All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-551.373826
Energy at 298.15K
HF Energy	-551.373826
Nuclear repulsion energy	354.200770

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/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/cc-pVDZ

A	B	C
0.07333	0.07333	0.03667

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.013	0.000
C2	1.013	0.000	0.000
C3	0.000	-1.013	0.000
C4	-1.013	0.000	0.000
F5	0.000	2.324	0.000
F6	2.324	0.000	0.000
F7	0.000	-2.324	0.000
F8	-2.324	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4332	2.0269	1.4332	1.3106	2.5354	3.3375	2.5354
C2	1.4332		1.4332	2.0269	2.5354	1.3106	2.5354	3.3375
C3	2.0269	1.4332		1.4332	3.3375	2.5354	1.3106	2.5354
C4	1.4332	2.0269	1.4332		2.5354	3.3375	2.5354	1.3106
F5	1.3106	2.5354	3.3375	2.5354		3.2867	4.6481	3.2867
F6	2.5354	1.3106	2.5354	3.3375	3.2867		3.2867	4.6481
F7	3.3375	2.5354	1.3106	2.5354	4.6481	3.2867		3.2867
F8	2.5354	3.3375	2.5354	1.3106	3.2867	4.6481	3.2867

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/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.082
2	C	0.296
3	C	-0.082
4	C	0.296
5	F	-0.143
6	F	-0.070
7	F	-0.143
8	F	-0.070

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 -37.646 0.000 0.000 y 0.000 -48.078 0.000 z 0.000 0.000 -40.585

Traceless   x y z x 6.685 0.000 0.000 y 0.000 -8.962 0.000 z 0.000 0.000 2.277

Polar 3z2-r2 4.554 x2-y2 10.431 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	7.403	0.000	0.000
y	0.000	6.803	0.000
z	0.000	0.000	2.966

<r²> (average value of r²) Ų

<r2>	245.390
(<r2>)1/2	15.665

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-551.454262
Energy at 298.15K	-551.454135
HF Energy	-551.454262
Nuclear repulsion energy	353.016302

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/cc-pVDZ

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	1939	0.00
2	Ag	1271	1271	0.00
3	Ag	667	667	0.00
4	Ag	234	234	0.00
5	Ag	96	96	0.00
6	Au	1370	1370	514.91
7	Au	938	938	48.85
8	Au	638	638	14.22
9	Au	224	224	0.18
10	Au	166	166	0.02
11	Bg	1411	1411	0.00
12	Bg	760	760	0.00
13	Bg	510	510	0.00
14	Bg	463	463	0.00
15	Bu	1932	1932	125.31
16	Bu	1004	1004	191.58
17	Bu	307	307	6.64
18	Bu	212	212	1.11

Unscaled Zero Point Vibrational Energy (zpe) 7070.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7070.9 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/cc-pVDZ

A	B	C
0.07441	0.07116	0.03642

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

Geometric Data calculated at M06-2X/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.054	0.786	0.662
C2	-0.054	-0.786	0.662
C3	-0.054	-0.786	-0.662
C4	0.054	0.786	-0.662
F5	-0.054	1.650	1.643
F6	0.054	-1.650	1.643
F7	0.054	-1.650	-1.643
F8	-0.054	1.650	-1.643

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5750	2.0571	1.3231	1.3127	2.6262	3.3535	2.4642
C2	1.5750		1.3231	2.0571	2.6262	1.3127	2.4642	3.3535
C3	2.0571	1.3231		1.5750	3.3535	2.4642	1.3127	2.6262
C4	1.3231	2.0571	1.5750		2.4642	3.3535	2.6262	1.3127
F5	1.3127	2.6262	3.3535	2.4642		3.3020	4.6591	3.2869
F6	2.6262	1.3127	2.4642	3.3535	3.3020		3.2869	4.6591
F7	3.3535	2.4642	1.3127	2.6262	4.6591	3.2869		3.3020
F8	2.4642	3.3535	2.6262	1.3127	3.2869	4.6591	3.3020

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.632
C1	C4	C3	90.000		C1	C4	F8	138.415
C2	C1	C4	90.000		C2	C1	F5	130.632
C2	C3	C4	90.000		C2	C3	F7	138.415
C3	C2	F6	138.415		C3	C4	F8	130.632
C4	C1	F5	138.415		C4	C3	F7	130.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.117
2	C	0.117
3	C	0.117
4	C	0.117
5	F	-0.117
6	F	-0.117
7	F	-0.117
8	F	-0.117

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.180 -0.036 0.000 y -0.036 -43.184 0.000 z 0.000 0.000 -42.848

Traceless   x y z x 2.836 -0.036 0.000 y -0.036 -1.670 0.000 z 0.000 0.000 -1.166

Polar 3z2-r2 -2.332 x2-y2 3.005 xy -0.036 xz 0.000 yz 0.000

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

	x	y	z
x	2.888	0.010	0.000
y	0.010	5.497	0.000
z	0.000	0.000	7.258

<r²> (average value of r²) Ų

<r2>	247.029
(<r2>)1/2	15.717