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/STO-3G

	hartrees
Energy at 0K	-5169.157895
Energy at 298.15K	-5169.168047
HF Energy	-5169.157895
Nuclear repulsion energy	416.928876

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3383	2988	0.00
2	A_g	1653	1460	0.00
3	A_g	1450	1280	0.00
4	A_g	1129	997	0.00
5	A_g	819	723	0.00
6	A_g	208	184	0.00
7	A_u	3511	3100	0.14
8	A_u	1235	1090	0.24
9	A_u	803	709	3.77
10	A_u	100	88	3.55
11	B_g	3496	3088	0.00
12	B_g	1410	1245	0.00
13	B_g	1035	914	0.00
14	B_u	3390	2994	1.51
15	B_u	1663	1469	3.55
16	B_u	1346	1189	35.04
17	B_u	759	670	30.58
18	B_u	186	165	5.25

Unscaled Zero Point Vibrational Energy (zpe) 13787.0 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12175.3 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/STO-3G

A	B	C
0.94777	0.01958	0.01933

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.484	0.604	0.000
C2	-0.484	-0.604	0.000
Br3	-0.484	2.271	0.000
Br4	0.484	-2.271	0.000
H5	1.130	0.570	0.892
H6	1.130	0.570	-0.892
H7	-1.130	-0.570	0.892
H8	-1.130	-0.570	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5478	1.9285	2.8752	1.1021	1.1021	2.1864	2.1864
C2	1.5478		2.8752	1.9285	2.1864	2.1864	1.1021	1.1021
Br3	1.9285	2.8752		4.6450	2.5093	2.5093	3.0477	3.0477
Br4	2.8752	1.9285	4.6450		3.0477	3.0477	2.5093	2.5093
H5	1.1021	2.1864	2.5093	3.0477		1.7846	2.5316	3.0974
H6	1.1021	2.1864	2.5093	3.0477	1.7846		3.0974	2.5316
H7	2.1864	1.1021	3.0477	2.5093	2.5316	3.0974		1.7846
H8	2.1864	1.1021	3.0477	2.5093	3.0974	2.5316	1.7846

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	111.125	C1	C2	H7	110.057
C1	C2	H8	110.057	C2	C1	Br3	111.125
C2	C1	H5	110.057	C2	C1	H6	110.057
Br3	C1	H5	108.702	Br3	C1	H6	108.702
Br4	C2	H7	108.702	Br4	C2	H8	108.702
H5	C1	H6	108.127	H7	C2	H8	108.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.187
3	Br	-0.022
4	Br	-0.022
5	H	0.105
6	H	0.105
7	H	0.105
8	H	0.105

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	-44.616	1.721	0.000
y	1.721	-51.555	0.000
z	0.000	0.000	-44.739

Traceless
	x	y	z
x	3.531	1.721	0.000
y	1.721	-6.878	0.000
z	0.000	0.000	3.347

Polar
3z²-r²	6.693
x²-y²	6.939
xy	1.721
xz	0.000
yz	0.000

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

	x	y	z
x	2.536	-1.697	0.000
y	-1.697	5.669	0.000
z	0.000	0.000	1.692

<r²> (average value of r²) Å²

<r²>	423.699
(<r²>)^1/2	20.584

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/STO-3G

	hartrees
Energy at 0K	-5169.155788
Energy at 298.15K
HF Energy	-5169.155788
Nuclear repulsion energy	452.757494

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/STO-3G

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	3486	3079	0.00	54.32	0.74	0.85
2	A	3374	2979	0.20	84.71	0.04	0.07
3	A	1649	1456	0.06	7.60	0.73	0.84
4	A	1454	1284	13.08	7.22	0.57	0.72
5	A	1313	1160	0.01	17.44	0.74	0.85
6	A	1120	989	1.48	3.70	0.75	0.86
7	A	1012	893	4.61	5.73	0.56	0.72
8	A	677	598	3.82	12.79	0.11	0.20
9	A	221	195	0.80	1.05	0.46	0.63
10	A	74	65	0.36	0.99	0.74	0.85
11	B	3494	3085	0.34	19.72	0.75	0.86
12	B	3372	2978	0.36	19.03	0.75	0.86
13	B	1641	1450	3.95	21.85	0.75	0.86
14	B	1433	1265	47.54	0.90	0.75	0.86
15	B	1248	1102	0.43	6.97	0.75	0.86
16	B	933	824	8.76	1.25	0.75	0.86
17	B	722	637	4.82	9.21	0.75	0.86
18	B	383	338	4.14	2.70	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13802.5 cm^-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 12189.0 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/STO-3G

A	B	C
0.24970	0.03118	0.02850

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

Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.293	0.717	1.190
C2	-0.293	-0.717	1.190
Br3	-0.293	1.788	-0.298
Br4	0.293	-1.788	-0.298
H5	-0.017	1.218	2.123
H6	1.395	0.673	1.179
H7	0.017	-1.218	2.123
H8	-1.395	-0.673	1.179

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5503	1.9255	2.9147	1.1034	1.1021	2.1665	2.1868
C2	1.5503		2.9147	1.9255	2.1665	2.1868	1.1034	1.1021
Br3	1.9255	2.9147		3.6248	2.5026	2.5057	3.8730	3.0746
Br4	2.9147	1.9255	3.6248		3.8730	3.0746	2.5026	2.5057
H5	1.1034	2.1665	2.5026	3.8730		1.7838	2.4372	2.5225
H6	1.1021	2.1868	2.5057	3.0746	1.7838		2.5225	3.0967
H7	2.1665	1.1034	3.8730	2.5026	2.4372	2.5225		1.7838
H8	2.1868	1.1021	3.0746	2.5057	2.5225	3.0967	1.7838

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	113.542	C1	C2	H7	108.275
C1	C2	H8	109.914	C2	C1	Br3	113.542
C2	C1	H5	108.275	C2	C1	H6	109.914
Br3	C1	H5	108.359	Br3	C1	H6	108.641
Br4	C2	H7	108.359	Br4	C2	H8	108.641
H5	C1	H6	107.957	H7	C2	H8	107.957

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.189
3	Br	-0.018
4	Br	-0.018
5	H	0.103
6	H	0.104
7	H	0.103
8	H	0.104

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	2.278	2.278
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.698	0.922	0.000
y	0.922	-48.678	0.000
z	0.000	0.000	-42.214

Traceless
	x	y	z
x	0.748	0.922	0.000
y	0.922	-5.222	0.000
z	0.000	0.000	4.474

Polar
3z²-r²	8.948
x²-y²	3.980
xy	0.922
xz	0.000
yz	0.000

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

	x	y	z
x	1.996	-0.665	0.000
y	-0.665	3.529	0.000
z	0.000	0.000	3.820

<r²> (average value of r²) Å²

<r²>	308.159
(<r²>)^1/2	17.554

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

using model chemistry: HSEh1PBE/STO-3G

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/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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