All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-543.835451
Energy at 298.15K
HF Energy	-543.835451
Nuclear repulsion energy	342.394642

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/STO-3G

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

A	B	C
0.06852	0.06852	0.03426

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.050	0.000
C2	1.050	0.000	0.000
C3	0.000	-1.050	0.000
C4	-1.050	0.000	0.000
F5	0.000	2.404	0.000
F6	2.404	0.000	0.000
F7	0.000	-2.404	0.000
F8	-2.404	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4844	2.0993	1.4844	1.3543	2.6231	3.4536	2.6231
C2	1.4844		1.4844	2.0993	2.6231	1.3543	2.6231	3.4536
C3	2.0993	1.4844		1.4844	3.4536	2.6231	1.3543	2.6231
C4	1.4844	2.0993	1.4844		2.6231	3.4536	2.6231	1.3543
F5	1.3543	2.6231	3.4536	2.6231		3.3997	4.8079	3.3997
F6	2.6231	1.3543	2.6231	3.4536	3.3997		3.3997	4.8079
F7	3.4536	2.6231	1.3543	2.6231	4.8079	3.3997		3.3997
F8	2.6231	3.4536	2.6231	1.3543	3.3997	4.8079	3.3997

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/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.141
2	C	-0.065
3	C	0.141
4	C	-0.065
5	F	0.009
6	F	-0.085
7	F	0.009
8	F	-0.085

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 -41.326 0.000 0.000 y 0.000 -31.294 0.000 z 0.000 0.000 -35.666

Traceless   x y z x -7.846 0.000 0.000 y 0.000 7.201 0.000 z 0.000 0.000 0.644

Polar 3z2-r2 1.289 x2-y2 -10.031 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>	257.025
(<r2>)1/2	16.032

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-543.927655
Energy at 298.15K	-543.927114
HF Energy	-543.927655
Nuclear repulsion energy	341.789086

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/STO-3G

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	1939	1730	0.00
2	Ag	1261	1125	0.00
3	Ag	637	568	0.00
4	Ag	257	229	0.00
5	Ag	229	204	0.00
6	Au	1422	1269	191.54
7	Au	923	824	4.95
8	Au	540	481	0.00
9	Au	229	204	0.21
10	Au	149	133	0.00
11	Bg	1523	1359	0.00
12	Bg	721	643	0.00
13	Bg	495	442	0.00
14	Bg	417	372	0.00
15	Bu	1911	1705	53.91
16	Bu	1016	906	50.74
17	Bu	292	261	5.03
18	Bu	202	180	0.40

Unscaled Zero Point Vibrational Energy (zpe) 7080.1 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 6318.3 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 B3LYP/STO-3G

A	B	C
0.07091	0.06542	0.03403

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.815	0.681
C2	0.000	-0.815	0.681
C3	0.000	-0.815	-0.681
C4	0.000	0.815	-0.681
F5	0.000	1.724	1.684
F6	-0.000	-1.724	1.684
F7	-0.000	-1.724	-1.684
F8	0.000	1.724	-1.684

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6305	2.1242	1.3615	1.3534	2.7300	3.4696	2.5332
C2	1.6305		1.3615	2.1242	2.7300	1.3534	2.5332	3.4696
C3	2.1242	1.3615		1.6305	3.4696	2.5332	1.3534	2.7300
C4	1.3615	2.1242	1.6305		2.5332	3.4696	2.7300	1.3534
F5	1.3534	2.7300	3.4696	2.5332		3.4473	4.8195	3.3680
F6	2.7300	1.3534	2.5332	3.4696	3.4473		3.3680	4.8195
F7	3.4696	2.5332	1.3534	2.7300	4.8195	3.3680		3.4473
F8	2.5332	3.4696	2.7300	1.3534	3.3680	4.8195	3.4473

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	132.159
C1	C4	C3	90.000		C1	C4	F8	137.841
C2	C1	C4	90.000		C2	C1	F5	132.159
C2	C3	C4	90.000		C2	C3	F7	137.841
C3	C2	F6	137.841		C3	C4	F8	132.159
C4	C1	F5	137.841		C4	C3	F7	132.159

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.042
2	C	0.042
3	C	0.042
4	C	0.042
5	F	-0.042
6	F	-0.042
7	F	-0.042
8	F	-0.042

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -35.699 -0.000 0.000 y -0.000 -36.252 0.000 z 0.000 0.000 -36.458

Traceless   x y z x 0.657 -0.000 0.000 y -0.000 -0.174 0.000 z 0.000 0.000 -0.483

Polar 3z2-r2 -0.966 x2-y2 0.554 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	0.934	0.000	0.000
y	0.000	4.300	0.000
z	0.000	0.000	5.868

<r²> (average value of r²) Ų

<r2>	258.688
(<r2>)1/2	16.084