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/cc-pVDZ

	hartrees
Energy at 0K	-5226.725092
Energy at 298.15K
HF Energy	-5226.725092
Nuclear repulsion energy	414.889456

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/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	3108	3022	0.00	178.55	0.05	0.10
2	A_g	1480	1439	0.00	13.04	0.73	0.85
3	A_g	1257	1223	0.00	33.01	0.53	0.69
4	A_g	1072	1042	0.00	14.86	0.71	0.83
5	A_g	647	630	0.00	93.10	0.28	0.44
6	A_g	185	180	0.00	4.78	0.34	0.51
7	A_u	3198	3109	0.93	0.00	0.00	0.00
8	A_u	1078	1048	3.16	0.00	0.00	0.00
9	A_u	754	733	4.49	0.00	0.00	0.00
10	A_u	102	99	4.32	0.00	0.00	0.00
11	B_g	3175	3088	0.00	103.36	0.75	0.86
12	B_g	1272	1237	0.00	4.38	0.75	0.86
13	B_g	927	902	0.00	7.83	0.75	0.86
14	B_u	3114	3028	6.88	0.00	0.05	0.10
15	B_u	1469	1428	4.77	0.00	0.00	0.00
16	B_u	1183	1150	60.63	0.00	0.00	0.00
17	B_u	583	566	83.89	0.00	0.28	0.00
18	B_u	172	167	7.75	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 12387.5 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 12045.6 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/cc-pVDZ

A	B	C
0.93415	0.01949	0.01923

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.497	0.569	0.000
C2	-0.497	-0.569	0.000
Br3	-0.497	2.275	0.000
Br4	0.497	-2.275	0.000
H5	1.122	0.581	0.901
H6	1.122	0.581	-0.901
H7	-1.122	-0.581	0.901
H8	-1.122	-0.581	-0.901

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5110	1.9755	2.8441	1.0961	1.0961	2.1806	2.1806
C2	1.5110		2.8441	1.9755	2.1806	2.1806	1.0961	1.0961
Br3	1.9755	2.8441		4.6584	2.5112	2.5112	3.0592	3.0592
Br4	2.8441	1.9755	4.6584		3.0592	3.0592	2.5112	2.5112
H5	1.0961	2.1806	2.5112	3.0592		1.8012	2.5269	3.1031
H6	1.0961	2.1806	2.5112	3.0592	1.8012		3.1031	2.5269
H7	2.1806	1.0961	3.0592	2.5112	2.5269	3.1031		1.8012
H8	2.1806	1.0961	3.0592	2.5112	3.1031	2.5269	1.8012

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	108.592	C1	C2	H7	112.549
C1	C2	H8	112.549	C2	C1	Br3	108.592
C2	C1	H5	112.549	C2	C1	H6	112.549
Br3	C1	H5	106.113	Br3	C1	H6	106.113
Br4	C2	H7	106.113	Br4	C2	H8	106.113
H5	C1	H6	110.491	H7	C2	H8	110.491

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.093
2	C	-0.093
3	Br	-0.113
4	Br	-0.113
5	H	0.103
6	H	0.103
7	H	0.103
8	H	0.103

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	6.547	-2.081	0.000
y	-2.081	12.513	0.000
z	0.000	0.000	5.322

<r²> (average value of r²) Å²

<r²>	428.003
(<r²>)^1/2	20.688

Conformer 2 (C2)

Jump to S1C1

Energy calculated at TPSSh/cc-pVDZ

	hartrees
Energy at 0K	-5226.721416
Energy at 298.15K
HF Energy	-5226.721416
Nuclear repulsion energy	449.783943

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/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	3153	3066	0.04	113.31	0.75	0.86
2	A	3087	3001	16.96	261.41	0.01	0.03
3	A	1453	1413	0.41	4.09	0.73	0.85
4	A	1293	1257	25.02	3.23	0.63	0.77
5	A	1176	1143	3.06	14.77	0.75	0.86
6	A	1031	1002	1.25	3.05	0.68	0.81
7	A	900	875	8.21	8.07	0.50	0.67
8	A	553	537	10.23	17.28	0.08	0.15
9	A	223	217	1.09	1.70	0.45	0.62
10	A	77	75	0.21	1.41	0.72	0.84
11	B	3167	3079	1.83	34.97	0.75	0.86
12	B	3077	2992	2.30	59.88	0.75	0.86
13	B	1445	1405	8.06	15.05	0.75	0.86
14	B	1256	1222	74.26	2.10	0.75	0.86
15	B	1104	1074	2.03	5.66	0.75	0.86
16	B	833	810	19.79	0.97	0.75	0.86
17	B	583	567	18.08	9.83	0.75	0.86
18	B	349	339	7.23	3.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12379.0 cm^-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 12037.3 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/cc-pVDZ

A	B	C
0.24875	0.03067	0.02810

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

Geometric Data calculated at TPSSh/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.308	0.691	1.196
C2	-0.308	-0.691	1.196
Br3	-0.308	1.803	-0.297
Br4	0.308	-1.803	-0.297
H5	0.008	1.229	2.107
H6	1.402	0.659	1.124
H7	-0.008	-1.229	2.107
H8	-1.402	-0.659	1.124

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5132	1.9613	2.9070	1.0998	1.0969	2.1488	2.1798
C2	1.5132		2.9070	1.9613	2.1488	2.1798	1.0998	1.0969
Br3	1.9613	2.9070		3.6578	2.4924	2.5009	3.8815	3.0458
Br4	2.9070	1.9613	3.6578		3.8815	3.0458	2.4924	2.5009
H5	1.0998	2.1488	2.4924	3.8815		1.7988	2.4585	2.5533
H6	1.0969	2.1798	2.5009	3.0458	1.7988		2.5533	3.0982
H7	2.1488	1.0998	3.8815	2.4924	2.4585	2.5533		1.7988
H8	2.1798	1.0969	3.0458	2.5009	2.5533	3.0982	1.7988

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	112.943	C1	C2	H7	109.625
C1	C2	H8	112.281	C2	C1	Br3	112.943
C2	C1	H5	109.625	C2	C1	H6	112.281
Br3	C1	H5	105.534	Br3	C1	H6	106.256
Br4	C2	H7	105.534	Br4	C2	H8	106.256
H5	C1	H6	109.939	H7	C2	H8	109.939

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.097
2	C	-0.097
3	Br	-0.100
4	Br	-0.100
5	H	0.095
6	H	0.102
7	H	0.095
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	2.642	2.642
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	5.789	-0.788	0.000
y	-0.788	8.987	0.000
z	0.000	0.000	8.054

<r²> (average value of r²) Å²

<r²>	314.089
(<r²>)^1/2	17.723

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

using model chemistry: TPSSh/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/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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