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/aug-cc-pVTZ

	hartrees
Energy at 0K	-5226.333761
Energy at 298.15K
HF Energy	-5226.333761
Nuclear repulsion energy	418.741220

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/aug-cc-pVTZ

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_g	3119	3000	0.00	163.49	0.02	0.04
2	A_g	1482	1426	0.00	5.55	0.74	0.85
3	A_g	1279	1230	0.00	49.31	0.29	0.45
4	A_g	1086	1044	0.00	7.93	0.73	0.85
5	A_g	680	654	0.00	100.93	0.25	0.40
6	A_g	192	184	0.00	4.40	0.20	0.34
7	A_u	3203	3081	0.04	0.00	0.00	0.00
8	A_u	1102	1060	2.40	0.00	0.00	0.00
9	A_u	757	728	3.75	0.00	0.00	0.00
10	A_u	102	98	4.33	0.00	0.00	0.00
11	B_g	3179	3058	0.00	69.97	0.75	0.86
12	B_g	1286	1237	0.00	1.76	0.75	0.86
13	B_g	946	910	0.00	0.80	0.75	0.86
14	B_u	3127	3008	4.22	0.00	0.00	0.00
15	B_u	1477	1421	8.53	0.00	0.00	0.00
16	B_u	1205	1159	46.29	0.00	0.00	0.00
17	B_u	612	589	70.35	0.00	0.00	0.00
18	B_u	178	172	6.77	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12506.3 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 12028.5 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/aug-cc-pVTZ

A	B	C
0.95484	0.01984	0.01958

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.491	0.567	0.000
C2	-0.491	-0.567	0.000
Br3	-0.491	2.256	0.000
Br4	0.491	-2.256	0.000
H5	1.113	0.573	0.890
H6	1.113	0.573	-0.890
H7	-1.113	-0.573	0.890
H8	-1.113	-0.573	-0.890

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.4998	1.9536	2.8229	1.0858	1.0858	2.1597	2.1597
C2	1.4998		2.8229	1.9536	2.1597	2.1597	1.0858	1.0858
Br3	1.9536	2.8229		4.6175	2.4890	2.4890	3.0305	3.0305
Br4	2.8229	1.9536	4.6175		3.0305	3.0305	2.4890	2.4890
H5	1.0858	2.1597	2.4890	3.0305		1.7796	2.5040	3.0720
H6	1.0858	2.1597	2.4890	3.0305	1.7796		3.0720	2.5040
H7	2.1597	1.0858	3.0305	2.4890	2.5040	3.0720		1.7796
H8	2.1597	1.0858	3.0305	2.4890	3.0720	2.5040	1.7796

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	108.952	C1	C2	H7	112.304
C1	C2	H8	112.304	C2	C1	Br3	108.952
C2	C1	H5	112.304	C2	C1	H6	112.304
Br3	C1	H5	106.429	Br3	C1	H6	106.429
Br4	C2	H7	106.429	Br4	C2	H8	106.429
H5	C1	H6	110.073	H7	C2	H8	110.073

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.362
2	C	-0.362
3	Br	-0.094
4	Br	-0.094
5	H	0.228
6	H	0.228
7	H	0.228
8	H	0.228

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	-49.041	1.387	0.000
y	1.387	-55.913	0.000
z	0.000	0.000	-49.596

Traceless
	x	y	z
x	3.714	1.387	0.000
y	1.387	-6.594	0.000
z	0.000	0.000	2.880

Polar
3z²-r²	5.761
x²-y²	6.872
xy	1.387
xz	0.000
yz	0.000

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

	x	y	z
x	9.310	-1.612	0.000
y	-1.612	14.812	0.000
z	0.000	0.000	8.436

<r²> (average value of r²) Å²

<r²>	421.484
(<r²>)^1/2	20.530

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HSEh1PBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-5226.330329
Energy at 298.15K
HF Energy	-5226.330329
Nuclear repulsion energy	452.821356

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/aug-cc-pVTZ

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	3160	3039	0.01	81.76	0.75	0.86
2	A	3101	2982	12.36	261.61	0.02	0.04
3	A	1459	1403	1.15	2.80	0.74	0.85
4	A	1307	1257	16.62	5.54	0.12	0.21
5	A	1195	1149	0.86	5.29	0.75	0.86
6	A	1048	1008	1.21	1.12	0.54	0.70
7	A	911	876	6.98	4.42	0.18	0.30
8	A	572	551	6.89	22.22	0.05	0.09
9	A	228	219	1.24	1.36	0.19	0.32
10	A	77	74	0.22	0.70	0.60	0.75
11	B	3174	3053	0.23	26.84	0.75	0.86
12	B	3092	2974	2.02	38.82	0.75	0.86
13	B	1455	1399	14.02	8.40	0.75	0.86
14	B	1275	1226	59.73	3.72	0.75	0.86
15	B	1124	1081	1.22	1.06	0.75	0.86
16	B	849	817	18.72	1.10	0.75	0.86
17	B	605	582	14.30	7.31	0.75	0.86
18	B	358	344	6.01	1.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12494.9 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 12017.6 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/aug-cc-pVTZ

A	B	C
0.25598	0.03089	0.02837

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

Geometric Data calculated at HSEh1PBE/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.684	1.176
C2	-0.308	-0.684	1.176
Br3	-0.308	1.797	-0.293
Br4	0.308	-1.797	-0.293
H5	0.025	1.213	2.086
H6	1.391	0.645	1.100
H7	-0.025	-1.213	2.086
H8	-1.391	-0.645	1.100

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5008	1.9432	2.8831	1.0892	1.0865	2.1300	2.1589
C2	1.5008		2.8831	1.9432	2.1300	2.1589	1.0892	1.0865
Br3	1.9432	2.8831		3.6456	2.4716	2.4808	3.8462	3.0118
Br4	2.8831	1.9432	3.6456		3.8462	3.0118	2.4716	2.4808
H5	1.0892	2.1300	2.4716	3.8462		1.7780	2.4263	2.5358
H6	1.0865	2.1589	2.4808	3.0118	1.7780		2.5358	3.0670
H7	2.1300	1.0892	3.8462	2.4716	2.4263	2.5358		1.7780
H8	2.1589	1.0865	3.0118	2.4808	2.5358	3.0670	1.7780

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	113.049	C1	C2	H7	109.623
C1	C2	H8	112.114	C2	C1	Br3	113.049
C2	C1	H5	109.623	C2	C1	H6	112.114
Br3	C1	H5	105.714	Br3	C1	H6	106.483
Br4	C2	H7	105.714	Br4	C2	H8	106.483
H5	C1	H6	109.606	H7	C2	H8	109.606

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.363
2	C	-0.363
3	Br	-0.058
4	Br	-0.058
5	H	0.189
6	H	0.232
7	H	0.189
8	H	0.232

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	2.596	2.596
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.411	0.964	0.000
y	0.964	-54.042	0.000
z	0.000	0.000	-45.206

Traceless
	x	y	z
x	0.213	0.964	0.000
y	0.964	-6.733	0.000
z	0.000	0.000	6.520

Polar
3z²-r²	13.040
x²-y²	4.631
xy	0.964
xz	0.000
yz	0.000

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

	x	y	z
x	8.712	-0.651	0.000
y	-0.651	12.012	0.000
z	0.000	0.000	10.210

<r²> (average value of r²) Å²

<r²>	311.661
(<r²>)^1/2	17.654

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

using model chemistry: HSEh1PBE/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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