All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-550.963428
Energy at 298.15K
HF Energy	-550.963428
Nuclear repulsion energy	354.100384

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 PBE1PBE/6-31G*

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-31G*

A	B	C
0.07329	0.07329	0.03665

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.014	0.000
C2	1.014	0.000	0.000
C3	0.000	-1.014	0.000
C4	-1.014	0.000	0.000
F5	0.000	2.325	0.000
F6	2.325	0.000	0.000
F7	0.000	-2.325	0.000
F8	-2.325	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4333	2.0271	1.4333	1.3112	2.5361	3.3383	2.5361
C2	1.4333		1.4333	2.0271	2.5361	1.3112	2.5361	3.3383
C3	2.0271	1.4333		1.4333	3.3383	2.5361	1.3112	2.5361
C4	1.4333	2.0271	1.4333		2.5361	3.3383	2.5361	1.3112
F5	1.3112	2.5361	3.3383	2.5361		3.2877	4.6495	3.2877
F6	2.5361	1.3112	2.5361	3.3383	3.2877		3.2877	4.6495
F7	3.3383	2.5361	1.3112	2.5361	4.6495	3.2877		3.2877
F8	2.5361	3.3383	2.5361	1.3112	3.2877	4.6495	3.2877

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 PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.044
2	C	0.401
3	C	0.044
4	C	0.401
5	F	-0.257
6	F	-0.188
7	F	-0.257
8	F	-0.188

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 -36.560 0.000 0.000 y 0.000 -47.218 0.000 z 0.000 0.000 -39.901

Traceless   x y z x 6.999 0.000 0.000 y 0.000 -8.987 0.000 z 0.000 0.000 1.988

Polar 3z2-r2 3.976 x2-y2 10.658 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	7.568	0.000	0.000
y	0.000	6.939	0.000
z	0.000	0.000	3.033

<r²> (average value of r²) Ų

<r2>	244.964
(<r2>)1/2	15.651

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-551.043109
Energy at 298.15K	-551.043026
HF Energy	-551.043109
Nuclear repulsion energy	354.670530

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 PBE1PBE/6-31G*

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	1901	1807	0.00
2	Ag	1249	1187	0.00
3	Ag	716	680	0.00
4	Ag	296	281	0.00
5	Ag	178	169	0.00
6	Au	1361	1293	506.59
7	Au	942	895	41.16
8	Au	584	555	53.50
9	Au	238	226	0.02
10	Au	157	149	0.05
11	Bg	1393	1323	0.00
12	Bg	764	726	0.00
13	Bg	488	463	0.00
14	Bg	378	359	0.00
15	Bu	1880	1786	176.44
16	Bu	1015	965	180.68
17	Bu	311	296	5.33
18	Bu	190	180	1.83

Unscaled Zero Point Vibrational Energy (zpe) 7019.7 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6670.8 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 PBE1PBE/6-31G*

A	B	C
0.07705	0.07058	0.03701

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.109	0.770	0.664
C2	-0.109	-0.770	0.664
C3	-0.109	-0.770	-0.664
C4	0.109	0.770	-0.664
F5	-0.109	1.658	1.608
F6	0.109	-1.658	1.608
F7	0.109	-1.658	-1.608
F8	-0.109	1.658	-1.608

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5547	2.0448	1.3281	1.3146	2.6051	3.3254	2.4495
C2	1.5547		1.3281	2.0448	2.6051	1.3146	2.4495	3.3254
C3	2.0448	1.3281		1.5547	3.3254	2.4495	1.3146	2.6051
C4	1.3281	2.0448	1.5547		2.4495	3.3254	2.6051	1.3146
F5	1.3146	2.6051	3.3254	2.4495		3.3235	4.6251	3.2166
F6	2.6051	1.3146	2.4495	3.3254	3.3235		3.2166	4.6251
F7	3.3254	2.4495	1.3146	2.6051	4.6251	3.2166		3.3235
F8	2.4495	3.3254	2.6051	1.3146	3.2166	4.6251	3.3235

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.248
C1	C4	C3	90.000		C1	C4	F8	135.912
C2	C1	C4	90.000		C2	C1	F5	130.248
C2	C3	C4	90.000		C2	C3	F7	135.912
C3	C2	F6	135.912		C3	C4	F8	130.248
C4	C1	F5	135.912		C4	C3	F7	130.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.228
2	C	0.228
3	C	0.228
4	C	0.228
5	F	-0.228
6	F	-0.228
7	F	-0.228
8	F	-0.228

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.631 -0.057 0.000 y -0.057 -42.284 0.000 z 0.000 0.000 -41.973

Traceless   x y z x 2.498 -0.057 0.000 y -0.057 -1.482 0.000 z 0.000 0.000 -1.016

Polar 3z2-r2 -2.032 x2-y2 2.654 xy -0.057 xz 0.000 yz 0.000

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

	x	y	z
x	2.999	-0.018	0.000
y	-0.018	5.781	0.000
z	0.000	0.000	7.458

<r²> (average value of r²) Ų

<r2>	243.406
(<r2>)1/2	15.601