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 TPSSh/3-21G*

	hartrees
Energy at 0K	-5202.020843
Energy at 298.15K
HF Energy	-5202.020843
Nuclear repulsion energy	416.091952

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 TPSSh/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_g	3120	3013	0.00	139.76	0.07	0.13
2	A_g	1534	1481	0.00	20.10	0.75	0.86
3	A_g	1303	1258	0.00	26.96	0.46	0.63
4	A_g	1030	994	0.00	13.14	0.71	0.83
5	A_g	668	645	0.00	93.12	0.29	0.45
6	A_g	189	183	0.00	4.06	0.33	0.49
7	A_u	3208	3098	1.35	0.00	0.00	0.00
8	A_u	1129	1090	3.58	0.00	0.00	0.00
9	A_u	774	748	7.40	0.00	0.00	0.00
10	A_u	107	104	3.97	0.00	0.00	0.00
11	B_g	3182	3072	0.00	92.44	0.75	0.86
12	B_g	1324	1279	0.00	9.54	0.75	0.86
13	B_g	946	914	0.00	9.64	0.75	0.86
14	B_u	3129	3021	6.33	0.00	0.00	0.00
15	B_u	1533	1480	10.52	0.00	0.00	0.00
16	B_u	1238	1195	45.63	0.00	0.00	0.00
17	B_u	611	590	73.57	0.00	0.00	0.00
18	B_u	175	169	7.90	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12599.0 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12166.9 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 TPSSh/3-21G*

A	B	C
0.92040	0.01967	0.01940

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.506	0.568	0.000
C2	-0.506	-0.568	0.000
Br3	-0.506	2.263	0.000
Br4	0.506	-2.263	0.000
H5	1.122	0.564	0.899
H6	1.122	0.564	-0.899
H7	-1.122	-0.564	0.899
H8	-1.122	-0.564	-0.899

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5216	1.9736	2.8316	1.0900	1.0900	2.1777	2.1777
C2	1.5216		2.8316	1.9736	2.1777	2.1777	1.0900	1.0900
Br3	1.9736	2.8316		4.6379	2.5188	2.5188	3.0304	3.0304
Br4	2.8316	1.9736	4.6379		3.0304	3.0304	2.5188	2.5188
H5	1.0900	2.1777	2.5188	3.0304		1.7976	2.5128	3.0895
H6	1.0900	2.1777	2.5188	3.0304	1.7976		3.0895	2.5128
H7	2.1777	1.0900	3.0304	2.5188	2.5128	3.0895		1.7976
H8	2.1777	1.0900	3.0304	2.5188	3.0895	2.5128	1.7976

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	107.512	C1	C2	H7	111.923
C1	C2	H8	111.923	C2	C1	Br3	107.512
C2	C1	H5	111.923	C2	C1	H6	111.923
Br3	C1	H5	107.041	Br3	C1	H6	107.041
Br4	C2	H7	107.041	Br4	C2	H8	107.041
H5	C1	H6	111.085	H7	C2	H8	111.085

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.471
2	C	-0.471
3	Br	-0.071
4	Br	-0.071
5	H	0.271
6	H	0.271
7	H	0.271
8	H	0.271

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

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

	x	y	z
x	6.243	-2.007	0.000
y	-2.007	11.728	0.000
z	0.000	0.000	5.240

<r²> (average value of r²) Å²

<r²>	424.330
(<r²>)^1/2	20.599

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/3-21G*

	hartrees
Energy at 0K	-5202.017209
Energy at 298.15K
HF Energy	-5202.017209
Nuclear repulsion energy	458.568232

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 TPSSh/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	3159	3051	0.12	99.80	0.75	0.86
2	A	3097	2991	16.57	205.51	0.02	0.04
3	A	1515	1463	0.12	7.95	0.67	0.80
4	A	1336	1290	19.33	4.83	0.70	0.82
5	A	1200	1159	2.39	20.94	0.75	0.86
6	A	1005	970	1.23	3.29	0.75	0.86
7	A	921	890	10.00	7.80	0.54	0.70
8	A	578	558	8.66	17.44	0.09	0.17
9	A	218	211	0.93	0.85	0.38	0.55
10	A	82	79	0.14	0.82	0.73	0.84
11	B	3176	3067	2.70	31.47	0.75	0.86
12	B	3088	2982	2.20	62.48	0.75	0.86
13	B	1516	1464	13.35	21.38	0.75	0.86
14	B	1314	1269	42.95	0.51	0.75	0.86
15	B	1154	1115	2.57	7.52	0.75	0.86
16	B	852	823	20.92	0.73	0.75	0.86
17	B	609	588	9.62	9.45	0.75	0.86
18	B	353	341	6.35	3.00	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12586.7 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12155.0 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 TPSSh/3-21G*

A	B	C
0.23355	0.03333	0.03007

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

Geometric Data calculated at TPSSh/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.306	0.698	1.246
C2	-0.306	-0.698	1.246
Br3	-0.306	1.724	-0.308
Br4	0.306	-1.724	-0.308
H5	-0.015	1.255	2.131
H6	1.395	0.658	1.190
H7	0.015	-1.255	2.131
H8	-1.395	-0.658	1.190

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5249	1.9599	2.8779	1.0940	1.0908	2.1641	2.1762
C2	1.5249		2.8779	1.9599	2.1641	2.1762	1.0940	1.0908
Br3	1.9599	2.8779		3.5018	2.5011	2.5046	3.8635	3.0174
Br4	2.8779	1.9599	3.5018		3.8635	3.0174	2.5011	2.5046
H5	1.0940	2.1641	2.5011	3.8635		1.7971	2.5097	2.5392
H6	1.0908	2.1762	2.5046	3.0174	1.7971		2.5392	3.0843
H7	2.1641	1.0940	3.8635	2.5011	2.5097	2.5392		1.7971
H8	2.1762	1.0908	3.0174	2.5046	2.5392	3.0843	1.7971

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	110.727	C1	C2	H7	110.361
C1	C2	H8	111.525	C2	C1	Br3	110.727
C2	C1	H5	110.361	C2	C1	H6	111.525
Br3	C1	H5	106.486	Br3	C1	H6	106.888
Br4	C2	H7	106.486	Br4	C2	H8	106.888
H5	C1	H6	110.682	H7	C2	H8	110.682

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.474
2	C	-0.474
3	Br	-0.055
4	Br	-0.055
5	H	0.260
6	H	0.270
7	H	0.260
8	H	0.270

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	2.565	2.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	5.569	-0.748	0.000
y	-0.748	8.294	0.000
z	0.000	0.000	7.767

<r²> (average value of r²) Å²

<r²>	296.745
(<r²>)^1/2	17.226

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

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

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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