All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-545.939857
Energy at 298.15K
HF Energy	-545.939857
Nuclear repulsion energy	352.855226

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 HF/3-21G*

Rotational Constants (cm^-1) from geometry optimized at HF/3-21G*

A	B	C
0.07280	0.07280	0.03640

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

Geometric Data calculated at HF/3-21G*

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.010	0.000
C2	1.010	0.000	0.000
C3	0.000	-1.010	0.000
C4	-1.010	0.000	0.000
F5	0.000	2.334	0.000
F6	2.334	0.000	0.000
F7	0.000	-2.334	0.000
F8	-2.334	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4285	2.0202	1.4285	1.3244	2.5436	3.3446	2.5436
C2	1.4285		1.4285	2.0202	2.5436	1.3244	2.5436	3.3446
C3	2.0202	1.4285		1.4285	3.3446	2.5436	1.3244	2.5436
C4	1.4285	2.0202	1.4285		2.5436	3.3446	2.5436	1.3244
F5	1.3244	2.5436	3.3446	2.5436		3.3014	4.6689	3.3014
F6	2.5436	1.3244	2.5436	3.3446	3.3014		3.3014	4.6689
F7	3.3446	2.5436	1.3244	2.5436	4.6689	3.3014		3.3014
F8	2.5436	3.3446	2.5436	1.3244	3.3014	4.6689	3.3014

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	135.000
C1	C4	C3	90.000		C1	C4	F8	135.000
C2	C1	C4	90.000		C2	C1	F5	135.000
C2	C3	C4	90.000		C2	C3	F7	135.000
C3	C2	F6	135.000		C3	C4	F8	135.000
C4	C1	F5	135.000		C4	C3	F7	135.000

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.120
2	C	0.566
3	C	0.120
4	C	0.566
5	F	-0.370
6	F	-0.316
7	F	-0.370
8	F	-0.316

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 -40.866 0.000 0.000 y 0.000 -51.962 0.000 z 0.000 0.000 -40.905

Traceless   x y z x 5.568 0.000 0.000 y 0.000 -11.077 0.000 z 0.000 0.000 5.509

Polar 3z2-r2 11.018 x2-y2 11.096 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	6.424	0.000	0.000
y	0.000	5.698	0.000
z	0.000	0.000	1.940

<r²> (average value of r²) Ų

<r2>	248.519
(<r2>)1/2	15.764

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-546.023130
Energy at 298.15K	-546.023629
HF Energy	-546.023130
Nuclear repulsion energy	350.916253

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 HF/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	Ag	2081	1878	0.00
2	Ag	1316	1188	0.00
3	Ag	652	588	0.00
4	Ag	350	316	0.00
5	Ag	237	214	0.00
6	Au	1442	1302	324.35
7	Au	953	860	38.24
8	Au	759	685	0.00
9	Au	218	197	0.63
10	Au	180	163	0.00
11	Bg	1556	1404	0.00
12	Bg	800	722	0.00
13	Bg	602	543	0.00
14	Bg	533	481	0.00
15	Bu	2057	1857	40.54
16	Bu	1058	955	162.73
17	Bu	313	283	13.20
18	Bu	260	234	3.23

Unscaled Zero Point Vibrational Energy (zpe) 7682.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 6934.3 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 HF/3-21G*

A	B	C
0.07461	0.06904	0.03586

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

Geometric Data calculated at HF/3-21G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.799	0.652
C2	0.000	-0.799	0.652
C3	0.000	-0.799	-0.652
C4	0.000	0.799	-0.652
F5	0.000	1.676	1.645
F6	-0.000	-1.676	1.645
F7	-0.000	-1.676	-1.645
F8	0.000	1.676	-1.645

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5978	2.0620	1.3034	1.3250	2.6669	3.3763	2.4582
C2	1.5978		1.3034	2.0620	2.6669	1.3250	2.4582	3.3763
C3	2.0620	1.3034		1.5978	3.3763	2.4582	1.3250	2.6669
C4	1.3034	2.0620	1.5978		2.4582	3.3763	2.6669	1.3250
F5	1.3250	2.6669	3.3763	2.4582		3.3526	4.6967	3.2892
F6	2.6669	1.3250	2.4582	3.3763	3.3526		3.2892	4.6967
F7	3.3763	2.4582	1.3250	2.6669	4.6967	3.2892		3.3526
F8	2.4582	3.3763	2.6669	1.3250	3.2892	4.6967	3.3526

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	131.465
C1	C4	C3	90.000		C1	C4	F8	138.535
C2	C1	C4	90.000		C2	C1	F5	131.465
C2	C3	C4	90.000		C2	C3	F7	138.535
C3	C2	F6	138.535		C3	C4	F8	131.465
C4	C1	F5	138.535		C4	C3	F7	131.465

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.351
2	C	0.351
3	C	0.351
4	C	0.351
5	F	-0.351
6	F	-0.351
7	F	-0.351
8	F	-0.351

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.573 -0.002 0.000 y -0.002 -46.255 0.000 z 0.000 0.000 -46.707

Traceless   x y z x 5.908 -0.002 0.000 y -0.002 -2.615 0.000 z 0.000 0.000 -3.293

Polar 3z2-r2 -6.586 x2-y2 5.682 xy -0.002 xz 0.000 yz 0.000

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

	x	y	z
x	1.948	0.000	0.000
y	0.000	4.636	0.000
z	0.000	0.000	6.644

<r²> (average value of r²) Ų

<r2>	251.842
(<r2>)1/2	15.870