	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 B₂F₄ (Diboron tetrafluoride)

using model chemistry: B97D3/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_G
1	2	no	D2D	¹A₁
1	3	no	D2	¹A

Conformer 1 (D2H)

Jump to S1C2 S1C3

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-449.258928
Energy at 298.15K	-449.259273
HF Energy	-449.258928
Nuclear repulsion energy	201.321121

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1341	1321	0.00
2	A₁	647	637	0.00
3	A₁	309	304	0.00
4	B₁	8	8	0.00
5	B₂	1114	1097	321.31
6	B₂	520	512	48.28
7	E	1303	1283	283.00
7	E	1303	1283	283.00
8	E	615	605	31.21
8	E	615	605	31.21
9	E	162	160	5.49
9	E	162	160	5.49

Unscaled Zero Point Vibrational Energy (zpe) 4048.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 3986.7 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 B97D3/aug-cc-pVTZ

A	B	C
0.17191	0.06732	0.06732

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.864
B2	0.000	0.000	-0.864
F3	0.000	1.136	1.560
F4	0.000	-1.136	1.560
F5	1.136	0.000	-1.560
F6	-1.136	0.000	-1.560

Atom - Atom Distances (Å)

	B1	B2	F3	F4	F5	F6
B1		1.7271	1.3325	1.3325	2.6766	2.6766
B2	1.7271		2.6766	2.6766	1.3325	1.3325
F3	1.3325	2.6766		2.2719	3.5094	3.5094
F4	1.3325	2.6766	2.2719		3.5094	3.5094
F5	2.6766	1.3325	3.5094	3.5094		2.2719
F6	2.6766	1.3325	3.5094	3.5094	2.2719

picture of Diboron tetrafluoride state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	F5	121.514	B1	B2	F6	121.514
B2	B1	F3	121.514	B2	B1	F4	121.514
F3	B1	F4	116.972	F5	B2	F6	116.972

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	0.923
2	B	0.923
3	F	-0.461
4	F	-0.461
5	F	-0.461
6	F	-0.461

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	-31.082	0.000	0.000
y	0.000	-31.082	0.000
z	0.000	0.000	-34.773

Traceless
	x	y	z
x	1.846	0.000	0.000
y	0.000	1.846	0.000
z	0.000	0.000	-3.691

Polar
3z²-r²	-7.382
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.265	0.000	0.000
y	0.000	4.265	0.000
z	0.000	0.000	4.940

<r²> (average value of r²) Å²

<r²>	161.706
(<r²>)^1/2	12.716

Conformer 2 (D2D)

Jump to S1C1 S1C3

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-449.258928
Energy at 298.15K	-449.259279
HF Energy	-449.258928
Nuclear repulsion energy	201.292056

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	1340	1320	0.00
2	A₁	647	637	0.00
3	A₁	309	304	0.00
4	B₁	10	10	0.00
5	B₂	1114	1097	321.50
6	B₂	520	512	48.26
7	E	1302	1282	282.90
7	E	1302	1282	282.90
8	E	615	605	31.24
8	E	615	605	31.24
9	E	162	160	5.49
9	E	162	160	5.49

Unscaled Zero Point Vibrational Energy (zpe) 4049.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 3987.1 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 B97D3/aug-cc-pVTZ

A	B	C
0.17193	0.06729	0.06729

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.864
B2	0.000	0.000	-0.864
F3	0.000	1.136	1.561
F4	0.000	-1.136	1.561
F5	1.136	0.000	-1.561
F6	-1.136	0.000	-1.561

Atom - Atom Distances (Å)

	B1	B2	F3	F4	F5	F6
B1		1.7275	1.3326	1.3326	2.6773	2.6773
B2	1.7275		2.6773	2.6773	1.3326	1.3326
F3	1.3326	2.6773		2.2718	3.5103	3.5103
F4	1.3326	2.6773	2.2718		3.5103	3.5103
F5	2.6773	1.3326	3.5103	3.5103		2.2718
F6	2.6773	1.3326	3.5103	3.5103	2.2718

picture of Diboron tetrafluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	F5	121.530	B1	B2	F6	121.530
B2	B1	F3	121.530	B2	B1	F4	121.530
F3	B1	F4	116.940	F5	B2	F6	116.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	0.923
2	B	0.923
3	F	-0.461
4	F	-0.461
5	F	-0.461
6	F	-0.461

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	-31.083	0.000	0.000
y	0.000	-31.083	0.000
z	0.000	0.000	-34.780

Traceless
	x	y	z
x	1.849	0.000	0.000
y	0.000	1.849	0.000
z	0.000	0.000	-3.697

Polar
3z²-r²	-7.395
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.265	0.000	0.000
y	0.000	4.265	0.000
z	0.000	0.000	4.942

<r²> (average value of r²) Å²

<r²>	161.771
(<r²>)^1/2	12.719

Conformer 3 (D2)

Jump to S1C1 S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-449.258926
Energy at 298.15K	-449.259280
HF Energy	-449.258926
Nuclear repulsion energy	201.297919

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	1340	1320	0.00
2	A	647	637	0.00
3	A	309	304	0.00
4	A	12	12	0.00
5	B₁	1114	1097	321.69
6	B₁	520	512	48.32
7	B₂	1302	1282	283.33
8	B₂	615	606	31.21
9	B₂	162	159	5.52
10	B₃	1302	1282	283.31
11	B₃	615	606	31.21
12	B₃	162	159	5.52

Unscaled Zero Point Vibrational Energy (zpe) 4049.4 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 3987.5 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 B97D3/aug-cc-pVTZ

A	B	C
0.17187	0.06731	0.06731

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is D₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
B1	0.000	0.000	0.864
B2	0.000	0.000	-0.864
F3	-0.803	0.803	1.560
F4	0.803	-0.803	1.560
F5	0.803	0.803	-1.560
F6	-0.803	-0.803	-1.560

Atom - Atom Distances (Å)

	B1	B2	F3	F4	F5	F6
B1		1.7276	1.3326	1.3326	2.6770	2.6770
B2	1.7276		2.6770	2.6770	1.3326	1.3326
F3	1.3326	2.6770		2.2722	3.5098	3.5098
F4	1.3326	2.6770	2.2722		3.5098	3.5098
F5	2.6770	1.3326	3.5098	3.5098		2.2722
F6	2.6770	1.3326	3.5098	3.5098	2.2722

picture of Diboron tetrafluoride state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
B1	B2	F5	121.510	B1	B2	F6	121.510
B2	B1	F3	121.510	B2	B1	F4	121.510
F3	B1	F4	116.981	F5	B2	F6	116.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	B	0.923
2	B	0.923
3	F	-0.461
4	F	-0.461
5	F	-0.461
6	F	-0.461

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	-31.083	0.000	0.000
y	0.000	-31.083	0.000
z	0.000	0.000	-34.774

Traceless
	x	y	z
x	1.845	0.000	0.000
y	0.000	1.845	0.000
z	0.000	0.000	-3.690

Polar
3z²-r²	-7.381
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	4.265	0.000	0.000
y	0.000	4.265	0.000
z	0.000	0.000	4.940

<r²> (average value of r²) Å²

<r²>	161.744
(<r²>)^1/2	12.718

All results from a given calculation for B2F4 (Diboron tetrafluoride)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (D2H)

Conformer 2 (D2D)

Conformer 3 (D2)

All results from a given calculation for B₂F₄ (Diboron tetrafluoride)