3	A	1467	1439	0.10	6.20	0.64	0.78
4	A	1295	1269	25.93	5.00	0.62	0.77
5	A	1171	1148	3.15	19.40	0.75	0.86
6	A	1012	992	0.87	3.83	0.63	0.78
7	A	894	877	7.60	8.02	0.47	0.64
8	A	527	517	10.87	17.94	0.08	0.15
9	A	226	221	1.22	1.24	0.26	0.41
10	A	85	83	0.17	0.87	0.71	0.83
11	B	3136	3074	4.65	30.27	0.75	0.86
12	B	3044	2985	3.10	69.57	0.75	0.86
13	B	1457	1428	7.98	18.36	0.75	0.86
14	B	1259	1234	68.87	0.85	0.75	0.86
15	B	1104	1083	2.17	6.01	0.75	0.86
16	B	829	813	18.66	0.67	0.75	0.86
17	B	560	549	15.44	9.05	0.75	0.86
18	B	349	342	8.78	3.07	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12294.1 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 12053.2 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 B97D3/6-31G*

A	B	C
0.23956	0.03138	0.02856

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.691	1.226
C2	-0.308	-0.691	1.226
Br3	-0.308	1.781	-0.304
Br4	0.308	-1.781	-0.304
H5	0.003	1.240	2.125
H6	1.399	0.656	1.156
H7	-0.003	-1.240	2.125
H8	-1.399	-0.656	1.156

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5129	1.9770	2.9066	1.0970	1.0936	2.1526	2.1762
C2	1.5129		2.9066	1.9770	2.1526	2.1762	1.0970	1.0936
Br3	1.9770	2.9066		3.6149	2.5077	2.5123	3.8883	3.0433
Br4	2.9066	1.9770	3.6149		3.8883	3.0433	2.5077	2.5123
H5	1.0970	2.1526	2.5077	3.8883		1.7967	2.4802	2.5501
H6	1.0936	2.1762	2.5123	3.0433	1.7967		2.5501	3.0911
H7	2.1526	1.0970	3.8883	2.5077	2.4802	2.5501		1.7967
H8	2.1762	1.0936	3.0433	2.5123	2.5501	3.0911	1.7967

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	112.107	C1	C2	H7	110.115
C1	C2	H8	112.213	C2	C1	Br3	112.107
C2	C1	H5	110.115	C2	C1	H6	112.213
Br3	C1	H5	105.737	Br3	C1	H6	106.211
Br4	C2	H7	105.737	Br4	C2	H8	106.211
H5	C1	H6	110.202	H7	C2	H8	110.202

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.303
2	C	-0.303
3	Br	-0.111
4	Br	-0.111
5	H	0.201
6	H	0.213
7	H	0.201
8	H	0.213

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	2.666	2.666
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.253	0.871	0.000
y	0.871	-52.668	0.000
z	0.000	0.000	-43.764

Traceless
	x	y	z
x	-0.037	0.871	0.000
y	0.871	-6.659	0.000
z	0.000	0.000	6.696

Polar
3z²-r²	13.393
x²-y²	4.414
xy	0.871
xz	0.000
yz	0.000

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

	x	y	z
x	6.256	-0.753	0.000
y	-0.753	9.419	0.000
z	0.000	0.000	8.304

<r²> (average value of r²) Å²

<r²>	309.715
(<r²>)^1/2	17.599

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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