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 B3PW91/6-31G*

	hartrees
Energy at 0K	-5221.978931
Energy at 298.15K	-5221.989067
HF Energy	-5221.978931
Nuclear repulsion energy	416.801773

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3140	3004	0.00
2	A_g	1512	1446	0.00
3	A_g	1299	1243	0.00
4	A_g	1084	1037	0.00
5	A_g	671	642	0.00
6	A_g	190	182	0.00
7	A_u	3228	3088	0.70
8	A_u	1112	1064	3.25
9	A_u	761	728	5.08
10	A_u	105	100	4.48
11	B_g	3206	3067	0.00
12	B_g	1301	1245	0.00
13	B_g	945	904	0.00
14	B_u	3147	3011	6.07
15	B_u	1504	1439	7.54
16	B_u	1222	1169	55.81
17	B_u	600	574	74.64
18	B_u	180	172	7.61

Unscaled Zero Point Vibrational Energy (zpe) 12602.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12056.5 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 B3PW91/6-31G*

A	B	C
0.94440	0.01966	0.01940

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.494	0.569	0.000
C2	-0.494	-0.569	0.000
Br3	-0.494	2.266	0.000
Br4	0.494	-2.266	0.000
H5	1.118	0.574	0.894
H6	1.118	0.574	-0.894
H7	-1.118	-0.574	0.894
H8	-1.118	-0.574	-0.894

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5079	1.9636	2.8352	1.0896	1.0896	2.1689	2.1689
C2	1.5079		2.8352	1.9636	2.1689	2.1689	1.0896	1.0896
Br3	1.9636	2.8352		4.6384	2.5020	2.5020	3.0417	3.0417
Br4	2.8352	1.9636	4.6384		3.0417	3.0417	2.5020	2.5020
H5	1.0896	2.1689	2.5020	3.0417		1.7871	2.5130	3.0837
H6	1.0896	2.1689	2.5020	3.0417	1.7871		3.0837	2.5130
H7	2.1689	1.0896	3.0417	2.5020	2.5130	3.0837		1.7871
H8	2.1689	1.0896	3.0417	2.5020	3.0837	2.5130	1.7871

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	108.802	C1	C2	H7	112.233
C1	C2	H8	112.233	C2	C1	Br3	108.802
C2	C1	H5	112.233	C2	C1	H6	112.233
Br3	C1	H5	106.524	Br3	C1	H6	106.524
Br4	C2	H7	106.524	Br4	C2	H8	106.524
H5	C1	H6	110.188	H7	C2	H8	110.188

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.348
2	C	-0.348
3	Br	-0.122
4	Br	-0.122
5	H	0.235
6	H	0.235
7	H	0.235
8	H	0.235

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	-48.011	1.252	0.000
y	1.252	-54.962	0.000
z	0.000	0.000	-48.762

Traceless
	x	y	z
x	3.851	1.252	0.000
y	1.252	-6.576	0.000
z	0.000	0.000	2.725

Polar
3z²-r²	5.449
x²-y²	6.951
xy	1.252
xz	0.000
yz	0.000

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

	x	y	z
x	6.792	-1.835	0.000
y	-1.835	12.185	0.000
z	0.000	0.000	5.902

<r²> (average value of r²) Å²

<r²>	424.424
(<r²>)^1/2	20.602

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-5221.976211
Energy at 298.15K
HF Energy	-5221.976211
Nuclear repulsion energy	455.255939

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3046	0.04
2	A	3118	2983	15.28
3	A	1492	1427	0.34
4	A	1325	1268	24.70
5	A	1205	1153	2.23
6	A	1042	997	0.69
7	A	918	879	7.72
8	A	567	542	9.55
9	A	227	217	1.10
10	A	86	82	0.18
11	B	3198	3059	1.57
12	B	3111	2976	1.88
13	B	1482	1418	11.35
14	B	1291	1235	59.76
15	B	1133	1084	2.23
16	B	849	812	18.96
17	B	599	573	12.81
18	B	358	343	7.28

Unscaled Zero Point Vibrational Energy (zpe) 12593.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12047.8 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 B3PW91/6-31G*

A	B	C
0.24413	0.03200	0.02913

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.303	0.691	1.213
C2	-0.303	-0.691	1.213
Br3	-0.303	1.763	-0.301
Br4	0.303	-1.763	-0.301
H5	-0.002	1.234	2.111
H6	1.391	0.658	1.152
H7	0.002	-1.234	2.111
H8	-1.391	-0.658	1.152

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5088	1.9519	2.8833	1.0931	1.0902	2.1452	2.1669
C2	1.5088		2.8833	1.9519	2.1452	2.1669	1.0931	1.0902
Br3	1.9519	2.8833		3.5783	2.4877	2.4907	3.8592	3.0264
Br4	2.8833	1.9519	3.5783		3.8592	3.0264	2.4877	2.4907
H5	1.0931	2.1452	2.4877	3.8592		1.7866	2.4678	2.5359
H6	1.0902	2.1669	2.4907	3.0264	1.7866		2.5359	3.0785
H7	2.1452	1.0931	3.8592	2.4877	2.4678	2.5359		1.7866
H8	2.1669	1.0902	3.0264	2.4907	2.5359	3.0785	1.7866

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	112.219	C1	C2	H7	110.043
C1	C2	H8	111.966	C2	C1	Br3	112.219
C2	C1	H5	110.043	C2	C1	H6	111.966
Br3	C1	H5	106.107	Br3	C1	H6	106.454
Br4	C2	H7	106.107	Br4	C2	H8	106.454
H5	C1	H6	109.829	H7	C2	H8	109.829

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.351
2	C	-0.351
3	Br	-0.106
4	Br	-0.106
5	H	0.223
6	H	0.234
7	H	0.223
8	H	0.234

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	2.691	2.691
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.486	0.874	0.000
y	0.874	-52.871	0.000
z	0.000	0.000	-43.964

Traceless
	x	y	z
x	-0.068	0.874	0.000
y	0.874	-6.646	0.000
z	0.000	0.000	6.714

Polar
3z²-r²	13.428
x²-y²	4.385
xy	0.874
xz	0.000
yz	0.000

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

	x	y	z
x	6.189	-0.725	0.000
y	-0.725	9.109	0.000
z	0.000	0.000	8.156

<r²> (average value of r²) Å²

<r²>	304.501
(<r²>)^1/2	17.450

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

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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