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 wB97X-D/6-311G*

	hartrees
Energy at 0K	-5226.966347
Energy at 298.15K
HF Energy	-5226.966347
Nuclear repulsion energy	417.281064

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 wB97X-D/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_g	3126	3126	0.00	149.69	0.07	0.13
2	A_g	1509	1509	0.00	14.28	0.71	0.83
3	A_g	1331	1331	0.00	30.74	0.52	0.69
4	A_g	1078	1078	0.00	13.32	0.68	0.81
5	A_g	700	700	0.00	80.93	0.28	0.44
6	A_g	196	196	0.00	4.06	0.35	0.51
7	A_u	3210	3210	2.54	0.00	0.00	0.00
8	A_u	1143	1143	5.62	0.00	0.00	0.00
9	A_u	769	769	6.12	0.00	0.00	0.00
10	A_u	107	107	4.45	0.00	0.00	0.00
11	B_g	3188	3188	0.00	94.55	0.75	0.86
12	B_g	1315	1315	0.00	5.32	0.75	0.86
13	B_g	970	970	0.00	6.47	0.75	0.86
14	B_u	3133	3133	11.23	0.00	0.00	0.00
15	B_u	1503	1503	9.76	0.00	0.00	0.00
16	B_u	1250	1250	61.68	0.00	0.00	0.00
17	B_u	624	624	67.20	0.00	0.00	0.00
18	B_u	187	187	6.49	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12670.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12670.1 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 wB97X-D/6-311G*

A	B	C
0.95320	0.01967	0.01941

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.574	0.000
C2	-0.490	-0.574	0.000
Br3	-0.490	2.266	0.000
Br4	0.490	-2.266	0.000
H5	1.116	0.576	0.889
H6	1.116	0.576	-0.889
H7	-1.116	-0.576	0.889
H8	-1.116	-0.576	-0.889

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5101	1.9551	2.8405	1.0874	1.0874	2.1664	2.1664
C2	1.5101		2.8405	1.9551	2.1664	2.1664	1.0874	1.0874
Br3	1.9551	2.8405		4.6369	2.4950	2.4950	3.0431	3.0431
Br4	2.8405	1.9551	4.6369		3.0431	3.0431	2.4950	2.4950
H5	1.0874	2.1664	2.4950	3.0431		1.7787	2.5113	3.0775
H6	1.0874	2.1664	2.4950	3.0431	1.7787		3.0775	2.5113
H7	2.1664	1.0874	3.0431	2.4950	2.5113	3.0775		1.7787
H8	2.1664	1.0874	3.0431	2.4950	3.0775	2.5113	1.7787

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	109.441	C1	C2	H7	112.003
C1	C2	H8	112.003	C2	C1	Br3	109.441
C2	C1	H5	112.003	C2	C1	H6	112.003
Br3	C1	H5	106.681	Br3	C1	H6	106.681
Br4	C2	H7	106.681	Br4	C2	H8	106.681
H5	C1	H6	109.752	H7	C2	H8	109.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.523
2	C	-0.523
3	Br	-0.041
4	Br	-0.041
5	H	0.282
6	H	0.282
7	H	0.282
8	H	0.282

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	-48.857	1.197	0.000
y	1.197	-55.838	0.000
z	0.000	0.000	-49.532

Traceless
	x	y	z
x	3.828	1.197	0.000
y	1.197	-6.644	0.000
z	0.000	0.000	2.816

Polar
3z²-r²	5.631
x²-y²	6.982
xy	1.197
xz	0.000
yz	0.000

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

	x	y	z
x	6.664	-2.077	0.000
y	-2.077	12.355	0.000
z	0.000	0.000	5.425

<r²> (average value of r²) Å²

<r²>	424.687
(<r²>)^1/2	20.608

Conformer 2 (C2)

Jump to S1C1

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-5226.963047
Energy at 298.15K
HF Energy	-5226.963047
Nuclear repulsion energy	449.869604

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 wB97X-D/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	3173	3173	0.30	102.13	0.75	0.86
2	A	3113	3113	20.77	210.46	0.02	0.04
3	A	1491	1491	1.25	4.81	0.62	0.77
4	A	1345	1345	25.31	4.16	0.63	0.77
5	A	1230	1230	2.62	14.15	0.75	0.86
6	A	1054	1054	0.42	2.46	0.66	0.79
7	A	927	927	9.66	8.25	0.42	0.60
8	A	577	577	8.23	17.29	0.08	0.14
9	A	234	234	1.09	1.67	0.48	0.65
10	A	80	80	0.26	1.44	0.73	0.84
11	B	3185	3185	3.27	28.93	0.75	0.86
12	B	3104	3104	3.45	47.16	0.75	0.86
13	B	1486	1486	14.74	14.44	0.75	0.86
14	B	1316	1316	68.49	1.64	0.75	0.86
15	B	1156	1156	3.95	5.71	0.75	0.86
16	B	867	867	22.43	1.64	0.75	0.86
17	B	614	614	15.61	11.23	0.75	0.86
18	B	366	366	5.96	2.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12657.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12657.9 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 wB97X-D/6-311G*

A	B	C
0.25732	0.03025	0.02784

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.689	1.171
C2	-0.309	-0.689	1.171
Br3	-0.309	1.816	-0.292
Br4	0.309	-1.816	-0.292
H5	0.028	1.208	2.088
H6	1.394	0.648	1.100
H7	-0.028	-1.208	2.088
H8	-1.394	-0.648	1.100

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5107	1.9472	2.9015	1.0902	1.0879	2.1341	2.1659
C2	1.5107		2.9015	1.9472	2.1341	2.1659	1.0902	1.0879
Br3	1.9472	2.9015		3.6850	2.4794	2.4905	3.8587	3.0309
Br4	2.9015	1.9472	3.6850		3.8587	3.0309	2.4794	2.4905
H5	1.0902	2.1341	2.4794	3.8587		1.7759	2.4167	2.5380
H6	1.0879	2.1659	2.4905	3.0309	1.7759		2.5380	3.0737
H7	2.1341	1.0902	3.8587	2.4794	2.4167	2.5380		1.7759
H8	2.1659	1.0879	3.0309	2.4905	2.5380	3.0737	1.7759

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	113.485	C1	C2	H7	109.206
C1	C2	H8	111.890	C2	C1	Br3	113.485
C2	C1	H5	109.206	C2	C1	H6	111.890
Br3	C1	H5	105.953	Br3	C1	H6	106.838
Br4	C2	H7	105.953	Br4	C2	H8	106.838
H5	C1	H6	109.233	H7	C2	H8	109.233

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.522
2	C	-0.522
3	Br	-0.029
4	Br	-0.029
5	H	0.271
6	H	0.281
7	H	0.271
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	2.683	2.683
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.267	0.828	0.000
y	0.828	-53.893	0.000
z	0.000	0.000	-45.006

Traceless
	x	y	z
x	0.182	0.828	0.000
y	0.828	-6.756	0.000
z	0.000	0.000	6.574

Polar
3z²-r²	13.147
x²-y²	4.625
xy	0.828
xz	0.000
yz	0.000

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

	x	y	z
x	5.909	-0.834	0.000
y	-0.834	9.156	0.000
z	0.000	0.000	8.099

<r²> (average value of r²) Å²

<r²>	316.532
(<r²>)^1/2	17.791

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

using model chemistry: wB97X-D/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: wB97X-D/6-311G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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