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 HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-5223.024494
Energy at 298.15K	-5223.034819
HF Energy	-5223.024494
Nuclear repulsion energy	417.599809

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3264	2953	0.00
2	A_g	1615	1461	0.00
3	A_g	1417	1282	0.00
4	A_g	1126	1018	0.00
5	A_g	724	655	0.00
6	A_g	203	184	0.00
7	A_u	3347	3028	0.27
8	A_u	1205	1090	2.02
9	A_u	812	734	2.76
10	A_u	109	99	5.85
11	B_g	3323	3006	0.00
12	B_g	1397	1264	0.00
13	B_g	1035	936	0.00
14	B_u	3271	2959	11.13
15	B_u	1608	1454	8.89
16	B_u	1327	1200	87.27
17	B_u	635	575	100.69
18	B_u	196	177	7.00

Unscaled Zero Point Vibrational Energy (zpe) 13306.7 cm^-1
Scaled (by 0.9046) 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 HF/daug-cc-pVTZ

A	B	C
0.96241	0.01967	0.01941

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.573	0.000
C2	-0.490	-0.573	0.000
Br3	-0.490	2.266	0.000
Br4	0.490	-2.266	0.000
H5	1.105	0.581	0.881
H6	1.105	0.581	-0.881
H7	-1.105	-0.581	0.881
H8	-1.105	-0.581	-0.881

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5078	1.9561	2.8393	1.0747	1.0747	2.1566	2.1566
C2	1.5078		2.8393	1.9561	2.1566	2.1566	1.0747	1.0747
Br3	1.9561	2.8393		4.6371	2.4817	2.4817	3.0434	3.0434
Br4	2.8393	1.9561	4.6371		3.0434	3.0434	2.4817	2.4817
H5	1.0747	2.1566	2.4817	3.0434		1.7629	2.4961	3.0559
H6	1.0747	2.1566	2.4817	3.0434	1.7629		3.0559	2.4961
H7	2.1566	1.0747	3.0434	2.4817	2.4961	3.0559		1.7629
H8	2.1566	1.0747	3.0434	2.4817	3.0559	2.4961	1.7629

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	109.425	C1	C2	H7	112.164
C1	C2	H8	112.164	C2	C1	Br3	109.425
C2	C1	H5	112.164	C2	C1	H6	112.164
Br3	C1	H5	106.263	Br3	C1	H6	106.263
Br4	C2	H7	106.263	Br4	C2	H8	106.263
H5	C1	H6	110.216	H7	C2	H8	110.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.691
2	C	-0.691
3	Br	-0.096
4	Br	-0.096
5	H	0.393
6	H	0.393
7	H	0.393
8	H	0.393

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

Primitive
	x	y	z
x	-49.367	1.870	0.000
y	1.870	-57.795	0.000
z	0.000	0.000	-49.875

Traceless
	x	y	z
x	4.468	1.870	0.000
y	1.870	-8.174	0.000
z	0.000	0.000	3.706

Polar
3z²-r²	7.412
x²-y²	8.428
xy	1.870
xz	0.000
yz	0.000

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

	x	y	z
x	8.929	-1.701	0.000
y	-1.701	13.911	0.000
z	0.000	0.000	8.046

<r²> (average value of r²) Å²

<r²>	425.152
(<r²>)^1/2	20.619

Conformer 2 (C2)

Jump to S1C1

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-5223.020384
Energy at 298.15K	-5223.030900
HF Energy	-5223.020384
Nuclear repulsion energy	449.576240

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 HF/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3317	3001	1.59
2	A	3304	2989	0.03
3	A	3246	2937	22.63
4	A	3234	2926	3.59
5	A	1598	1446	0.15
6	A	1591	1439	10.94
7	A	1432	1295	27.65
8	A	1401	1268	94.09
9	A	1303	1178	0.78
10	A	1223	1106	1.43
11	A	1106	1000	0.70
12	A	984	890	8.75
13	A	927	839	17.27
14	A	631	571	25.62
15	A	593	537	13.90
16	A	381	345	8.21
17	A	242	219	1.50
18	A	83	75	0.39

Unscaled Zero Point Vibrational Energy (zpe) 13298.3 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 12029.7 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 HF/daug-cc-pVTZ

A	B	C
0.26229	0.02995	0.02766

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

Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.631	1.158	0.414
C2	-0.631	1.158	-0.414
Br3	-1.852	-0.288	0.038
Br4	1.852	-0.288	-0.038
H5	1.180	2.067	0.229
H6	0.425	1.067	1.466
H7	-1.180	2.067	-0.228
H8	-0.425	1.067	-1.466

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5097	2.8978	1.9459	1.0782	1.0754	2.1259	2.1586
C2	1.5097		1.9461	2.8980	2.1259	2.1584	1.0781	1.0753
Br3	2.8978	1.9461		3.7046	3.8440	3.0097	2.4637	2.4764
Br4	1.9459	2.8980	3.7046		2.4637	2.4765	3.8440	3.0102
H5	1.0782	2.1259	3.8440	2.4637		1.7612	2.4040	2.5398
H6	1.0754	2.1584	3.0097	2.4765	1.7612		2.5392	3.0527
H7	2.1259	1.0781	2.4637	3.8440	2.4040	2.5392		1.7612
H8	2.1586	1.0753	2.4764	3.0102	2.5398	3.0527	1.7612

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	38.043	C1	C2	H7	109.340
C1	C2	H8	112.149	C2	C1	Br3	38.060
C2	C1	H5	109.331	C2	C1	H6	112.125
Br3	C1	H5	146.592	Br3	C1	H6	85.438
Br4	C2	H7	146.587	Br4	C2	H8	85.460
H5	C1	H6	109.721	H7	C2	H8	109.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.820
2	C	-0.820
3	Br	-0.019
4	Br	-0.019
5	H	0.439
6	H	0.399
7	H	0.439
8	H	0.400

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.001	2.906	0.000	2.906
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-55.507	-0.002	0.344
y	-0.002	-45.472	0.000
z	0.344	0.000	-49.451

Traceless
	x	y	z
x	-8.045	-0.002	0.344
y	-0.002	7.007	0.000
z	0.344	0.000	1.038

Polar
3z²-r²	2.076
x²-y²	-10.035
xy	-0.002
xz	0.344
yz	0.000

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

	x	y	z
x	11.517	0.001	-0.248
y	0.001	9.811	0.000
z	-0.248	0.000	8.192

<r²> (average value of r²) Å²

<r²>	318.608
(<r²>)^1/2	17.850

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

using model chemistry: HF/daug-cc-pVTZ

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: HF/daug-cc-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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