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/aug-cc-pVDZ

	hartrees
Energy at 0K	-5226.735684
Energy at 298.15K
HF Energy	-5226.735684
Nuclear repulsion energy	414.988327

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/aug-cc-pVDZ

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	3110	3008	0.00	164.55	0.02	0.05
2	A_g	1475	1427	0.00	5.35	0.75	0.86
3	A_g	1257	1216	0.00	49.00	0.30	0.47
4	A_g	1072	1037	0.00	10.34	0.73	0.84
5	A_g	643	622	0.00	120.37	0.25	0.41
6	A_g	186	180	0.00	5.19	0.22	0.36
7	A_u	3201	3096	0.32	0.00	0.00	0.00
8	A_u	1081	1046	2.33	0.00	0.00	0.00
9	A_u	748	723	2.73	0.00	0.00	0.00
10	A_u	101	98	4.67	0.00	0.00	0.00
11	B_g	3179	3075	0.00	74.58	0.75	0.86
12	B_g	1272	1231	0.00	1.79	0.75	0.86
13	B_g	933	902	0.00	1.00	0.75	0.86
14	B_u	3117	3015	5.66	0.00	0.02	0.04
15	B_u	1465	1417	5.80	0.00	0.00	0.00
16	B_u	1182	1143	56.59	0.00	0.33	0.50
17	B_u	580	561	87.36	0.00	0.25	0.41
18	B_u	172	167	7.93	0.00	0.21	0.35

Unscaled Zero Point Vibrational Energy (zpe) 12386.0 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 11981.0 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/aug-cc-pVDZ

A	B	C
0.93300	0.01951	0.01925

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.499	0.566	0.000
C2	-0.499	-0.566	0.000
Br3	-0.499	2.274	0.000
Br4	0.499	-2.274	0.000
H5	1.119	0.579	0.900
H6	1.119	0.579	-0.900
H7	-1.119	-0.579	0.900
H8	-1.119	-0.579	-0.900

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5104	1.9783	2.8405	1.0927	1.0927	2.1772	2.1772
C2	1.5104		2.8405	1.9783	2.1772	2.1772	1.0927	1.0927
Br3	1.9783	2.8405		4.6564	2.5104	2.5104	3.0549	3.0549
Br4	2.8405	1.9783	4.6564		3.0549	3.0549	2.5104	2.5104
H5	1.0927	2.1772	2.5104	3.0549		1.8006	2.5188	3.0963
H6	1.0927	2.1772	2.5104	3.0549	1.8006		3.0963	2.5188
H7	2.1772	1.0927	3.0549	2.5104	2.5188	3.0963		1.8006
H8	2.1772	1.0927	3.0549	2.5104	3.0963	2.5188	1.8006

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	108.270	C1	C2	H7	112.531
C1	C2	H8	112.531	C2	C1	Br3	108.270
C2	C1	H5	112.531	C2	C1	H6	112.531
Br3	C1	H5	106.041	Br3	C1	H6	106.041
Br4	C2	H7	106.041	Br4	C2	H8	106.041
H5	C1	H6	110.963	H7	C2	H8	110.963

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.072
2	C	0.072
3	Br	0.151
4	Br	0.151
5	H	-0.111
6	H	-0.111
7	H	-0.111
8	H	-0.111

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	9.177	-1.777	0.000
y	-1.777	15.202	0.000
z	0.000	0.000	8.248

<r²> (average value of r²) Å²

<r²>	428.147
(<r²>)^1/2	20.692

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-5226.731632
Energy at 298.15K
HF Energy	-5226.731632
Nuclear repulsion energy	449.959533

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/aug-cc-pVDZ

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	3155	3052	0.04	87.06	0.75	0.86
2	A	3085	2985	17.68	274.15	0.02	0.04
3	A	1450	1402	0.38	2.83	0.75	0.85
4	A	1290	1248	20.02	4.69	0.15	0.26
5	A	1175	1137	1.53	5.81	0.74	0.85
6	A	1033	999	1.30	1.30	0.61	0.76
7	A	898	869	6.56	4.51	0.21	0.34
8	A	551	533	9.15	23.63	0.05	0.09
9	A	222	214	1.23	1.40	0.21	0.35
10	A	75	72	0.23	0.78	0.62	0.76
11	B	3168	3064	1.41	30.26	0.75	0.86
12	B	3078	2977	2.18	44.37	0.75	0.86
13	B	1441	1394	10.30	9.32	0.75	0.86
14	B	1254	1213	70.16	3.78	0.75	0.86
15	B	1103	1067	1.45	1.16	0.75	0.86
16	B	834	806	17.94	0.92	0.75	0.86
17	B	581	562	17.64	7.96	0.75	0.86
18	B	349	338	7.28	1.99	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12370.2 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 11965.7 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 TPSSh/aug-cc-pVDZ

A	B	C
0.24901	0.03070	0.02813

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.312	0.689	1.195
C2	-0.312	-0.689	1.195
Br3	-0.312	1.801	-0.297
Br4	0.312	-1.801	-0.297
H5	0.016	1.226	2.105
H6	1.402	0.650	1.115
H7	-0.016	-1.226	2.105
H8	-1.402	-0.650	1.115

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5125	1.9632	2.9030	1.0968	1.0936	2.1449	2.1769
C2	1.5125		2.9030	1.9632	2.1449	2.1769	1.0968	1.0936
Br3	1.9632	2.9030		3.6567	2.4912	2.5015	3.8754	3.0320
Br4	2.9030	1.9632	3.6567		3.8754	3.0320	2.4912	2.5015
H5	1.0968	2.1449	2.4912	3.8754		1.7974	2.4518	2.5518
H6	1.0936	2.1769	2.5015	3.0320	1.7974		2.5518	3.0913
H7	2.1449	1.0968	3.8754	2.4912	2.4518	2.5518		1.7974
H8	2.1769	1.0936	3.0320	2.5015	2.5518	3.0913	1.7974

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	112.637	C1	C2	H7	109.548
C1	C2	H8	112.301	C2	C1	Br3	112.637
C2	C1	H5	109.548	C2	C1	H6	112.301
Br3	C1	H5	105.480	Br3	C1	H6	106.336
Br4	C2	H7	105.480	Br4	C2	H8	106.336
H5	C1	H6	110.288	H7	C2	H8	110.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.008
2	C	-0.008
3	Br	0.187
4	Br	0.187
5	H	-0.080
6	H	-0.099
7	H	-0.080
8	H	-0.099

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	2.717	2.717
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	8.545	-0.707	0.000
y	-0.707	12.003	0.000
z	0.000	0.000	10.207

<r²> (average value of r²) Å²

<r²>	314.264
(<r²>)^1/2	17.727

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

using model chemistry: TPSSh/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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