All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-551.166966
Energy at 298.15K
HF Energy	-551.166966
Nuclear repulsion energy	349.151820

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

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

A	B	C
0.07129	0.07129	0.03565

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

Geometric Data calculated at M06-2X/6-31G

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.016	0.000
C2	1.016	0.000	0.000
C3	0.000	-1.016	0.000
C4	-1.016	0.000	0.000
F5	0.000	2.360	0.000
F6	2.360	0.000	0.000
F7	0.000	-2.360	0.000
F8	-2.360	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4373	2.0326	1.4373	1.3439	2.5697	3.3766	2.5697
C2	1.4373		1.4373	2.0326	2.5697	1.3439	2.5697	3.3766
C3	2.0326	1.4373		1.4373	3.3766	2.5697	1.3439	2.5697
C4	1.4373	2.0326	1.4373		2.5697	3.3766	2.5697	1.3439
F5	1.3439	2.5697	3.3766	2.5697		3.3379	4.7205	3.3379
F6	2.5697	1.3439	2.5697	3.3766	3.3379		3.3379	4.7205
F7	3.3766	2.5697	1.3439	2.5697	4.7205	3.3379		3.3379
F8	2.5697	3.3766	2.5697	1.3439	3.3379	4.7205	3.3379

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 Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.414
2	C	0.134
3	C	0.414
4	C	0.134
5	F	-0.240
6	F	-0.307
7	F	-0.240
8	F	-0.307

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 -51.279 0.000 0.000 y 0.000 -40.558 0.000 z 0.000 0.000 -40.632

Traceless   x y z x -10.685 0.000 0.000 y 0.000 5.398 0.000 z 0.000 0.000 5.287

Polar 3z2-r2 10.574 x2-y2 -10.721 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	6.711	0.000	0.000
y	0.000	7.599	0.000
z	0.000	0.000	2.488

<r²> (average value of r²) Ų

<r2>	252.914
(<r2>)1/2	15.903

Energy calculated at M06-2X/6-31G

	hartrees
Energy at 0K	-551.253443
Energy at 298.15K	-551.253126
HF Energy	-551.253443
Nuclear repulsion energy	347.702449

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

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	1937	1937	0.00
2	Ag	1261	1261	0.00
3	Ag	625	625	0.00
4	Ag	219	219	0.00
5	Ag	101	101	0.00
6	Au	1339	1339	310.54
7	Au	897	897	33.41
8	Au	582	582	2.25
9	Au	211	211	0.91
10	Au	159	159	0.00
11	Bg	1410	1410	0.00
12	Bg	738	738	0.00
13	Bg	485	485	0.00
14	Bg	476	476	0.00
15	Bu	1925	1925	52.36
16	Bu	975	975	145.91
17	Bu	290	290	9.91
18	Bu	201	201	2.36

Unscaled Zero Point Vibrational Energy (zpe) 6915.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6915.8 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 M06-2X/6-31G

A	B	C
0.07247	0.06868	0.03527

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

Geometric Data calculated at M06-2X/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.025	0.792	0.661
C2	-0.025	-0.792	0.661
C3	-0.025	-0.792	-0.661
C4	0.025	0.792	-0.661
F5	-0.025	1.683	1.669
F6	0.025	-1.683	1.669
F7	0.025	-1.683	-1.669
F8	-0.025	1.683	-1.669

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5852	2.0643	1.3224	1.3456	2.6723	3.3992	2.4948
C2	1.5852		1.3224	2.0643	2.6723	1.3456	2.4948	3.3992
C3	2.0643	1.3224		1.5852	3.3992	2.4948	1.3456	2.6723
C4	1.3224	2.0643	1.5852		2.4948	3.3992	2.6723	1.3456
F5	1.3456	2.6723	3.3992	2.4948		3.3663	4.7401	3.3371
F6	2.6723	1.3456	2.4948	3.3992	3.3663		3.3371	4.7401
F7	3.3992	2.4948	1.3456	2.6723	4.7401	3.3371		3.3663
F8	2.4948	3.3992	2.6723	1.3456	3.3371	4.7401	3.3663

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	131.339
C1	C4	C3	90.000		C1	C4	F8	138.471
C2	C1	C4	90.000		C2	C1	F5	131.339
C2	C3	C4	90.000		C2	C3	F7	138.471
C3	C2	F6	138.471		C3	C4	F8	131.339
C4	C1	F5	138.471		C4	C3	F7	131.339

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.283
2	C	0.283
3	C	0.283
4	C	0.283
5	F	-0.283
6	F	-0.283
7	F	-0.283
8	F	-0.283

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.208 0.059 0.000 y 0.059 -45.886 0.000 z 0.000 0.000 -46.262

Traceless   x y z x 5.866 0.059 0.000 y 0.059 -2.651 0.000 z 0.000 0.000 -3.215

Polar 3z2-r2 -6.429 x2-y2 5.678 xy 0.059 xz 0.000 yz 0.000

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

	x	y	z
x	2.390	-0.025	0.000
y	-0.025	5.121	0.000
z	0.000	0.000	7.237

<r²> (average value of r²) Ų

<r2>	255.344
(<r2>)1/2	15.979