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 PBEPBE/3-21G*

	hartrees
Energy at 0K	-5201.347022
Energy at 298.15K	-5201.357150
HF Energy	-5201.347022
Nuclear repulsion energy	415.221542

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 PBEPBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3052	2910	0.00
2	A_g	1488	1419	0.00
3	A_g	1264	1206	0.00
4	A_g	1025	977	0.00
5	A_g	660	630	0.00
6	A_g	188	179	0.00
7	A_u	3140	2994	1.05
8	A_u	1102	1050	3.78
9	A_u	763	727	8.43
10	A_u	111	105	3.40
11	B_g	3113	2968	0.00
12	B_g	1289	1229	0.00
13	B_g	922	879	0.00
14	B_u	3061	2919	5.65
15	B_u	1488	1419	12.03
16	B_u	1200	1145	37.21
17	B_u	604	576	67.71
18	B_u	178	170	7.57

Unscaled Zero Point Vibrational Energy (zpe) 12323.0 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 11749.9 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 PBEPBE/3-21G*

A	B	C
0.91675	0.01959	0.01932

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.505	0.570	0.000
C2	-0.505	-0.570	0.000
Br3	-0.505	2.268	0.000
Br4	0.505	-2.268	0.000
H5	1.129	0.562	0.904
H6	1.129	0.562	-0.904
H7	-1.129	-0.562	0.904
H8	-1.129	-0.562	-0.904

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5227	1.9759	2.8378	1.0986	1.0986	2.1836	2.1836
C2	1.5227		2.8378	1.9759	2.1836	2.1836	1.0986	1.0986
Br3	1.9759	2.8378		4.6471	2.5294	2.5294	3.0357	3.0357
Br4	2.8378	1.9759	4.6471		3.0357	3.0357	2.5294	2.5294
H5	1.0986	2.1836	2.5294	3.0357		1.8084	2.5221	3.1034
H6	1.0986	2.1836	2.5294	3.0357	1.8084		3.1034	2.5221
H7	2.1836	1.0986	3.0357	2.5294	2.5221	3.1034		1.8084
H8	2.1836	1.0986	3.0357	2.5294	3.1034	2.5221	1.8084

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	107.704	C1	C2	H7	111.803
C1	C2	H8	111.803	C2	C1	Br3	107.704
C2	C1	H5	111.803	C2	C1	H6	111.803
Br3	C1	H5	107.242	Br3	C1	H6	107.242
Br4	C2	H7	107.242	Br4	C2	H8	107.242
H5	C1	H6	110.781	H7	C2	H8	110.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.478
2	C	-0.478
3	Br	-0.054
4	Br	-0.054
5	H	0.266
6	H	0.266
7	H	0.266
8	H	0.266

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	-47.757	0.788	0.000
y	0.788	-53.656	0.000
z	0.000	0.000	-48.678

Traceless
	x	y	z
x	3.409	0.788	0.000
y	0.788	-5.438	0.000
z	0.000	0.000	2.029

Polar
3z²-r²	4.058
x²-y²	5.898
xy	0.788
xz	0.000
yz	0.000

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

	x	y	z
x	6.283	-1.976	0.000
y	-1.976	12.004	0.000
z	0.000	0.000	5.302

<r²> (average value of r²) Å²

<r²>	425.761
(<r²>)^1/2	20.634

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/3-21G*

	hartrees
Energy at 0K	-5201.343683
Energy at 298.15K
HF Energy	-5201.343683
Nuclear repulsion energy	457.018885

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 PBEPBE/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	3088	2945	0.09	98.47	0.75	0.86
2	A	3027	2886	13.98	212.17	0.02	0.03
3	A	1466	1397	0.63	8.05	0.64	0.78
4	A	1298	1238	17.14	5.79	0.71	0.83
5	A	1167	1113	2.46	23.34	0.75	0.86
6	A	995	948	2.06	3.16	0.64	0.78
7	A	899	857	9.39	8.76	0.53	0.69
8	A	571	544	6.82	15.16	0.09	0.16
9	A	219	208	0.95	0.85	0.36	0.53
10	A	80	76	0.11	0.79	0.73	0.84
11	B	3106	2962	2.15	32.00	0.75	0.86
12	B	3019	2878	2.02	63.84	0.75	0.86
13	B	1467	1399	16.79	21.95	0.75	0.86
14	B	1273	1214	37.32	0.42	0.75	0.86
15	B	1126	1073	2.63	7.92	0.75	0.86
16	B	828	789	22.45	0.72	0.75	0.86
17	B	601	573	8.44	7.92	0.75	0.86
18	B	350	334	5.91	2.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12289.1 cm^-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 11717.7 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 PBEPBE/3-21G*

A	B	C
0.23306	0.03304	0.02983

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

Geometric Data calculated at PBEPBE/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.699	1.246
C2	-0.304	-0.699	1.246
Br3	-0.304	1.732	-0.309
Br4	0.304	-1.732	-0.309
H5	-0.020	1.255	2.141
H6	1.401	0.660	1.196
H7	0.020	-1.255	2.141
H8	-1.401	-0.660	1.196

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5249	1.9630	2.8864	1.1026	1.0994	2.1688	2.1810
C2	1.5249		2.8864	1.9630	2.1688	2.1810	1.1026	1.0994
Br3	1.9630	2.8864		3.5174	2.5124	2.5140	3.8776	3.0317
Br4	2.8864	1.9630	3.5174		3.8776	3.0317	2.5124	2.5140
H5	1.1026	2.1688	2.5124	3.8776		1.8080	2.5113	2.5438
H6	1.0994	2.1810	2.5140	3.0317	1.8080		2.5438	3.0976
H7	2.1688	1.1026	3.8776	2.5124	2.5113	2.5438		1.8080
H8	2.1810	1.0994	3.0317	2.5140	2.5438	3.0976	1.8080

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	111.069	C1	C2	H7	110.226
C1	C2	H8	111.380	C2	C1	Br3	111.069
C2	C1	H5	110.226	C2	C1	H6	111.380
Br3	C1	H5	106.688	Br3	C1	H6	106.942
Br4	C2	H7	106.688	Br4	C2	H8	106.942
H5	C1	H6	110.385	H7	C2	H8	110.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.481
2	C	-0.481
3	Br	-0.040
4	Br	-0.040
5	H	0.256
6	H	0.265
7	H	0.256
8	H	0.265

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	2.407	2.407
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.363	0.629	0.000
y	0.629	-51.942	0.000
z	0.000	0.000	-43.844

Traceless
	x	y	z
x	-0.470	0.629	0.000
y	0.629	-5.839	0.000
z	0.000	0.000	6.308

Polar
3z²-r²	12.617
x²-y²	3.579
xy	0.629
xz	0.000
yz	0.000

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

	x	y	z
x	5.617	-0.726	0.000
y	-0.726	8.476	0.000
z	0.000	0.000	7.804

<r²> (average value of r²) Å²

<r²>	298.790
(<r²>)^1/2	17.286

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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