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 B3LYP/3-21G*

	hartrees
Energy at 0K	-5202.281805
Energy at 298.15K	-5202.291985
HF Energy	-5202.281805
Nuclear repulsion energy	414.717499

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 B3LYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3129	3010	0.00
2	A_g	1538	1479	0.00
3	A_g	1314	1264	0.00
4	A_g	1033	993	0.00
5	A_g	677	651	0.00
6	A_g	190	183	0.00
7	A_u	3214	3092	1.13
8	A_u	1139	1095	3.33
9	A_u	783	753	7.33
10	A_u	108	104	3.72
11	B_g	3188	3067	0.00
12	B_g	1330	1280	0.00
13	B_g	952	916	0.00
14	B_u	3138	3019	5.92
15	B_u	1539	1481	11.52
16	B_u	1248	1200	44.78
17	B_u	609	586	66.69
18	B_u	183	176	6.91

Unscaled Zero Point Vibrational Energy (zpe) 12655.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12174.4 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 B3LYP/3-21G*

A	B	C
0.92994	0.01948	0.01922

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.502	0.571	0.000
C2	-0.502	-0.571	0.000
Br3	-0.502	2.275	0.000
Br4	0.502	-2.275	0.000
H5	1.120	0.566	0.896
H6	1.120	0.566	-0.896
H7	-1.120	-0.566	0.896
H8	-1.120	-0.566	-0.896

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5196	1.9779	2.8459	1.0886	1.0886	2.1739	2.1739
C2	1.5196		2.8459	1.9779	2.1739	2.1739	1.0886	1.0886
Br3	1.9779	2.8459		4.6598	2.5205	2.5205	3.0430	3.0430
Br4	2.8459	1.9779	4.6598		3.0430	3.0430	2.5205	2.5205
H5	1.0886	2.1739	2.5205	3.0430		1.7913	2.5106	3.0842
H6	1.0886	2.1739	2.5205	3.0430	1.7913		3.0842	2.5106
H7	2.1739	1.0886	3.0430	2.5205	2.5106	3.0842		1.7913
H8	2.1739	1.0886	3.0430	2.5205	3.0842	2.5106	1.7913

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	108.201	C1	C2	H7	111.854
C1	C2	H8	111.854	C2	C1	Br3	108.201
C2	C1	H5	111.854	C2	C1	H6	111.854
Br3	C1	H5	106.958	Br3	C1	H6	106.958
Br4	C2	H7	106.958	Br4	C2	H8	106.958
H5	C1	H6	110.734	H7	C2	H8	110.734

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.436
2	C	-0.436
3	Br	-0.070
4	Br	-0.070
5	H	0.253
6	H	0.253
7	H	0.253
8	H	0.253

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	-47.823	0.910	0.000
y	0.910	-54.071	0.000
z	0.000	0.000	-48.706

Traceless
	x	y	z
x	3.565	0.910	0.000
y	0.910	-5.806	0.000
z	0.000	0.000	2.241

Polar
3z²-r²	4.482
x²-y²	6.248
xy	0.910
xz	0.000
yz	0.000

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

	x	y	z
x	6.183	-1.987	0.000
y	-1.987	11.588	0.000
z	0.000	0.000	5.215

<r²> (average value of r²) Å²

<r²>	427.780
(<r²>)^1/2	20.683

Conformer 2 (C2)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-5202.278162
Energy at 298.15K
HF Energy	-5202.278162
Nuclear repulsion energy	454.581155

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 B3LYP/3-21G*

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	3165	3045	0.05	95.09	0.75	0.86
2	A	3106	2988	14.63	193.95	0.02	0.04
3	A	1518	1461	0.25	8.17	0.68	0.81
4	A	1342	1291	19.50	4.96	0.68	0.81
5	A	1209	1163	2.64	21.04	0.75	0.86
6	A	1011	973	1.44	3.12	0.74	0.85
7	A	923	888	9.79	8.37	0.52	0.68
8	A	572	550	7.86	17.43	0.09	0.17
9	A	223	215	1.01	0.95	0.33	0.50
10	A	79	76	0.15	0.91	0.73	0.84
11	B	3182	3061	2.18	27.48	0.75	0.86
12	B	3097	2979	1.74	59.14	0.75	0.86
13	B	1521	1464	14.93	21.95	0.75	0.86
14	B	1323	1273	45.31	0.60	0.75	0.86
15	B	1162	1118	2.50	7.45	0.75	0.86
16	B	856	824	20.29	0.83	0.75	0.86
17	B	607	584	9.79	10.06	0.75	0.86
18	B	357	344	6.18	3.01	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12626.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 12146.5 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 B3LYP/3-21G*

A	B	C
0.23750	0.03224	0.02925

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.307	0.696	1.232
C2	-0.307	-0.696	1.232
Br3	-0.307	1.755	-0.305
Br4	0.307	-1.755	-0.305
H5	-0.001	1.244	2.126
H6	1.394	0.653	1.172
H7	0.001	-1.244	2.126
H8	-1.394	-0.653	1.172

Atom - Atom Distances (Å)

	C1	C2	Br3	Br4	H5	H6	H7	H8
C1		1.5223	1.9655	2.8938	1.0925	1.0893	2.1580	2.1721
C2	1.5223		2.8938	1.9655	2.1580	2.1721	1.0925	1.0893
Br3	1.9655	2.8938		3.5634	2.5033	2.5085	3.8730	3.0267
Br4	2.8938	1.9655	3.5634		3.8730	3.0267	2.5033	2.5085
H5	1.0925	2.1580	2.5033	3.8730		1.7907	2.4878	2.5390
H6	1.0893	2.1721	2.5085	3.0267	1.7907		2.5390	3.0785
H7	2.1580	1.0925	3.8730	2.5033	2.4878	2.5390		1.7907
H8	2.1721	1.0893	3.0267	2.5085	2.5390	3.0785	1.7907

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	111.503	C1	C2	H7	110.147
C1	C2	H8	111.472	C2	C1	Br3	111.503
C2	C1	H5	110.147	C2	C1	H6	111.472
Br3	C1	H5	106.363	Br3	C1	H6	106.871
Br4	C2	H7	106.363	Br4	C2	H8	106.871
H5	C1	H6	110.319	H7	C2	H8	110.319

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.440
2	C	-0.440
3	Br	-0.055
4	Br	-0.055
5	H	0.243
6	H	0.252
7	H	0.243
8	H	0.252

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	2.469	2.469
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.384	0.683	0.000
y	0.683	-52.179	0.000
z	0.000	0.000	-43.962

Traceless
	x	y	z
x	-0.314	0.683	0.000
y	0.683	-6.006	0.000
z	0.000	0.000	6.320

Polar
3z²-r²	12.639
x²-y²	3.795
xy	0.683
xz	0.000
yz	0.000

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

	x	y	z
x	5.539	-0.764	0.000
y	-0.764	8.285	0.000
z	0.000	0.000	7.674

<r²> (average value of r²) Å²

<r²>	303.628
(<r²>)^1/2	17.425

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

using model chemistry: B3LYP/3-21G*

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: B3LYP/3-21G*

States and conformations

Conformer 1 (C2H)

Conformer 2 (C2)

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