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)

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Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-5221.239538
Energy at 298.15K	-5221.249695
HF Energy	-5221.239538
Nuclear repulsion energy	418.324255

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	3140	2997	0.00
2	A_g	1498	1430	0.00
3	A_g	1293	1233	0.00
4	A_g	1092	1042	0.00
5	A_g	681	650	0.00
6	A_g	192	183	0.00
7	A_u	3231	3084	0.28
8	A_u	1108	1057	3.23
9	A_u	758	723	4.89
10	A_u	105	100	4.43
11	B_g	3210	3063	0.00
12	B_g	1294	1235	0.00
13	B_g	943	899	0.00
14	B_u	3148	3004	5.41
15	B_u	1489	1421	7.84
16	B_u	1212	1157	52.22
17	B_u	610	582	71.79
18	B_u	180	171	7.47

Unscaled Zero Point Vibrational Energy (zpe) 12591.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12016.0 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
0.94759	0.01981	0.01955

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	0.568	0.000
C2	-0.493	-0.568	0.000
Br3	-0.493	2.257	0.000
Br4	0.493	-2.257	0.000
H5	1.117	0.571	0.893
H6	1.117	0.571	-0.893
H7	-1.117	-0.571	0.893
H8	-1.117	-0.571	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5048	1.9553	2.8252	1.0891	1.0891	2.1648	2.1648
C2	1.5048		2.8252	1.9553	2.1648	2.1648	1.0891	1.0891
Br3	1.9553	2.8252		4.6201	2.4962	2.4962	3.0301	3.0301
Br4	2.8252	1.9553	4.6201		3.0301	3.0301	2.4962	2.4962
H5	1.0891	2.1648	2.4962	3.0301		1.7853	2.5085	3.0790
H6	1.0891	2.1648	2.4962	3.0301	1.7853		3.0790	2.5085
H7	2.1648	1.0891	3.0301	2.4962	2.5085	3.0790		1.7853
H8	2.1648	1.0891	3.0301	2.4962	3.0790	2.5085	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	108.777	C1	C2	H7	112.151
C1	C2	H8	112.151	C2	C1	Br3	108.777
C2	C1	H5	112.151	C2	C1	H6	112.151
Br3	C1	H5	106.675	Br3	C1	H6	106.675
Br4	C2	H7	106.675	Br4	C2	H8	106.675
H5	C1	H6	110.102	H7	C2	H8	110.102

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.267
2	C	-0.267
3	Br	-0.128
4	Br	-0.128
5	H	0.197
6	H	0.197
7	H	0.197
8	H	0.197

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	-48.106	1.217	0.000
y	1.217	-54.952	0.000
z	0.000	0.000	-48.885

Traceless
	x	y	z
x	3.813	1.217	0.000
y	1.217	-6.456	0.000
z	0.000	0.000	2.644

Polar
3z²-r²	5.287
x²-y²	6.846
xy	1.217
xz	0.000
yz	0.000

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

	x	y	z
x	6.822	-1.808	0.000
y	-1.808	12.106	0.000
z	0.000	0.000	5.935

<r²> (average value of r²) Å²

<r²>	421.444
(<r²>)^1/2	20.529

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-5221.237112
Energy at 298.15K
HF Energy	-5221.237112
Nuclear repulsion energy	457.169460

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	3191	3045	0.03	98.15	0.75	0.86
2	A	3122	2979	13.62	209.76	0.02	0.03
3	A	1475	1408	0.46	5.63	0.69	0.81
4	A	1318	1258	23.55	3.96	0.62	0.77
5	A	1203	1148	1.97	16.03	0.75	0.86
6	A	1047	999	0.61	3.71	0.68	0.81
7	A	917	875	7.32	6.55	0.46	0.63
8	A	575	548	9.22	17.26	0.08	0.15
9	A	228	217	1.10	0.96	0.30	0.46
10	A	88	84	0.18	0.79	0.72	0.84
11	B	3204	3058	0.86	31.80	0.75	0.86
12	B	3115	2972	1.82	54.12	0.75	0.86
13	B	1465	1398	12.17	17.14	0.75	0.86
14	B	1282	1223	55.80	0.64	0.75	0.86
15	B	1130	1078	2.17	5.43	0.75	0.86
16	B	848	809	18.36	0.98	0.75	0.86
17	B	605	577	11.97	9.01	0.75	0.86
18	B	359	343	7.15	2.39	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12584.4 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 12009.3 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/6-31G**

A	B	C
0.24508	0.03234	0.02943

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	0.304	0.689	1.210
C2	-0.304	-0.689	1.210
Br3	-0.304	1.753	-0.300
Br4	0.304	-1.753	-0.300
H5	0.002	1.233	2.107
H6	1.391	0.652	1.146
H7	-0.002	-1.233	2.107
H8	-1.391	-0.652	1.146

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5054	1.9452	2.8711	1.0922	1.0896	2.1428	2.1623
C2	1.5054		2.8711	1.9452	2.1428	2.1623	1.0922	1.0896
Br3	1.9452	2.8711		3.5589	2.4819	2.4854	3.8479	3.0101
Br4	2.8711	1.9452	3.5589		3.8479	3.0101	2.4819	2.4854
H5	1.0922	2.1428	2.4819	3.8479		1.7864	2.4663	2.5337
H6	1.0896	2.1623	2.4854	3.0101	1.7864		2.5337	3.0730
H7	2.1428	1.0922	3.8479	2.4819	2.4663	2.5337		1.7864
H8	2.1623	1.0896	3.0101	2.4854	2.5337	3.0730	1.7864

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	111.993	C1	C2	H7	110.147
C1	C2	H8	111.873	C2	C1	Br3	111.993
C2	C1	H5	110.147	C2	C1	H6	111.873
Br3	C1	H5	106.168	Br3	C1	H6	106.525
Br4	C2	H7	106.168	Br4	C2	H8	106.525
H5	C1	H6	109.922	H7	C2	H8	109.922

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.269
2	C	-0.269
3	Br	-0.113
4	Br	-0.113
5	H	0.185
6	H	0.197
7	H	0.185
8	H	0.197

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	2.668	2.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.595	0.866	0.000
y	0.866	-52.910	0.000
z	0.000	0.000	-44.106

Traceless
	x	y	z
x	-0.087	0.866	0.000
y	0.866	-6.559	0.000
z	0.000	0.000	6.646

Polar
3z²-r²	13.291
x²-y²	4.315
xy	0.866
xz	0.000
yz	0.000

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

	x	y	z
x	6.222	-0.718	0.000
y	-0.718	9.107	0.000
z	0.000	0.000	8.179

<r²> (average value of r²) Å²

<r²>	301.909
(<r²>)^1/2	17.376

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-)