All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-548.505931
Energy at 298.15K
HF Energy	-548.505931
Nuclear repulsion energy	348.386818

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*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/3-21G*

A	B	C
0.07096	0.07096	0.03548

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.025	0.000
C2	1.025	0.000	0.000
C3	0.000	-1.025	0.000
C4	-1.025	0.000	0.000
F5	0.000	2.364	0.000
F6	2.364	0.000	0.000
F7	0.000	-2.364	0.000
F8	-2.364	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4497	2.0502	1.4497	1.3389	2.5766	3.3890	2.5766
C2	1.4497		1.4497	2.0502	2.5766	1.3389	2.5766	3.3890
C3	2.0502	1.4497		1.4497	3.3890	2.5766	1.3389	2.5766
C4	1.4497	2.0502	1.4497		2.5766	3.3890	2.5766	1.3389
F5	1.3389	2.5766	3.3890	2.5766		3.3431	4.7279	3.3431
F6	2.5766	1.3389	2.5766	3.3890	3.3431		3.3431	4.7279
F7	3.3890	2.5766	1.3389	2.5766	4.7279	3.3431		3.3431
F8	2.5766	3.3890	2.5766	1.3389	3.3431	4.7279	3.3431

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 B3LYP/3-21G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.112
2	C	0.356
3	C	0.112
4	C	0.356
5	F	-0.270
6	F	-0.198
7	F	-0.270
8	F	-0.198

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 -37.976 0.000 0.000 y 0.000 -48.489 0.000 z 0.000 0.000 -40.655

Traceless   x y z x 6.596 0.000 0.000 y 0.000 -9.174 0.000 z 0.000 0.000 2.578

Polar 3z2-r2 5.155 x2-y2 10.513 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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	252.863
(<r2>)1/2	15.902

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-548.590497
Energy at 298.15K	-548.590530
HF Energy	-548.590497
Nuclear repulsion energy	346.666559

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	Ag	1905	1832	0.00
2	Ag	1187	1142	0.00
3	Ag	606	583	0.00
4	Ag	261	251	0.00
5	Ag	219	210	0.00
6	Au	1327	1277	304.40
7	Au	867	834	12.25
8	Au	662	636	0.00
9	Au	195	188	0.25
10	Au	166	160	0.00
11	Bg	1429	1375	0.00
12	Bg	756	727	0.00
13	Bg	525	505	0.00
14	Bg	490	471	0.00
15	Bu	1873	1802	58.73
16	Bu	979	942	118.04
17	Bu	294	283	6.50
18	Bu	234	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 6987.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 6721.8 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 B3LYP/3-21G*

A	B	C
0.07210	0.06808	0.03501

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	-0.000	0.808	0.663
C2	0.000	-0.808	0.663
C3	0.000	-0.808	-0.663
C4	-0.000	0.808	-0.663
F5	0.000	1.687	1.673
F6	-0.000	-1.687	1.673
F7	-0.000	-1.687	-1.673
F8	0.000	1.687	-1.673

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6163	2.0908	1.3262	1.3388	2.6918	3.4181	2.4960
C2	1.6163		1.3262	2.0908	2.6918	1.3388	2.4960	3.4181
C3	2.0908	1.3262		1.6163	3.4181	2.4960	1.3388	2.6918
C4	1.3262	2.0908	1.6163		2.4960	3.4181	2.6918	1.3388
F5	1.3388	2.6918	3.4181	2.4960		3.3740	4.7519	3.3461
F6	2.6918	1.3388	2.4960	3.4181	3.3740		3.3461	4.7519
F7	3.4181	2.4960	1.3388	2.6918	4.7519	3.3461		3.3740
F8	2.4960	3.4181	2.6918	1.3388	3.3461	4.7519	3.3740

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	131.029
C1	C4	C3	90.000		C1	C4	F8	138.971
C2	C1	C4	90.000		C2	C1	F5	131.029
C2	C3	C4	90.000		C2	C3	F7	138.971
C3	C2	F6	138.971		C3	C4	F8	131.029
C4	C1	F5	138.971		C4	C3	F7	131.029

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.241
2	C	0.241
3	C	0.241
4	C	0.241
5	F	-0.241
6	F	-0.241
7	F	-0.241
8	F	-0.241

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.348 -0.000 0.000 y -0.000 -42.992 0.000 z 0.000 0.000 -43.532

Traceless   x y z x 2.914 -0.000 0.000 y -0.000 -1.052 0.000 z 0.000 0.000 -1.862

Polar 3z2-r2 -3.724 x2-y2 2.644 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	2.027	0.000	0.000
y	0.000	5.167	0.000
z	0.000	0.000	7.119

<r²> (average value of r²) Ų

<r2>	255.867
(<r2>)1/2	15.996