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 B3PW91/STO-3G

	hartrees
Energy at 0K	-5169.736002
Energy at 298.15K	-5169.746117
HF Energy	-5169.736002
Nuclear repulsion energy	415.322203

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 B3PW91/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3355	2970	0.00
2	A_g	1643	1454	0.00
3	A_g	1439	1273	0.00
4	A_g	1111	983	0.00
5	A_g	805	712	0.00
6	A_g	205	181	0.00
7	A_u	3482	3082	0.33
8	A_u	1227	1086	0.22
9	A_u	796	705	3.82
10	A_u	95	84	3.39
11	B_g	3467	3069	0.00
12	B_g	1400	1239	0.00
13	B_g	1027	909	0.00
14	B_u	3362	2976	1.76
15	B_u	1654	1464	3.28
16	B_u	1338	1184	35.97
17	B_u	742	656	30.94
18	B_u	184	163	5.07

Unscaled Zero Point Vibrational Energy (zpe) 13666.6 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 12095.0 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 B3PW91/STO-3G

A	B	C
0.94544	0.01941	0.01916

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.485	0.606	0.000
C2	-0.485	-0.606	0.000
Br3	-0.485	2.282	0.000
Br4	0.485	-2.282	0.000
H5	1.132	0.574	0.894
H6	1.132	0.574	-0.894
H7	-1.132	-0.574	0.894
H8	-1.132	-0.574	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5525	1.9354	2.8881	1.1037	1.1037	2.1917	2.1917
C2	1.5525		2.8881	1.9354	2.1917	2.1917	1.1037	1.1037
Br3	1.9354	2.8881		4.6651	2.5154	2.5154	3.0613	3.0613
Br4	2.8881	1.9354	4.6651		3.0613	3.0613	2.5154	2.5154
H5	1.1037	2.1917	2.5154	3.0613		1.7872	2.5376	3.1038
H6	1.1037	2.1917	2.5154	3.0613	1.7872		3.1038	2.5376
H7	2.1917	1.1037	3.0613	2.5154	2.5376	3.1038		1.7872
H8	2.1917	1.1037	3.0613	2.5154	3.1038	2.5376	1.7872

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	111.322	C1	C2	H7	110.054
C1	C2	H8	110.054	C2	C1	Br3	111.322
C2	C1	H5	110.054	C2	C1	H6	110.054
Br3	C1	H5	108.608	Br3	C1	H6	108.608
Br4	C2	H7	108.608	Br4	C2	H8	108.608
H5	C1	H6	108.117	H7	C2	H8	108.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.187
2	C	-0.187
3	Br	-0.020
4	Br	-0.020
5	H	0.104
6	H	0.104
7	H	0.104
8	H	0.104

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	-44.609	1.663	0.000
y	1.663	-51.396	0.000
z	0.000	0.000	-44.752

Traceless
	x	y	z
x	3.465	1.663	0.000
y	1.663	-6.715	0.000
z	0.000	0.000	3.251

Polar
3z²-r²	6.501
x²-y²	6.787
xy	1.663
xz	0.000
yz	0.000

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

	x	y	z
x	2.555	-1.719	0.000
y	-1.719	5.795	0.000
z	0.000	0.000	1.703

<r²> (average value of r²) Å²

<r²>	427.031
(<r²>)^1/2	20.665

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-5169.733825
Energy at 298.15K
HF Energy	-5169.733825
Nuclear repulsion energy	450.167467

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 B3PW91/STO-3G

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	3457	3060	0.00	55.10	0.74	0.85
2	A	3346	2961	0.35	86.57	0.04	0.07
3	A	1640	1451	0.08	7.63	0.73	0.84
4	A	1444	1278	13.02	7.44	0.58	0.73
5	A	1304	1154	0.00	17.38	0.74	0.85
6	A	1106	979	1.45	3.52	0.75	0.86
7	A	1002	886	4.81	5.83	0.56	0.72
8	A	665	589	3.65	12.69	0.11	0.20
9	A	219	194	0.78	1.11	0.45	0.62
10	A	73	65	0.35	1.03	0.74	0.85
11	B	3465	3067	0.44	19.54	0.75	0.86
12	B	3344	2960	0.46	19.21	0.75	0.86
13	B	1633	1445	3.71	22.10	0.75	0.86
14	B	1424	1260	49.15	0.97	0.75	0.86
15	B	1240	1098	0.40	6.97	0.75	0.86
16	B	925	819	8.94	1.19	0.75	0.86
17	B	711	629	5.05	9.27	0.75	0.86
18	B	379	336	3.97	2.74	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 13688.3 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 12114.1 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 B3PW91/STO-3G

A	B	C
0.25040	0.03063	0.02805

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.295	0.719	1.187
C2	-0.295	-0.719	1.187
Br3	-0.295	1.805	-0.298
Br4	0.295	-1.805	-0.298
H5	-0.013	1.218	2.124
H6	1.398	0.673	1.174
H7	0.013	-1.218	2.124
H8	-1.398	-0.673	1.174

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5550	1.9319	2.9287	1.1052	1.1038	2.1702	2.1921
C2	1.5550		2.9287	1.9319	2.1702	2.1921	1.1052	1.1038
Br3	1.9319	2.9287		3.6580	2.5083	2.5125	3.8856	3.0856
Br4	2.9287	1.9319	3.6580		3.8856	3.0856	2.5083	2.5125
H5	1.1052	2.1702	2.5083	3.8856		1.7861	2.4353	2.5293
H6	1.1038	2.1921	2.5125	3.0856	1.7861		2.5293	3.1030
H7	2.1702	1.1052	3.8856	2.5083	2.4353	2.5293		1.7861
H8	2.1921	1.1038	3.0856	2.5125	2.5293	3.1030	1.7861

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	113.822	C1	C2	H7	108.145
C1	C2	H8	109.905	C2	C1	Br3	113.822
C2	C1	H5	108.145	C2	C1	H6	109.905
Br3	C1	H5	108.259	Br3	C1	H6	108.625
Br4	C2	H7	108.259	Br4	C2	H8	108.625
H5	C1	H6	107.915	H7	C2	H8	107.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.188
2	C	-0.188
3	Br	-0.016
4	Br	-0.016
5	H	0.101
6	H	0.103
7	H	0.101
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	2.227	2.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.701	0.902	0.000
y	0.902	-48.639	0.000
z	0.000	0.000	-42.238

Traceless
	x	y	z
x	0.737	0.902	0.000
y	0.902	-5.170	0.000
z	0.000	0.000	4.433

Polar
3z²-r²	8.865
x²-y²	3.938
xy	0.902
xz	0.000
yz	0.000

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

	x	y	z
x	2.013	-0.679	0.000
y	-0.679	3.619	0.000
z	0.000	0.000	3.837

<r²> (average value of r²) Å²

<r²>	312.320
(<r²>)^1/2	17.673

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

using model chemistry: B3PW91/STO-3G

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: B3PW91/STO-3G

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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