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 M06-2X/3-21G

	hartrees
Energy at 0K	-5201.873663
Energy at 298.15K	-5201.883926
HF Energy	-5201.873663
Nuclear repulsion energy	411.946560

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 M06-2X/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3079	0.00
2	A_g	1548	1484	0.00
3	A_g	1355	1299	0.00
4	A_g	1073	1028	0.00
5	A_g	703	674	0.00
6	A_g	195	187	0.00
7	A_u	3297	3161	0.26
8	A_u	1174	1126	2.29
9	A_u	802	769	8.36
10	A_u	114	109	4.32
11	B_g	3274	3139	0.00
12	B_g	1357	1301	0.00
13	B_g	965	925	0.00
14	B_u	3221	3088	3.18
15	B_u	1546	1482	19.02
16	B_u	1290	1237	53.64
17	B_u	643	616	66.52
18	B_u	183	176	6.49

Unscaled Zero Point Vibrational Energy (zpe) 12975.5 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12439.6 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 M06-2X/3-21G

A	B	C
0.93292	0.01919	0.01894

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.566	0.000
C2	-0.502	-0.566	0.000
Br3	-0.502	2.293	0.000
Br4	0.502	-2.293	0.000
H5	1.120	0.561	0.895
H6	1.120	0.561	-0.895
H7	-1.120	-0.561	0.895
H8	-1.120	-0.561	-0.895

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5126	1.9984	2.8591	1.0878	1.0878	2.1686	2.1686
C2	1.5126		2.8591	1.9984	2.1686	2.1686	1.0878	1.0878
Br3	1.9984	2.8591		4.6956	2.5364	2.5364	3.0550	3.0550
Br4	2.8591	1.9984	4.6956		3.0550	3.0550	2.5364	2.5364
H5	1.0878	2.1686	2.5364	3.0550		1.7899	2.5061	3.0796
H6	1.0878	2.1686	2.5364	3.0550	1.7899		3.0796	2.5061
H7	2.1686	1.0878	3.0550	2.5364	2.5061	3.0796		1.7899
H8	2.1686	1.0878	3.0550	2.5364	3.0796	2.5061	1.7899

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	108.246	C1	C2	H7	111.983
C1	C2	H8	111.983	C2	C1	Br3	108.246
C2	C1	H5	111.983	C2	C1	H6	111.983
Br3	C1	H5	106.800	Br3	C1	H6	106.800
Br4	C2	H7	106.800	Br4	C2	H8	106.800
H5	C1	H6	110.722	H7	C2	H8	110.722

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.610
2	C	-0.610
3	Br	0.053
4	Br	0.053
5	H	0.279
6	H	0.279
7	H	0.279
8	H	0.279

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	-48.872	1.528	0.000
y	1.528	-56.541	0.000
z	0.000	0.000	-49.443

Traceless
	x	y	z
x	4.120	1.528	0.000
y	1.528	-7.384	0.000
z	0.000	0.000	3.264

Polar
3z²-r²	6.528
x²-y²	7.669
xy	1.528
xz	0.000
yz	0.000

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

	x	y	z
x	5.026	-2.796	0.000
y	-2.796	11.154	0.000
z	0.000	0.000	3.576

<r²> (average value of r²) Å²

<r²>	434.437
(<r²>)^1/2	20.843

Conformer 2 (C2)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-5201.870930
Energy at 298.15K
HF Energy	-5201.870930
Nuclear repulsion energy	448.800720

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 M06-2X/3-21G

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	3201	3069	0.24	98.82	0.73	0.85
2	A	3137	3007	6.43	200.05	0.02	0.04
3	A	1513	1451	0.89	8.69	0.73	0.84
4	A	1360	1304	20.99	5.57	0.63	0.77
5	A	1226	1176	1.72	28.10	0.74	0.85
6	A	1053	1009	2.89	3.91	0.67	0.81
7	A	915	878	10.66	15.08	0.56	0.72
8	A	574	550	8.23	17.93	0.13	0.23
9	A	229	220	1.08	1.97	0.49	0.66
10	A	81	77	0.25	2.17	0.74	0.85
11	B	3216	3083	0.62	24.56	0.75	0.86
12	B	3129	3000	1.76	55.89	0.75	0.86
13	B	1516	1453	21.84	23.34	0.75	0.86
14	B	1329	1274	51.30	1.78	0.75	0.86
15	B	1174	1126	1.78	11.20	0.75	0.86
16	B	855	820	25.36	1.59	0.75	0.86
17	B	612	587	13.31	15.25	0.75	0.86
18	B	361	346	5.41	4.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12740.2 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12214.0 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 M06-2X/3-21G

A	B	C
0.24006	0.03092	0.02821

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.314	0.689	1.223
C2	-0.314	-0.689	1.223
Br3	-0.314	1.794	-0.303
Br4	0.314	-1.794	-0.303
H5	0.025	1.230	2.125
H6	1.399	0.637	1.147
H7	-0.025	-1.230	2.125
H8	-1.399	-0.637	1.147

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5146	1.9859	2.9144	1.0909	1.0884	2.1476	2.1674
C2	1.5146		2.9144	1.9859	2.1476	2.1674	1.0909	1.0884
Br3	1.9859	2.9144		3.6425	2.5153	2.5251	3.8889	3.0313
Br4	2.9144	1.9859	3.6425		3.8889	3.0313	2.5153	2.5251
H5	1.0909	2.1476	2.5153	3.8889		1.7874	2.4609	2.5432
H6	1.0884	2.1674	2.5251	3.0313	1.7874		2.5432	3.0737
H7	2.1476	1.0909	3.8889	2.5153	2.4609	2.5432		1.7874
H8	2.1674	1.0884	3.0313	2.5251	2.5432	3.0737	1.7874

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	112.023	C1	C2	H7	109.957
C1	C2	H8	111.699	C2	C1	Br3	112.023
C2	C1	H5	109.957	C2	C1	H6	111.699
Br3	C1	H5	105.982	Br3	C1	H6	106.776
Br4	C2	H7	105.982	Br4	C2	H8	106.776
H5	C1	H6	110.211	H7	C2	H8	110.211

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.622
2	C	-0.622
3	Br	0.071
4	Br	0.071
5	H	0.273
6	H	0.278
7	H	0.273
8	H	0.278

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	2.692	2.692
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.220	0.891	0.000
y	0.891	-53.526	0.000
z	0.000	0.000	-45.379

Traceless
	x	y	z
x	0.232	0.891	0.000
y	0.891	-6.227	0.000
z	0.000	0.000	5.995

Polar
3z²-r²	11.989
x²-y²	4.306
xy	0.891
xz	0.000
yz	0.000

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

	x	y	z
x	4.166	-1.071	0.000
y	-1.071	7.064	0.000
z	0.000	0.000	6.950

<r²> (average value of r²) Å²

<r²>	313.694
(<r²>)^1/2	17.711

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

using model chemistry: M06-2X/3-21G

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: M06-2X/3-21G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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