All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-551.352137
Energy at 298.15K
HF Energy	-551.352137
Nuclear repulsion energy	355.897103

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 M06-2X/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31G(2df,p)

A	B	C
0.07403	0.07403	0.03701

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.011	0.000
C2	1.011	0.000	0.000
C3	0.000	-1.011	0.000
C4	-1.011	0.000	0.000
F5	0.000	2.312	0.000
F6	2.312	0.000	0.000
F7	0.000	-2.312	0.000
F8	-2.312	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4302	2.0226	1.4302	1.3011	2.5239	3.3237	2.5239
C2	1.4302		1.4302	2.0226	2.5239	1.3011	2.5239	3.3237
C3	2.0226	1.4302		1.4302	3.3237	2.5239	1.3011	2.5239
C4	1.4302	2.0226	1.4302		2.5239	3.3237	2.5239	1.3011
F5	1.3011	2.5239	3.3237	2.5239		3.2703	4.6249	3.2703
F6	2.5239	1.3011	2.5239	3.3237	3.2703		3.2703	4.6249
F7	3.3237	2.5239	1.3011	2.5239	4.6249	3.2703		3.2703
F8	2.5239	3.3237	2.5239	1.3011	3.2703	4.6249	3.2703

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 M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.199
2	C	0.287
3	C	-0.199
4	C	0.287
5	F	-0.069
6	F	-0.019
7	F	-0.069
8	F	-0.019

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 -36.867 0.000 0.000 y 0.000 -47.377 0.000 z 0.000 0.000 -39.693

Traceless   x y z x 6.668 0.000 0.000 y 0.000 -9.097 0.000 z 0.000 0.000 2.429

Polar 3z2-r2 4.858 x2-y2 10.510 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	7.755	0.000	0.000
y	0.000	7.232	0.000
z	0.000	0.000	3.612

<r²> (average value of r²) Ų

<r2>	242.851
(<r2>)1/2	15.584

Energy calculated at M06-2X/6-31G(2df,p)

	hartrees
Energy at 0K	-551.433670
Energy at 298.15K	-551.433455
HF Energy	-551.433670
Nuclear repulsion energy	354.378686

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 M06-2X/6-31G(2df,p)

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	1952	1859	0.00
2	Ag	1272	1211	0.00
3	Ag	657	626	0.00
4	Ag	226	215	0.00
5	Ag	43	41	0.00
6	Au	1385	1319	483.43
7	Au	940	895	32.06
8	Au	628	598	3.82
9	Au	224	213	0.25
10	Au	168	160	0.01
11	Bg	1435	1367	0.00
12	Bg	762	725	0.00
13	Bg	526	501	0.00
14	Bg	473	451	0.00
15	Bu	1944	1852	117.73
16	Bu	1015	967	161.65
17	Bu	309	295	6.78
18	Bu	221	210	0.48

Unscaled Zero Point Vibrational Energy (zpe) 7089.3 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 6751.9 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 M06-2X/6-31G(2df,p)

A	B	C
0.07454	0.07197	0.03663

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

Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.026	0.790	0.658
C2	-0.026	-0.790	0.658
C3	-0.026	-0.790	-0.658
C4	0.026	0.790	-0.658
F5	-0.026	1.639	1.644
F6	0.026	-1.639	1.644
F7	0.026	-1.639	-1.644
F8	-0.026	1.639	-1.644

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5804	2.0565	1.3158	1.3024	2.6214	3.3463	2.4540
C2	1.5804		1.3158	2.0565	2.6214	1.3024	2.4540	3.3463
C3	2.0565	1.3158		1.5804	3.3463	2.4540	1.3024	2.6214
C4	1.3158	2.0565	1.5804		2.4540	3.3463	2.6214	1.3024
F5	1.3024	2.6214	3.3463	2.4540		3.2789	4.6431	3.2875
F6	2.6214	1.3024	2.4540	3.3463	3.2789		3.2875	4.6431
F7	3.3463	2.4540	1.3024	2.6214	4.6431	3.2875		3.2789
F8	2.4540	3.3463	2.6214	1.3024	3.2875	4.6431	3.2789

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.581
C1	C4	C3	90.000		C1	C4	F8	139.195
C2	C1	C4	90.000		C2	C1	F5	130.581
C2	C3	C4	90.000		C2	C3	F7	139.195
C3	C2	F6	139.195		C3	C4	F8	130.581
C4	C1	F5	139.195		C4	C3	F7	130.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.059
2	C	0.059
3	C	0.059
4	C	0.059
5	F	-0.059
6	F	-0.059
7	F	-0.059
8	F	-0.059

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.369 -0.013 0.000 y -0.013 -42.315 0.000 z 0.000 0.000 -42.119

Traceless   x y z x 2.849 -0.013 0.000 y -0.013 -1.572 0.000 z 0.000 0.000 -1.277

Polar 3z2-r2 -2.555 x2-y2 2.947 xy -0.013 xz 0.000 yz 0.000

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

	x	y	z
x	3.521	0.011	0.000
y	0.011	5.985	0.000
z	0.000	0.000	7.579

<r²> (average value of r²) Ų

<r2>	245.178
(<r2>)1/2	15.658