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/6-31G

	hartrees
Energy at 0K	-5220.830021
Energy at 298.15K	-5220.840066
HF Energy	-5220.830021
Nuclear repulsion energy	409.019311

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3081	3038	0.00
2	A_g	1482	1461	0.00
3	A_g	1258	1241	0.00
4	A_g	1082	1067	0.00
5	A_g	618	609	0.00
6	A_g	182	179	0.00
7	A_u	3180	3136	2.63
8	A_u	1078	1063	2.73
9	A_u	757	747	8.70
10	A_u	102	100	4.89
11	B_g	3155	3111	0.00
12	B_g	1278	1260	0.00
13	B_g	906	893	0.00
14	B_u	3089	3046	6.80
15	B_u	1476	1456	13.17
16	B_u	1198	1182	41.50
17	B_u	559	551	88.11
18	B_u	174	172	9.57

Unscaled Zero Point Vibrational Energy (zpe) 12326.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 12156.2 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 PBEPBE/6-31G

A	B	C
0.91320	0.01897	0.01872

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.510	0.554	0.000
C2	-0.510	-0.554	0.000
Br3	-0.510	2.306	0.000
Br4	0.510	-2.306	0.000
H5	1.130	0.569	0.905
H6	1.130	0.569	-0.905
H7	-1.130	-0.569	0.905
H8	-1.130	-0.569	-0.905

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5063	2.0278	2.8597	1.0968	1.0968	2.1842	2.1842
C2	1.5063		2.8597	2.0278	2.1842	2.1842	1.0968	1.0968
Br3	2.0278	2.8597		4.7235	2.5549	2.5549	3.0769	3.0769
Br4	2.8597	2.0278	4.7235		3.0769	3.0769	2.5549	2.5549
H5	1.0968	2.1842	2.5549	3.0769		1.8095	2.5306	3.1110
H6	1.0968	2.1842	2.5549	3.0769	1.8095		3.1110	2.5306
H7	2.1842	1.0968	3.0769	2.5549	2.5306	3.1110		1.8095
H8	2.1842	1.0968	3.0769	2.5549	3.1110	2.5306	1.8095

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	107.106	C1	C2	H7	113.147
C1	C2	H8	113.147	C2	C1	Br3	107.106
C2	C1	H5	113.147	C2	C1	H6	113.147
Br3	C1	H5	105.819	Br3	C1	H6	105.819
Br4	C2	H7	105.819	Br4	C2	H8	105.819
H5	C1	H6	111.159	H7	C2	H8	111.159

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.489
2	C	-0.489
3	Br	0.012
4	Br	0.012
5	H	0.238
6	H	0.238
7	H	0.238
8	H	0.238

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	-48.598	1.787	0.000
y	1.787	-56.818	0.000
z	0.000	0.000	-49.246

Traceless
	x	y	z
x	4.434	1.787	0.000
y	1.787	-7.896	0.000
z	0.000	0.000	3.462

Polar
3z²-r²	6.924
x²-y²	8.220
xy	1.787
xz	0.000
yz	0.000

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

	x	y	z
x	5.428	-2.712	0.000
y	-2.712	12.479	0.000
z	0.000	0.000	3.962

<r²> (average value of r²) Å²

<r²>	439.130
(<r²>)^1/2	20.955

Conformer 2 (C2)

Jump to S1C1

Energy calculated at PBEPBE/6-31G

	hartrees
Energy at 0K	-5220.825823
Energy at 298.15K
HF Energy	-5220.825823
Nuclear repulsion energy	448.744764

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/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	3129	3086	0.08	116.56	0.75	0.86
2	A	3055	3013	12.26	265.25	0.01	0.02
3	A	1457	1437	1.46	9.03	0.64	0.78
4	A	1291	1273	20.68	7.54	0.66	0.80
5	A	1167	1151	1.87	37.07	0.73	0.85
6	A	1043	1029	2.74	5.95	0.49	0.65
7	A	888	876	9.00	19.23	0.57	0.72
8	A	522	514	10.97	17.76	0.11	0.20
9	A	223	220	1.32	1.99	0.47	0.64
10	A	75	74	0.18	1.93	0.74	0.85
11	B	3144	3101	2.92	37.78	0.75	0.86
12	B	3046	3004	2.24	76.55	0.75	0.86
13	B	1454	1434	17.37	23.74	0.75	0.86
14	B	1261	1244	48.00	2.00	0.75	0.86
15	B	1105	1089	2.25	12.33	0.75	0.86
16	B	827	815	25.88	0.99	0.75	0.86
17	B	555	547	15.96	12.63	0.75	0.86
18	B	345	340	9.69	5.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12293.3 cm^-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 12123.6 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 PBEPBE/6-31G

A	B	C
0.22964	0.03153	0.02856

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

Geometric Data calculated at PBEPBE/6-31G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.315	0.685	1.258
C2	-0.315	-0.685	1.258
Br3	-0.315	1.775	-0.311
Br4	0.315	-1.775	-0.311
H5	0.010	1.258	2.146
H6	1.409	0.650	1.176
H7	-0.010	-1.258	2.146
H8	-1.409	-0.650	1.176

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5072	2.0112	2.9170	1.1007	1.0975	2.1608	2.1817
C2	1.5072		2.9170	2.0112	2.1608	2.1817	1.1007	1.0975
Br3	2.0112	2.9170		3.6056	2.5315	2.5393	3.9151	3.0474
Br4	2.9170	2.0112	3.6056		3.9151	3.0474	2.5315	2.5393
H5	1.1007	2.1608	2.5315	3.9151		1.8079	2.5161	2.5680
H6	1.0975	2.1817	2.5393	3.0474	1.8079		2.5680	3.1033
H7	2.1608	1.1007	3.9151	2.5315	2.5161	2.5680		1.8079
H8	2.1817	1.0975	3.0474	2.5393	2.5680	3.1033	1.8079

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	111.197	C1	C2	H7	110.939
C1	C2	H8	112.824	C2	C1	Br3	111.197
C2	C1	H5	110.939	C2	C1	H6	112.824
Br3	C1	H5	105.083	Br3	C1	H6	105.752
Br4	C2	H7	105.083	Br4	C2	H8	105.752
H5	C1	H6	110.655	H7	C2	H8	110.655

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.498
2	C	-0.498
3	Br	0.031
4	Br	0.031
5	H	0.229
6	H	0.238
7	H	0.229
8	H	0.238

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	2.975	2.975
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.983	1.042	0.000
y	1.042	-53.626	0.000
z	0.000	0.000	-44.609

Traceless
	x	y	z
x	0.135	1.042	0.000
y	1.042	-6.830	0.000
z	0.000	0.000	6.695

Polar
3z²-r²	13.390
x²-y²	4.643
xy	1.042
xz	0.000
yz	0.000

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

	x	y	z
x	4.525	-1.010	0.000
y	-1.010	7.748	0.000
z	0.000	0.000	7.499

<r²> (average value of r²) Å²

<r²>	310.660
(<r²>)^1/2	17.626

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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