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 B97D3/6-31G**

	hartrees
Energy at 0K	-5224.601377
Energy at 298.15K
HF Energy	-5224.601377
Nuclear repulsion energy	413.134183

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 B97D3/6-31G**

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_g	3075	3075	0.00	150.40	0.05	0.10
2	A_g	1473	1473	0.00	14.46	0.72	0.83
3	A_g	1250	1250	0.00	36.07	0.45	0.63
4	A_g	1051	1051	0.00	15.52	0.67	0.80
5	A_g	622	622	0.00	115.15	0.29	0.44
6	A_g	182	182	0.00	5.63	0.30	0.47
7	A_u	3167	3167	2.82	0.00	0.00	0.00
8	A_u	1071	1071	2.90	0.00	0.00	0.00
9	A_u	747	747	4.32	0.00	0.00	0.00
10	A_u	101	101	4.28	0.00	0.00	0.00
11	B_g	3145	3145	0.00	92.98	0.75	0.86
12	B_g	1264	1264	0.00	6.17	0.75	0.86
13	B_g	915	915	0.00	7.36	0.75	0.86
14	B_u	3083	3083	8.84	0.00	0.00	0.00
15	B_u	1464	1464	4.52	0.00	0.00	0.00
16	B_u	1179	1179	57.96	0.00	0.00	0.00
17	B_u	554	554	87.45	0.00	0.00	0.00
18	B_u	174	174	8.01	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12258.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12258.3 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 B97D3/6-31G**

A	B	C
0.93010	0.01933	0.01907

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.501	0.565	0.000
C2	-0.501	-0.565	0.000
Br3	-0.501	2.285	0.000
Br4	0.501	-2.285	0.000
H5	1.123	0.574	0.898
H6	1.123	0.574	-0.898
H7	-1.123	-0.574	0.898
H8	-1.123	-0.574	-0.898

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5103	1.9913	2.8497	1.0921	1.0921	2.1773	2.1773
C2	1.5103		2.8497	1.9913	2.1773	2.1773	1.0921	1.0921
Br3	1.9913	2.8497		4.6788	2.5243	2.5243	3.0604	3.0604
Br4	2.8497	1.9913	4.6788		3.0604	3.0604	2.5243	2.5243
H5	1.0921	2.1773	2.5243	3.0604		1.7965	2.5215	3.0960
H6	1.0921	2.1773	2.5243	3.0604	1.7965		3.0960	2.5215
H7	2.1773	1.0921	3.0604	2.5243	2.5215	3.0960		1.7965
H8	2.1773	1.0921	3.0604	2.5243	3.0960	2.5215	1.7965

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	108.157	C1	C2	H7	112.579
C1	C2	H8	112.579	C2	C1	Br3	108.157
C2	C1	H5	112.579	C2	C1	H6	112.579
Br3	C1	H5	106.208	Br3	C1	H6	106.208
Br4	C2	H7	106.208	Br4	C2	H8	106.208
H5	C1	H6	110.665	H7	C2	H8	110.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.217
2	C	-0.217
3	Br	-0.134
4	Br	-0.134
5	H	0.176
6	H	0.176
7	H	0.176
8	H	0.176

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	-47.779	1.277	0.000
y	1.277	-54.736	0.000
z	0.000	0.000	-48.548

Traceless
	x	y	z
x	3.863	1.277	0.000
y	1.277	-6.573	0.000
z	0.000	0.000	2.709

Polar
3z²-r²	5.419
x²-y²	6.958
xy	1.277
xz	0.000
yz	0.000

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

	x	y	z
x	6.928	-1.945	0.000
y	-1.945	13.004	0.000
z	0.000	0.000	5.993

<r²> (average value of r²) Å²

<r²>	430.978
(<r²>)^1/2	20.760

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-31G**

	hartrees
Energy at 0K	-5224.598525
Energy at 298.15K
HF Energy	-5224.598525
Nuclear repulsion energy	451.043187

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 B97D3/6-31G**

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	3122	3122	0.20	102.21	0.75	0.86
2	A	3050	3050	19.89	235.61	0.02	0.03
3	A	1449	1449	0.12	6.06	0.64	0.78
4	A	1283	1283	24.69	4.72	0.61	0.76
5	A	1162	1162	2.99	18.94	0.75	0.86
6	A	1008	1008	0.96	3.76	0.63	0.77
7	A	888	888	7.45	7.92	0.47	0.64
8	A	527	527	10.69	17.94	0.08	0.15
9	A	224	224	1.23	1.26	0.26	0.41
10	A	85	85	0.17	0.88	0.71	0.83
11	B	3136	3136	3.89	31.53	0.75	0.86
12	B	3043	3043	3.08	67.69	0.75	0.86
13	B	1438	1438	7.99	18.13	0.75	0.86
14	B	1246	1246	66.65	0.89	0.75	0.86
15	B	1097	1097	2.02	5.82	0.75	0.86
16	B	823	823	18.36	0.70	0.75	0.86
17	B	558	558	15.28	9.09	0.75	0.86
18	B	347	347	8.79	3.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12241.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12241.5 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 B97D3/6-31G**

A	B	C
0.24002	0.03139	0.02858

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

Geometric Data calculated at B97D3/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.309	0.690	1.224
C2	-0.309	-0.690	1.224
Br3	-0.309	1.781	-0.303
Br4	0.309	-1.781	-0.303
H5	0.006	1.240	2.123
H6	1.399	0.655	1.151
H7	-0.006	-1.240	2.123
H8	-1.399	-0.655	1.151

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5120	1.9764	2.9048	1.0961	1.0928	2.1521	2.1750
C2	1.5120		2.9048	1.9764	2.1521	2.1750	1.0961	1.0928
Br3	1.9764	2.9048		3.6144	2.5054	2.5100	3.8863	3.0387
Br4	2.9048	1.9764	3.6144		3.8863	3.0387	2.5054	2.5100
H5	1.0961	2.1521	2.5054	3.8863		1.7962	2.4806	2.5513
H6	1.0928	2.1750	2.5100	3.0387	1.7962		2.5513	3.0889
H7	2.1521	1.0961	3.8863	2.5054	2.4806	2.5513		1.7962
H8	2.1750	1.0928	3.0387	2.5100	2.5513	3.0889	1.7962

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	112.069	C1	C2	H7	110.196
C1	C2	H8	112.231	C2	C1	Br3	112.069
C2	C1	H5	110.196	C2	C1	H6	112.231
Br3	C1	H5	105.660	Br3	C1	H6	106.125
Br4	C2	H7	105.660	Br4	C2	H8	106.125
H5	C1	H6	110.295	H7	C2	H8	110.295

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.220
2	C	-0.220
3	Br	-0.118
4	Br	-0.118
5	H	0.163
6	H	0.175
7	H	0.163
8	H	0.175

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	2.656	2.656
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.251	0.882	0.000
y	0.882	-52.646	0.000
z	0.000	0.000	-43.795

Traceless
	x	y	z
x	-0.031	0.882	0.000
y	0.882	-6.623	0.000
z	0.000	0.000	6.654

Polar
3z²-r²	13.308
x²-y²	4.395
xy	0.882
xz	0.000
yz	0.000

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

	x	y	z
x	6.297	-0.752	0.000
y	-0.752	9.470	0.000
z	0.000	0.000	8.348

<r²> (average value of r²) Å²

<r²>	309.549
(<r²>)^1/2	17.594

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

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2BrCH2Br (Ethane, 1,2-dibromo-)

using model chemistry: B97D3/6-31G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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