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/6-31+G**

	hartrees
Energy at 0K	-5221.272657
Energy at 298.15K
HF Energy	-5221.272657
Nuclear repulsion energy	418.681858

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3135	2994	0.00
2	A_g	1494	1426	0.00
3	A_g	1309	1250	0.00
4	A_g	1094	1044	0.00
5	A_g	688	657	0.00
6	A_g	195	186	0.00
7	A_u	3224	3079	0.01
8	A_u	1126	1076	4.13
9	A_u	768	733	4.39
10	A_u	132	126	4.66
11	B_g	3202	3057	0.00
12	B_g	1299	1240	0.00
13	B_g	965	921	0.00
14	B_u	3143	3001	4.78
15	B_u	1487	1420	8.95
16	B_u	1229	1174	57.74
17	B_u	615	587	72.47
18	B_u	176	168	7.35

Unscaled Zero Point Vibrational Energy (zpe) 12639.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12068.0 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/6-31+G**

A	B	C
0.95403	0.01982	0.01956

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.489	0.571	0.000
C2	-0.489	-0.571	0.000
Br3	-0.489	2.257	0.000
Br4	0.489	-2.257	0.000
H5	1.115	0.575	0.892
H6	1.115	0.575	-0.892
H7	-1.115	-0.575	0.892
H8	-1.115	-0.575	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5044	1.9493	2.8280	1.0896	1.0896	2.1645	2.1645
C2	1.5044		2.8280	1.9493	2.1645	2.1645	1.0896	1.0896
Br3	1.9493	2.8280		4.6186	2.4897	2.4897	3.0345	3.0345
Br4	2.8280	1.9493	4.6186		3.0345	3.0345	2.4897	2.4897
H5	1.0896	2.1645	2.4897	3.0345		1.7834	2.5102	3.0792
H6	1.0896	2.1645	2.4897	3.0345	1.7834		3.0792	2.5102
H7	2.1645	1.0896	3.0345	2.4897	2.5102	3.0792		1.7834
H8	2.1645	1.0896	3.0345	2.4897	3.0792	2.5102	1.7834

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	109.264	C1	C2	H7	112.132
C1	C2	H8	112.132	C2	C1	Br3	109.264
C2	C1	H5	112.132	C2	C1	H6	112.132
Br3	C1	H5	106.576	Br3	C1	H6	106.576
Br4	C2	H7	106.576	Br4	C2	H8	106.576
H5	C1	H6	109.855	H7	C2	H8	109.855

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.311
2	C	-0.311
3	Br	-0.128
4	Br	-0.128
5	H	0.219
6	H	0.219
7	H	0.219
8	H	0.219

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	-49.124	1.334	0.000
y	1.334	-56.204	0.000
z	0.000	0.000	-49.875

Traceless
	x	y	z
x	3.916	1.334	0.000
y	1.334	-6.704	0.000
z	0.000	0.000	2.789

Polar
3z²-r²	5.577
x²-y²	7.080
xy	1.334
xz	0.000
yz	0.000

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

	x	y	z
x	8.003	-1.743	0.000
y	-1.743	13.355	0.000
z	0.000	0.000	7.202

<r²> (average value of r²) Å²

<r²>	421.884
(<r²>)^1/2	20.540

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-5221.269844
Energy at 298.15K
HF Energy	-5221.269844
Nuclear repulsion energy	452.357680

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/6-31+G**

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	3185	3041	0.01	94.13	0.75	0.86
2	A	3117	2976	13.00	231.01	0.02	0.04
3	A	1477	1410	1.01	4.48	0.75	0.85
4	A	1329	1269	23.38	6.21	0.39	0.56
5	A	1214	1159	1.75	11.23	0.74	0.85
6	A	1064	1016	0.23	2.76	0.62	0.77
7	A	925	883	8.11	7.25	0.22	0.36
8	A	572	547	8.49	19.96	0.06	0.12
9	A	243	232	1.18	1.52	0.17	0.29
10	A	72	69	0.23	0.66	0.72	0.84
11	B	3197	3053	0.14	28.35	0.75	0.86
12	B	3109	2969	2.01	46.51	0.75	0.86
13	B	1470	1403	16.32	13.30	0.75	0.86
14	B	1293	1234	68.54	1.27	0.75	0.86
15	B	1141	1089	2.76	2.76	0.75	0.86
16	B	866	827	20.18	1.01	0.75	0.86
17	B	605	578	16.65	9.15	0.75	0.86
18	B	372	355	6.45	2.08	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12625.3 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 12054.7 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/6-31+G**

A	B	C
0.25721	0.03076	0.02830

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.318	0.682	1.169
C2	-0.318	-0.682	1.169
Br3	-0.318	1.799	-0.291
Br4	0.318	-1.799	-0.291
H5	0.051	1.211	2.087
H6	1.403	0.627	1.079
H7	-0.051	-1.211	2.087
H8	-1.403	-0.627	1.079

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5043	1.9454	2.8781	1.0927	1.0901	2.1354	2.1639
C2	1.5043		2.8781	1.9454	2.1354	2.1639	1.0927	1.0901
Br3	1.9454	2.8781		3.6534	2.4769	2.4925	3.8449	2.9895
Br4	2.8781	1.9454	3.6534		3.8449	2.9895	2.4769	2.4925
H5	1.0927	2.1354	2.4769	3.8449		1.7848	2.4241	2.5509
H6	1.0901	2.1639	2.4925	2.9895	1.7848		2.5509	3.0735
H7	2.1354	1.0927	3.8449	2.4769	2.4241	2.5509		1.7848
H8	2.1639	1.0901	2.9895	2.4925	2.5509	3.0735	1.7848

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	112.462	C1	C2	H7	109.607
C1	C2	H8	112.056	C2	C1	Br3	112.462
C2	C1	H5	109.607	C2	C1	H6	112.056
Br3	C1	H5	105.784	Br3	C1	H6	106.996
Br4	C2	H7	105.784	Br4	C2	H8	106.996
H5	C1	H6	109.709	H7	C2	H8	109.709

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.302
2	C	-0.302
3	Br	-0.123
4	Br	-0.123
5	H	0.206
6	H	0.219
7	H	0.206
8	H	0.219

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	2.730	2.730
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.554	0.979	0.000
y	0.979	-54.452	0.000
z	0.000	0.000	-45.149

Traceless
	x	y	z
x	0.247	0.979	0.000
y	0.979	-7.101	0.000
z	0.000	0.000	6.854

Polar
3z²-r²	13.708
x²-y²	4.898
xy	0.979
xz	0.000
yz	0.000

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

	x	y	z
x	7.571	-0.750	0.000
y	-0.750	10.553	0.000
z	0.000	0.000	9.081

<r²> (average value of r²) Å²

<r²>	312.440
(<r²>)^1/2	17.676

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

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

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/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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