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 B97D3/6-311G**

	hartrees
Energy at 0K	-5229.490523
Energy at 298.15K
HF Energy	-5229.490523
Nuclear repulsion energy	412.316579

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 B97D3/6-311G**

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	3062	3018	0.00	168.43	0.05	0.10
2	A_g	1463	1442	0.00	11.67	0.75	0.86
3	A_g	1253	1235	0.00	38.92	0.51	0.68
4	A_g	1045	1030	0.00	20.75	0.64	0.78
5	A_g	615	606	0.00	138.92	0.29	0.45
6	A_g	180	178	0.00	5.68	0.35	0.51
7	A_u	3149	3104	3.45	0.00	0.00	0.00
8	A_u	1079	1064	4.40	0.00	0.00	0.00
9	A_u	754	743	5.50	0.00	0.00	0.00
10	A_u	104	102	4.31	0.00	0.00	0.00
11	B_g	3125	3080	0.00	96.83	0.75	0.86
12	B_g	1262	1244	0.00	3.09	0.75	0.86
13	B_g	925	912	0.00	6.06	0.75	0.86
14	B_u	3070	3026	9.95	0.00	0.00	0.00
15	B_u	1456	1435	5.86	0.00	0.00	0.00
16	B_u	1187	1170	60.07	0.00	0.00	0.00
17	B_u	544	536	90.53	0.00	0.00	0.00
18	B_u	175	173	8.27	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12224.0 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12049.2 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 B97D3/6-311G**

A	B	C
0.93539	0.01922	0.01897

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.500	0.565	0.000
C2	-0.500	-0.565	0.000
Br3	-0.500	2.292	0.000
Br4	0.500	-2.292	0.000
H5	1.119	0.578	0.897
H6	1.119	0.578	-0.897
H7	-1.119	-0.578	0.897
H8	-1.119	-0.578	-0.897

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5087	1.9951	2.8573	1.0903	1.0903	2.1756	2.1756
C2	1.5087		2.8573	1.9951	2.1756	2.1756	1.0903	1.0903
Br3	1.9951	2.8573		4.6918	2.5223	2.5223	3.0705	3.0705
Br4	2.8573	1.9951	4.6918		3.0705	3.0705	2.5223	2.5223
H5	1.0903	2.1756	2.5223	3.0705		1.7938	2.5200	3.0932
H6	1.0903	2.1756	2.5223	3.0705	1.7938		3.0932	2.5200
H7	2.1756	1.0903	3.0705	2.5223	2.5200	3.0932		1.7938
H8	2.1756	1.0903	3.0705	2.5223	3.0932	2.5200	1.7938

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	108.473	C1	C2	H7	112.676
C1	C2	H8	112.676	C2	C1	Br3	108.473
C2	C1	H5	112.676	C2	C1	H6	112.676
Br3	C1	H5	105.918	Br3	C1	H6	105.918
Br4	C2	H7	105.918	Br4	C2	H8	105.918
H5	C1	H6	110.694	H7	C2	H8	110.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.295
2	C	-0.295
3	Br	-0.076
4	Br	-0.076
5	H	0.185
6	H	0.185
7	H	0.185
8	H	0.185

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	-48.698	1.355	0.000
y	1.355	-55.769	0.000
z	0.000	0.000	-49.376

Traceless
	x	y	z
x	3.875	1.355	0.000
y	1.355	-6.732	0.000
z	0.000	0.000	2.857

Polar
3z²-r²	5.714
x²-y²	7.071
xy	1.355
xz	0.000
yz	0.000

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

	x	y	z
x	6.868	-2.235	0.000
y	-2.235	13.830	0.000
z	0.000	0.000	5.551

<r²> (average value of r²) Å²

<r²>	433.647
(<r²>)^1/2	20.824

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-5229.486668
Energy at 298.15K
HF Energy	-5229.486668
Nuclear repulsion energy	445.024402

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 B97D3/6-311G**

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	3101	3057	0.16	107.75	0.75	0.86
2	A	3037	2993	20.46	272.63	0.02	0.03
3	A	1438	1417	0.91	3.79	0.69	0.82
4	A	1282	1263	24.22	5.20	0.59	0.74
5	A	1164	1147	3.08	16.69	0.75	0.86
6	A	1012	997	1.05	3.24	0.52	0.69
7	A	885	872	9.28	10.36	0.44	0.61
8	A	519	512	9.81	17.19	0.07	0.14
9	A	226	223	1.33	2.14	0.42	0.59
10	A	78	77	0.21	1.55	0.73	0.84
11	B	3116	3071	4.44	30.52	0.75	0.86
12	B	3028	2985	2.85	68.26	0.75	0.86
13	B	1431	1410	10.31	14.57	0.75	0.86
14	B	1249	1231	77.76	2.71	0.75	0.86
15	B	1100	1084	2.93	5.74	0.75	0.86
16	B	828	816	22.94	1.32	0.75	0.86
17	B	552	544	20.35	10.66	0.75	0.86
18	B	346	341	8.63	3.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12194.6 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12020.2 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 B97D3/6-311G**

A	B	C
0.25062	0.02966	0.02727

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.687	1.190
C2	-0.314	-0.687	1.190
Br3	-0.314	1.835	-0.296
Br4	0.314	-1.835	-0.296
H5	0.028	1.220	2.103
H6	1.401	0.649	1.105
H7	-0.028	-1.220	2.103
H8	-1.401	-0.649	1.105

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5108	1.9797	2.9275	1.0946	1.0911	2.1415	2.1751
C2	1.5108		2.9275	1.9797	2.1415	2.1751	1.0946	1.0911
Br3	1.9797	2.9275		3.7230	2.5002	2.5115	3.8945	3.0519
Br4	2.9275	1.9797	3.7230		3.8945	3.0519	2.5002	2.5115
H5	1.0946	2.1415	2.5002	3.8945		1.7904	2.4398	2.5552
H6	1.0911	2.1751	2.5115	3.0519	1.7904		2.5552	3.0873
H7	2.1415	1.0946	3.8945	2.5002	2.4398	2.5552		1.7904
H8	2.1751	1.0911	3.0519	2.5115	2.5552	3.0873	1.7904

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	113.322	C1	C2	H7	109.524
C1	C2	H8	112.434	C2	C1	Br3	113.322
C2	C1	H5	109.524	C2	C1	H6	112.434
Br3	C1	H5	105.161	Br3	C1	H6	106.101
Br4	C2	H7	105.161	Br4	C2	H8	106.101
H5	C1	H6	110.003	H7	C2	H8	110.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.292
2	C	-0.292
3	Br	-0.063
4	Br	-0.063
5	H	0.171
6	H	0.184
7	H	0.171
8	H	0.184

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	2.697	2.697
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.095	0.895	0.000
y	0.895	-53.722	0.000
z	0.000	0.000	-44.843

Traceless
	x	y	z
x	0.188	0.895	0.000
y	0.895	-6.752	0.000
z	0.000	0.000	6.565

Polar
3z²-r²	13.129
x²-y²	4.627
xy	0.895
xz	0.000
yz	0.000

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

	x	y	z
x	6.062	-0.850	0.000
y	-0.850	9.796	0.000
z	0.000	0.000	8.402

<r²> (average value of r²) Å²

<r²>	322.320
(<r²>)^1/2	17.953

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

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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