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	-5221.984525
Energy at 298.15K	-5221.994656
HF Energy	-5221.984525
Nuclear repulsion energy	416.976628

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	3132	3002	0.00
2	A_g	1496	1433	0.00
3	A_g	1286	1233	0.00
4	A_g	1080	1036	0.00
5	A_g	671	643	0.00
6	A_g	189	181	0.00
7	A_u	3222	3088	0.45
8	A_u	1103	1057	3.08
9	A_u	756	724	4.96
10	A_u	103	99	4.46
11	B_g	3201	3068	0.00
12	B_g	1290	1236	0.00
13	B_g	939	899	0.00
14	B_u	3139	3009	5.66
15	B_u	1486	1424	7.46
16	B_u	1209	1158	52.94
17	B_u	600	575	73.45
18	B_u	178	170	7.63

Unscaled Zero Point Vibrational Energy (zpe) 12539.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12018.1 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 B3PW91/6-31G**

A	B	C
0.94536	0.01967	0.01942

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	2.265	0.000
Br4	0.494	-2.265	0.000
H5	1.117	0.574	0.893
H6	1.117	0.574	-0.893
H7	-1.117	-0.574	0.893
H8	-1.117	-0.574	-0.893

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5073	1.9627	2.8342	1.0891	1.0891	2.1681	2.1681
C2	1.5073		2.8342	1.9627	2.1681	2.1681	1.0891	1.0891
Br3	1.9627	2.8342		4.6365	2.5004	2.5004	3.0409	3.0409
Br4	2.8342	1.9627	4.6365		3.0409	3.0409	2.5004	2.5004
H5	1.0891	2.1681	2.5004	3.0409		1.7868	2.5118	3.0825
H6	1.0891	2.1681	2.5004	3.0409	1.7868		3.0825	2.5118
H7	2.1681	1.0891	3.0409	2.5004	2.5118	3.0825		1.7868
H8	2.1681	1.0891	3.0409	2.5004	3.0825	2.5118	1.7868

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	108.813	C1	C2	H7	112.236
C1	C2	H8	112.236	C2	C1	Br3	108.813
C2	C1	H5	112.236	C2	C1	H6	112.236
Br3	C1	H5	106.493	Br3	C1	H6	106.493
Br4	C2	H7	106.493	Br4	C2	H8	106.493
H5	C1	H6	110.229	H7	C2	H8	110.229

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.265
2	C	-0.265
3	Br	-0.129
4	Br	-0.129
5	H	0.197
6	H	0.197
7	H	0.197
8	H	0.197

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	-47.993	1.257	0.000
y	1.257	-54.942	0.000
z	0.000	0.000	-48.768

Traceless
	x	y	z
x	3.861	1.257	0.000
y	1.257	-6.562	0.000
z	0.000	0.000	2.700

Polar
3z²-r²	5.401
x²-y²	6.949
xy	1.257
xz	0.000
yz	0.000

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

	x	y	z
x	6.832	-1.835	0.000
y	-1.835	12.228	0.000
z	0.000	0.000	5.937

<r²> (average value of r²) Å²

<r²>	424.104
(<r²>)^1/2	20.594

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-5221.981834
Energy at 298.15K
HF Energy	-5221.981834
Nuclear repulsion energy	455.443086

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	3180	3048	0.03
2	A	3111	2981	14.26
3	A	1473	1412	0.39
4	A	1313	1259	23.49
5	A	1196	1147	2.07
6	A	1038	995	0.74
7	A	912	874	7.61
8	A	567	543	9.37
9	A	225	216	1.12
10	A	86	82	0.18
11	B	3193	3060	1.13
12	B	3104	2975	1.89
13	B	1463	1402	11.50
14	B	1278	1225	57.72
15	B	1126	1079	2.09
16	B	843	808	18.71
17	B	597	572	12.59
18	B	356	341	7.32

Unscaled Zero Point Vibrational Energy (zpe) 12529.7 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12008.4 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 B3PW91/6-31G**

A	B	C
0.24453	0.03202	0.02915

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	0.304	0.690	1.212
C2	-0.304	-0.690	1.212
Br3	-0.304	1.763	-0.301
Br4	0.304	-1.763	-0.301
H5	0.001	1.234	2.109
H6	1.391	0.656	1.147
H7	-0.001	-1.234	2.109
H8	-1.391	-0.656	1.147

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5080	1.9513	2.8814	1.0925	1.0898	2.1449	2.1659
C2	1.5080		2.8814	1.9513	2.1449	2.1659	1.0925	1.0898
Br3	1.9513	2.8814		3.5774	2.4860	2.4890	3.8575	3.0217
Br4	2.8814	1.9513	3.5774		3.8575	3.0217	2.4860	2.4890
H5	1.0925	2.1449	2.4860	3.8575		1.7866	2.4682	2.5372
H6	1.0898	2.1659	2.4890	3.0217	1.7866		2.5372	3.0768
H7	2.1449	1.0925	3.8575	2.4860	2.4682	2.5372		1.7866
H8	2.1659	1.0898	3.0217	2.4890	2.5372	3.0768	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	112.174	C1	C2	H7	110.116
C1	C2	H8	111.969	C2	C1	Br3	112.174
C2	C1	H5	110.116	C2	C1	H6	111.969
Br3	C1	H5	106.053	Br3	C1	H6	106.388
Br4	C2	H7	106.053	Br4	C2	H8	106.388
H5	C1	H6	109.915	H7	C2	H8	109.915

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.268
2	C	-0.268
3	Br	-0.113
4	Br	-0.113
5	H	0.185
6	H	0.196
7	H	0.185
8	H	0.196

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	2.684	2.684
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.478	0.886	0.000
y	0.886	-52.853	0.000
z	0.000	0.000	-43.986

Traceless
	x	y	z
x	-0.059	0.886	0.000
y	0.886	-6.621	0.000
z	0.000	0.000	6.679

Polar
3z²-r²	13.359
x²-y²	4.375
xy	0.886
xz	0.000
yz	0.000

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

	x	y	z
x	6.228	-0.725	0.000
y	-0.725	9.158	0.000
z	0.000	0.000	8.200

<r²> (average value of r²) Å²

<r²>	304.295
(<r²>)^1/2	17.444

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-)