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/6-31G(2df,p)

	hartrees
Energy at 0K	-5222.139855
Energy at 298.15K
HF Energy	-5222.139855
Nuclear repulsion energy	420.342163

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/6-31G(2df,p)

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	3103	2995	0.00	130.36	0.04	0.08
2	A_g	1492	1440	0.00	11.34	0.75	0.85
3	A_g	1277	1232	0.00	24.85	0.35	0.52
4	A_g	1061	1024	0.00	7.02	0.75	0.85
5	A_g	671	648	0.00	81.32	0.25	0.40
6	A_g	191	185	0.00	3.68	0.24	0.38
7	A_u	3187	3076	1.01	0.00	0.00	0.00
8	A_u	1096	1058	2.74	0.00	0.00	0.00
9	A_u	752	725	3.06	0.00	0.00	0.00
10	A_u	103	99	4.31	0.00	0.00	0.00
11	B_g	3163	3053	0.00	80.03	0.75	0.86
12	B_g	1286	1241	0.00	4.83	0.75	0.86
13	B_g	946	912	0.00	3.51	0.75	0.86
14	B_u	3111	3002	7.55	0.00	0.00	0.00
15	B_u	1489	1437	4.39	0.00	0.00	0.00
16	B_u	1202	1160	51.68	0.00	0.00	0.00
17	B_u	611	590	71.60	0.00	0.00	0.00
18	B_u	176	169	7.09	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12458.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12022.6 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/6-31G(2df,p)

A	B	C
0.94117	0.02004	0.01977

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.495	0.572	0.000
C2	-0.495	-0.572	0.000
Br3	-0.495	2.243	0.000
Br4	0.495	-2.243	0.000
H5	1.120	0.570	0.892
H6	1.120	0.570	-0.892
H7	-1.120	-0.570	0.892
H8	-1.120	-0.570	-0.892

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5128	1.9415	2.8150	1.0890	1.0890	2.1694	2.1694
C2	1.5128		2.8150	1.9415	2.1694	2.1694	1.0890	1.0890
Br3	1.9415	2.8150		4.5933	2.4901	2.4901	3.0161	3.0161
Br4	2.8150	1.9415	4.5933		3.0161	3.0161	2.4901	2.4901
H5	1.0890	2.1694	2.4901	3.0161		1.7832	2.5132	3.0816
H6	1.0890	2.1694	2.4901	3.0161	1.7832		3.0816	2.5132
H7	2.1694	1.0890	3.0161	2.4901	2.5132	3.0816		1.7832
H8	2.1694	1.0890	3.0161	2.4901	3.0816	2.5132	1.7832

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	108.526	C1	C2	H7	111.951
C1	C2	H8	111.951	C2	C1	Br3	108.526
C2	C1	H5	111.951	C2	C1	H6	111.951
Br3	C1	H5	107.127	Br3	C1	H6	107.127
Br4	C2	H7	107.127	Br4	C2	H8	107.127
H5	C1	H6	109.912	H7	C2	H8	109.912

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.352
2	C	-0.352
3	Br	-0.036
4	Br	-0.036
5	H	0.194
6	H	0.194
7	H	0.194
8	H	0.194

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	8.030	-1.639	0.000
y	-1.639	13.294	0.000
z	0.000	0.000	7.215

<r²> (average value of r²) Å²

<r²>	417.104
(<r²>)^1/2	20.423

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-5222.137030
Energy at 298.15K
HF Energy	-5222.137030
Nuclear repulsion energy	458.764729

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/6-31G(2df,p)

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	3146	3035	0.26	88.74	0.75	0.86
2	A	3085	2977	17.84	202.39	0.02	0.04
3	A	1473	1422	0.05	4.74	0.70	0.82
4	A	1305	1259	18.64	2.99	0.41	0.58
5	A	1182	1141	1.72	9.81	0.74	0.85
6	A	1025	989	0.91	2.18	0.73	0.85
7	A	916	884	6.35	4.06	0.38	0.55
8	A	577	557	7.98	17.86	0.06	0.11
9	A	222	214	1.01	0.84	0.23	0.38
10	A	81	78	0.20	0.66	0.63	0.77
11	B	3160	3050	2.52	29.12	0.75	0.86
12	B	3076	2968	2.46	48.83	0.75	0.86
13	B	1468	1416	8.31	13.78	0.75	0.86
14	B	1272	1227	55.22	0.78	0.75	0.86
15	B	1118	1079	1.34	3.07	0.75	0.86
16	B	846	816	15.17	0.60	0.75	0.86
17	B	607	586	11.75	6.61	0.75	0.86
18	B	354	342	6.25	1.82	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12455.3 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12019.4 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/6-31G(2df,p)

A	B	C
0.24744	0.03254	0.02962

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.304	0.694	1.201
C2	-0.304	-0.694	1.201
Br3	-0.304	1.747	-0.299
Br4	0.304	-1.747	-0.299
H5	-0.000	1.231	2.103
H6	1.391	0.657	1.145
H7	0.000	-1.231	2.103
H8	-1.391	-0.657	1.145

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5149	1.9313	2.8653	1.0924	1.0896	2.1470	2.1682
C2	1.5149		2.8653	1.9313	2.1470	2.1682	1.0924	1.0896
Br3	1.9313	2.8653		3.5473	2.4750	2.4794	3.8381	3.0078
Br4	2.8653	1.9313	3.5473		3.8381	3.0078	2.4750	2.4794
H5	1.0924	2.1470	2.4750	3.8381		1.7842	2.4621	2.5331
H6	1.0896	2.1682	2.4794	3.0078	1.7842		2.5331	3.0771
H7	2.1470	1.0924	3.8381	2.4750	2.4621	2.5331		1.7842
H8	2.1682	1.0896	3.0078	2.4794	2.5331	3.0771	1.7842

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	111.933	C1	C2	H7	109.807
C1	C2	H8	111.666	C2	C1	Br3	111.933
C2	C1	H5	109.807	C2	C1	H6	111.666
Br3	C1	H5	106.558	Br3	C1	H6	106.999
Br4	C2	H7	106.558	Br4	C2	H8	106.999
H5	C1	H6	109.710	H7	C2	H8	109.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.356
2	C	-0.356
3	Br	-0.020
4	Br	-0.020
5	H	0.183
6	H	0.193
7	H	0.183
8	H	0.193

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	2.585	2.585
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	7.435	-0.651	0.000
y	-0.651	10.489	0.000
z	0.000	0.000	9.097

<r²> (average value of r²) Å²

<r²>	300.154
(<r²>)^1/2	17.325

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

using model chemistry: TPSSh/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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