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	-5220.951597
Energy at 298.15K	-5220.961752
HF Energy	-5220.951597
Nuclear repulsion energy	412.724975

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	3166	3028	0.00
2	A_g	1528	1462	0.00
3	A_g	1315	1258	0.00
4	A_g	1121	1072	0.00
5	A_g	655	626	0.00
6	A_g	189	181	0.00
7	A_u	3267	3125	1.05
8	A_u	1127	1078	2.80
9	A_u	779	745	8.66
10	A_u	106	101	5.45
11	B_g	3242	3102	0.00
12	B_g	1325	1268	0.00
13	B_g	944	903	0.00
14	B_u	3173	3036	5.04
15	B_u	1522	1456	17.02
16	B_u	1252	1198	44.33
17	B_u	584	559	82.90
18	B_u	182	174	9.01

Unscaled Zero Point Vibrational Energy (zpe) 12738.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12185.2 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 HSEh1PBE/6-31G

A	B	C
0.93123	0.01930	0.01905

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	0.504	0.554	0.000
C2	-0.504	-0.554	0.000
Br3	-0.504	2.286	0.000
Br4	0.504	-2.286	0.000
H5	1.121	0.566	0.896
H6	1.121	0.566	-0.896
H7	-1.121	-0.566	0.896
H8	-1.121	-0.566	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4985	2.0038	2.8410	1.0881	1.0881	2.1677	2.1677
C2	1.4985		2.8410	2.0038	2.1677	2.1677	1.0881	1.0881
Br3	2.0038	2.8410		4.6827	2.5300	2.5300	3.0533	3.0533
Br4	2.8410	2.0038	4.6827		3.0533	3.0533	2.5300	2.5300
H5	1.0881	2.1677	2.5300	3.0533		1.7929	2.5112	3.0855
H6	1.0881	2.1677	2.5300	3.0533	1.7929		3.0855	2.5112
H7	2.1677	1.0881	3.0533	2.5300	2.5112	3.0855		1.7929
H8	2.1677	1.0881	3.0533	2.5300	3.0855	2.5112	1.7929

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	107.542	C1	C2	H7	112.909
C1	C2	H8	112.909	C2	C1	Br3	107.542
C2	C1	H5	112.909	C2	C1	H6	112.909
Br3	C1	H5	105.995	Br3	C1	H6	105.995
Br4	C2	H7	105.995	Br4	C2	H8	105.995
H5	C1	H6	110.940	H7	C2	H8	110.940

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.527
2	C	-0.527
3	Br	0.019
4	Br	0.019
5	H	0.254
6	H	0.254
7	H	0.254
8	H	0.254

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	-48.631	1.924	0.000
y	1.924	-57.341	0.000
z	0.000	0.000	-49.229

Traceless
	x	y	z
x	4.654	1.924	0.000
y	1.924	-8.411	0.000
z	0.000	0.000	3.758

Polar
3z²-r²	7.516
x²-y²	8.710
xy	1.924
xz	0.000
yz	0.000

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

	x	y	z
x	5.317	-2.691	0.000
y	-2.691	11.679	0.000
z	0.000	0.000	3.870

<r²> (average value of r²) Å²

<r²>	432.296
(<r²>)^1/2	20.792

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-5220.947753
Energy at 298.15K
HF Energy	-5220.947753
Nuclear repulsion energy	453.080166

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	3220	3081	0.01	113.03	0.75	0.86
2	A	3145	3008	11.54	238.92	0.01	0.02
3	A	1507	1442	1.60	8.32	0.69	0.82
4	A	1342	1284	21.06	6.26	0.63	0.77
5	A	1218	1165	1.43	32.30	0.74	0.85
6	A	1084	1037	2.19	4.86	0.60	0.75
7	A	925	885	9.15	17.17	0.56	0.72
8	A	546	522	11.75	20.22	0.12	0.21
9	A	231	221	1.27	1.84	0.51	0.67
10	A	80	76	0.23	1.97	0.74	0.85
11	B	3235	3094	1.39	37.15	0.75	0.86
12	B	3137	3001	1.94	64.51	0.75	0.86
13	B	1503	1438	20.00	22.73	0.75	0.86
14	B	1315	1258	46.20	2.39	0.75	0.86
15	B	1151	1101	2.25	11.75	0.75	0.86
16	B	861	824	24.97	1.27	0.75	0.86
17	B	581	555	15.72	15.07	0.75	0.86
18	B	360	344	9.29	5.31	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12719.5 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 12167.4 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 HSEh1PBE/6-31G

A	B	C
0.23407	0.03215	0.02913

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	0.313	0.681	1.245
C2	-0.313	-0.681	1.245
Br3	-0.313	1.758	-0.307
Br4	0.313	-1.758	-0.307
H5	0.013	1.248	2.128
H6	1.398	0.644	1.165
H7	-0.013	-1.248	2.128
H8	-1.398	-0.644	1.165

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4994	1.9896	2.8909	1.0915	1.0888	2.1467	2.1659
C2	1.4994		2.8909	1.9896	2.1467	2.1659	1.0915	1.0888
Br3	1.9896	2.8909		3.5703	2.5097	2.5169	3.8800	3.0192
Br4	2.8909	1.9896	3.5703		3.8800	3.0192	2.5097	2.5169
H5	1.0915	2.1467	2.5097	3.8800		1.7917	2.4956	2.5493
H6	1.0888	2.1659	2.5169	3.0192	1.7917		2.5493	3.0789
H7	2.1467	1.0915	3.8800	2.5097	2.4956	2.5493		1.7917
H8	2.1659	1.0888	3.0192	2.5169	2.5493	3.0789	1.7917

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	111.126	C1	C2	H7	110.915
C1	C2	H8	112.644	C2	C1	Br3	111.126
C2	C1	H5	110.915	C2	C1	H6	112.644
Br3	C1	H5	105.336	Br3	C1	H6	105.951
Br4	C2	H7	105.336	Br4	C2	H8	105.951
H5	C1	H6	110.515	H7	C2	H8	110.515

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.535
2	C	-0.535
3	Br	0.038
4	Br	0.038
5	H	0.244
6	H	0.253
7	H	0.244
8	H	0.253

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	3.075	3.075
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.990	1.116	0.000
y	1.116	-53.871	0.000
z	0.000	0.000	-44.657

Traceless
	x	y	z
x	0.274	1.116	0.000
y	1.116	-7.048	0.000
z	0.000	0.000	6.773

Polar
3z²-r²	13.547
x²-y²	4.881
xy	1.116
xz	0.000
yz	0.000

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

	x	y	z
x	4.433	-1.025	0.000
y	-1.025	7.374	0.000
z	0.000	0.000	7.367

<r²> (average value of r²) Å²

<r²>	305.370
(<r²>)^1/2	17.475

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-)