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/Def2TZVPP

	hartrees
Energy at 0K	-5226.804718
Energy at 298.15K
HF Energy	-5226.804718
Nuclear repulsion energy	416.447714

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/Def2TZVPP

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	3106	3106	0.00	163.50	0.03	0.07
2	A_g	1496	1496	0.00	7.64	0.75	0.86
3	A_g	1269	1269	0.00	40.07	0.42	0.59
4	A_g	1065	1065	0.00	12.42	0.71	0.83
5	A_g	648	648	0.00	109.72	0.28	0.44
6	A_g	185	185	0.00	4.55	0.28	0.44
7	A_u	3190	3190	0.37	0.00	0.00	0.00
8	A_u	1090	1090	2.87	0.00	0.00	0.00
9	A_u	751	751	3.24	0.00	0.00	0.00
10	A_u	99	99	4.60	0.00	0.00	0.00
11	B_g	3167	3167	0.00	77.86	0.75	0.86
12	B_g	1285	1285	0.00	2.33	0.75	0.86
13	B_g	937	937	0.00	2.24	0.75	0.86
14	B_u	3114	3114	5.48	0.00	0.00	0.00
15	B_u	1492	1492	6.23	0.00	0.00	0.00
16	B_u	1199	1199	56.31	0.00	0.00	0.00
17	B_u	584	584	81.07	0.00	0.00	0.00
18	B_u	169	169	7.93	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12422.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12422.4 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/Def2TZVPP

A	B	C
0.94348	0.01963	0.01937

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.496	0.565	0.000
C2	-0.496	-0.565	0.000
Br3	-0.496	2.267	0.000
Br4	0.496	-2.267	0.000
H5	1.114	0.578	0.892
H6	1.114	0.578	-0.892
H7	-1.114	-0.578	0.892
H8	-1.114	-0.578	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5049	1.9703	2.8328	1.0855	1.0855	2.1677	2.1677
C2	1.5049		2.8328	1.9703	2.1677	2.1677	1.0855	1.0855
Br3	1.9703	2.8328		4.6421	2.4989	2.4989	3.0455	3.0455
Br4	2.8328	1.9703	4.6421		3.0455	3.0455	2.4989	2.4989
H5	1.0855	2.1677	2.4989	3.0455		1.7847	2.5109	3.0805
H6	1.0855	2.1677	2.4989	3.0455	1.7847		3.0805	2.5109
H7	2.1677	1.0855	3.0455	2.4989	2.5109	3.0805		1.7847
H8	2.1677	1.0855	3.0455	2.4989	3.0805	2.5109	1.7847

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	108.461	C1	C2	H7	112.602
C1	C2	H8	112.602	C2	C1	Br3	108.461
C2	C1	H5	112.602	C2	C1	H6	112.602
Br3	C1	H5	106.071	Br3	C1	H6	106.071
Br4	C2	H7	106.071	Br4	C2	H8	106.071
H5	C1	H6	110.581	H7	C2	H8	110.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.063
2	C	-0.063
3	Br	-0.163
4	Br	-0.163
5	H	0.113
6	H	0.113
7	H	0.113
8	H	0.113

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	8.267	-1.930	0.000
y	-1.930	14.364	0.000
z	0.000	0.000	7.214

<r²> (average value of r²) Å²

<r²>	425.488
(<r²>)^1/2	20.627

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/Def2TZVPP

	hartrees
Energy at 0K	-5226.800714
Energy at 298.15K
HF Energy	-5226.800714
Nuclear repulsion energy	450.819023

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/Def2TZVPP

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	3145	3145	0.01	88.91	0.75	0.85
2	A	3083	3083	15.98	262.79	0.02	0.04
3	A	1472	1472	0.34	3.34	0.75	0.86
4	A	1303	1303	19.51	2.98	0.40	0.57
5	A	1180	1180	1.71	7.91	0.73	0.84
6	A	1028	1028	1.07	1.77	0.66	0.79
7	A	902	902	7.35	4.88	0.29	0.45
8	A	554	554	8.48	18.70	0.06	0.12
9	A	220	220	1.23	1.45	0.36	0.53
10	A	74	74	0.24	0.99	0.68	0.81
11	B	3159	3159	1.41	26.65	0.75	0.86
12	B	3075	3075	1.89	49.37	0.75	0.86
13	B	1468	1468	9.94	10.60	0.75	0.86
14	B	1270	1270	68.96	3.14	0.75	0.86
15	B	1115	1115	1.68	2.35	0.75	0.86
16	B	842	842	18.30	1.11	0.75	0.86
17	B	585	585	16.32	9.41	0.75	0.86
18	B	347	347	6.73	2.17	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12410.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12410.6 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 TPSSh/Def2TZVPP

A	B	C
0.25244	0.03068	0.02815

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

Geometric Data calculated at TPSSh/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.686	1.186
C2	-0.312	-0.686	1.186
Br3	-0.312	1.802	-0.295
Br4	0.312	-1.802	-0.295
H5	0.025	1.220	2.092
H6	1.394	0.649	1.104
H7	-0.025	-1.220	2.092
H8	-1.394	-0.649	1.104

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5077	1.9563	2.8963	1.0896	1.0863	2.1377	2.1675
C2	1.5077		2.8963	1.9563	2.1377	2.1675	1.0896	1.0863
Br3	1.9563	2.8963		3.6583	2.4795	2.4891	3.8621	3.0224
Br4	2.8963	1.9563	3.6583		3.8621	3.0224	2.4795	2.4891
H5	1.0896	2.1377	2.4795	3.8621		1.7826	2.4414	2.5462
H6	1.0863	2.1675	2.4891	3.0224	1.7826		2.5462	3.0750
H7	2.1377	1.0896	3.8621	2.4795	2.4414	2.5462		1.7826
H8	2.1675	1.0863	3.0224	2.4891	2.5462	3.0750	1.7826

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	112.821	C1	C2	H7	109.729
C1	C2	H8	112.334	C2	C1	Br3	112.821
C2	C1	H5	109.729	C2	C1	H6	112.334
Br3	C1	H5	105.418	Br3	C1	H6	106.240
Br4	C2	H7	105.418	Br4	C2	H8	106.240
H5	C1	H6	110.025	H7	C2	H8	110.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.052
3	Br	-0.146
4	Br	-0.146
5	H	0.096
6	H	0.102
7	H	0.096
8	H	0.102

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	2.674	2.674
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	7.591	-0.747	0.000
y	-0.747	11.058	0.000
z	0.000	0.000	9.515

<r²> (average value of r²) Å²

<r²>	313.696
(<r²>)^1/2	17.711

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

using model chemistry: TPSSh/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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