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 HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-5221.233797
Energy at 298.15K	-5221.243958
HF Energy	-5221.233797
Nuclear repulsion energy	418.124017

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3150	2996	0.00
2	A_g	1515	1440	0.00
3	A_g	1305	1241	0.00
4	A_g	1096	1042	0.00
5	A_g	681	648	0.00
6	A_g	193	183	0.00
7	A_u	3238	3080	0.48
8	A_u	1116	1061	3.40
9	A_u	762	725	5.00
10	A_u	106	101	4.44
11	B_g	3216	3059	0.00
12	B_g	1306	1242	0.00
13	B_g	949	902	0.00
14	B_u	3158	3003	5.80
15	B_u	1506	1433	7.88
16	B_u	1225	1165	55.14
17	B_u	610	580	72.90
18	B_u	182	173	7.44

Unscaled Zero Point Vibrational Energy (zpe) 12657.1 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12036.9 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 HSEh1PBE/6-31G*

A	B	C
0.94691	0.01979	0.01953

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.493	0.569	0.000
C2	-0.493	-0.569	0.000
Br3	-0.493	2.258	0.000
Br4	0.493	-2.258	0.000
H5	1.118	0.571	0.893
H6	1.118	0.571	-0.893
H7	-1.118	-0.571	0.893
H8	-1.118	-0.571	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5053	1.9562	2.8265	1.0894	1.0894	2.1654	2.1654
C2	1.5053		2.8265	1.9562	2.1654	2.1654	1.0894	1.0894
Br3	1.9562	2.8265		4.6224	2.4978	2.4978	3.0310	3.0310
Br4	2.8265	1.9562	4.6224		3.0310	3.0310	2.4978	2.4978
H5	1.0894	2.1654	2.4978	3.0310		1.7853	2.5097	3.0799
H6	1.0894	2.1654	2.4978	3.0310	1.7853		3.0799	2.5097
H7	2.1654	1.0894	3.0310	2.4978	2.5097	3.0799		1.7853
H8	2.1654	1.0894	3.0310	2.4978	3.0799	2.5097	1.7853

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	108.783	C1	C2	H7	112.145
C1	C2	H8	112.145	C2	C1	Br3	108.783
C2	C1	H5	112.145	C2	C1	H6	112.145
Br3	C1	H5	106.707	Br3	C1	H6	106.707
Br4	C2	H7	106.707	Br4	C2	H8	106.707
H5	C1	H6	110.050	H7	C2	H8	110.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.352
3	Br	-0.121
4	Br	-0.121
5	H	0.236
6	H	0.236
7	H	0.236
8	H	0.236

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	-48.127	1.208	0.000
y	1.208	-54.962	0.000
z	0.000	0.000	-48.885

Traceless
	x	y	z
x	3.797	1.208	0.000
y	1.208	-6.456	0.000
z	0.000	0.000	2.659

Polar
3z²-r²	5.319
x²-y²	6.835
xy	1.208
xz	0.000
yz	0.000

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

	x	y	z
x	6.780	-1.808	0.000
y	-1.808	12.063	0.000
z	0.000	0.000	5.898

<r²> (average value of r²) Å²

<r²>	421.832
(<r²>)^1/2	20.539

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-5221.231344
Energy at 298.15K
HF Energy	-5221.231344
Nuclear repulsion energy	457.017525

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 HSEh1PBE/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	3197	3040	0.03	97.94	0.75	0.86
2	A	3131	2977	14.56	204.29	0.02	0.04
3	A	1495	1421	0.39	5.80	0.69	0.81
4	A	1330	1265	24.80	4.25	0.63	0.77
5	A	1211	1152	2.15	16.50	0.75	0.86
6	A	1051	999	0.57	3.77	0.68	0.81
7	A	923	878	7.41	6.65	0.46	0.63
8	A	575	547	9.39	17.28	0.08	0.15
9	A	230	218	1.07	0.94	0.30	0.46
10	A	88	84	0.18	0.78	0.72	0.84
11	B	3210	3053	1.24	30.81	0.75	0.86
12	B	3123	2970	1.81	55.66	0.75	0.86
13	B	1485	1412	11.95	17.39	0.75	0.86
14	B	1295	1232	57.86	0.59	0.75	0.86
15	B	1137	1081	2.31	5.62	0.75	0.86
16	B	853	812	18.58	0.93	0.75	0.86
17	B	606	577	12.17	8.99	0.75	0.86
18	B	362	344	7.10	2.45	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12650.9 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 12031.0 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 HSEh1PBE/6-31G*

A	B	C
0.24462	0.03234	0.02941

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.689	1.211
C2	-0.303	-0.689	1.211
Br3	-0.303	1.754	-0.301
Br4	0.303	-1.754	-0.301
H5	-0.002	1.233	2.109
H6	1.391	0.655	1.151
H7	0.002	-1.233	2.109
H8	-1.391	-0.655	1.151

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5063	1.9457	2.8731	1.0927	1.0899	2.1430	2.1633
C2	1.5063		2.8731	1.9457	2.1430	2.1633	1.0927	1.0899
Br3	1.9457	2.8731		3.5591	2.4836	2.4868	3.8495	3.0155
Br4	2.8731	1.9457	3.5591		3.8495	3.0155	2.4836	2.4868
H5	1.0927	2.1430	2.4836	3.8495		1.7860	2.4661	2.5320
H6	1.0899	2.1633	2.4868	3.0155	1.7860		2.5320	3.0745
H7	2.1430	1.0927	3.8495	2.4836	2.4661	2.5320		1.7860
H8	2.1633	1.0899	3.0155	2.4868	2.5320	3.0745	1.7860

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	112.048	C1	C2	H7	110.076
C1	C2	H8	111.871	C2	C1	Br3	112.048
C2	C1	H5	110.076	C2	C1	H6	111.871
Br3	C1	H5	106.229	Br3	C1	H6	106.584
Br4	C2	H7	106.229	Br4	C2	H8	106.584
H5	C1	H6	109.824	H7	C2	H8	109.824

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.355
2	C	-0.355
3	Br	-0.106
4	Br	-0.106
5	H	0.225
6	H	0.236
7	H	0.225
8	H	0.236

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	2.672	2.672
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.607	0.853	0.000
y	0.853	-52.923	0.000
z	0.000	0.000	-44.087

Traceless
	x	y	z
x	-0.102	0.853	0.000
y	0.853	-6.576	0.000
z	0.000	0.000	6.678

Polar
3z²-r²	13.356
x²-y²	4.316
xy	0.853
xz	0.000
yz	0.000

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

	x	y	z
x	6.181	-0.718	0.000
y	-0.718	9.056	0.000
z	0.000	0.000	8.134

<r²> (average value of r²) Å²

<r²>	302.055
(<r²>)^1/2	17.380

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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