All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-551.502089
Energy at 298.15K
HF Energy	-551.502089
Nuclear repulsion energy	352.306568

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/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G*

A	B	C
0.07256	0.07256	0.03628

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.018	0.000
C2	1.018	0.000	0.000
C3	0.000	-1.018	0.000
C4	-1.018	0.000	0.000
F5	0.000	2.337	0.000
F6	2.337	0.000	0.000
F7	0.000	-2.337	0.000
F8	-2.337	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4391	2.0352	1.4391	1.3192	2.5488	3.3544	2.5488
C2	1.4391		1.4391	2.0352	2.5488	1.3192	2.5488	3.3544
C3	2.0352	1.4391		1.4391	3.3544	2.5488	1.3192	2.5488
C4	1.4391	2.0352	1.4391		2.5488	3.3544	2.5488	1.3192
F5	1.3192	2.5488	3.3544	2.5488		3.3048	4.6736	3.3048
F6	2.5488	1.3192	2.5488	3.3544	3.3048		3.3048	4.6736
F7	3.3544	2.5488	1.3192	2.5488	4.6736	3.3048		3.3048
F8	2.5488	3.3544	2.5488	1.3192	3.3048	4.6736	3.3048

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/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.060
2	C	0.382
3	C	0.060
4	C	0.382
5	F	-0.257
6	F	-0.186
7	F	-0.257
8	F	-0.186

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 -36.834 0.000 0.000 y 0.000 -47.395 0.000 z 0.000 0.000 -39.778

Traceless   x y z x 6.752 0.000 0.000 y 0.000 -9.089 0.000 z 0.000 0.000 2.337

Polar 3z2-r2 4.674 x2-y2 10.561 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>	247.255
(<r2>)1/2	15.724

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-551.581494
Energy at 298.15K	-551.581335
HF Energy	-551.581494
Nuclear repulsion energy	352.964533

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/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	1859	1785	0.00
2	Ag	1212	1164	0.00
3	Ag	702	674	0.00
4	Ag	294	282	0.00
5	Ag	180	173	0.00
6	Au	1314	1262	490.92
7	Au	916	880	37.89
8	Au	578	555	55.95
9	Au	231	221	0.01
10	Au	155	149	0.07
11	Bg	1361	1307	0.00
12	Bg	754	724	0.00
13	Bg	483	464	0.00
14	Bg	369	354	0.00
15	Bu	1835	1762	173.93
16	Bu	991	952	183.79
17	Bu	306	294	5.43
18	Bu	183	176	2.08

Unscaled Zero Point Vibrational Energy (zpe) 6860.2 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 6587.8 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 B3LYP/6-31G*

A	B	C
0.07685	0.06946	0.03667

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.113	0.773	0.666
C2	-0.113	-0.773	0.666
C3	-0.113	-0.773	-0.666
C4	0.113	0.773	-0.666
F5	-0.113	1.672	1.610
F6	0.113	-1.672	1.610
F7	0.113	-1.672	-1.610
F8	-0.113	1.672	-1.610

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5628	2.0529	1.3313	1.3230	2.6210	3.3400	2.4569
C2	1.5628		1.3313	2.0529	2.6210	1.3230	2.4569	3.3400
C3	2.0529	1.3313		1.5628	3.3400	2.4569	1.3230	2.6210
C4	1.3313	2.0529	1.5628		2.4569	3.3400	2.6210	1.3230
F5	1.3230	2.6210	3.3400	2.4569		3.3513	4.6473	3.2197
F6	2.6210	1.3230	2.4569	3.3400	3.3513		3.2197	4.6473
F7	3.3400	2.4569	1.3230	2.6210	4.6473	3.2197		3.3513
F8	2.4569	3.3400	2.6210	1.3230	3.2197	4.6473	3.3513

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.346
C1	C4	C3	90.000		C1	C4	F8	135.537
C2	C1	C4	90.000		C2	C1	F5	130.346
C2	C3	C4	90.000		C2	C3	F7	135.537
C3	C2	F6	135.537		C3	C4	F8	130.346
C4	C1	F5	135.537		C4	C3	F7	130.346

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.226
2	C	0.226
3	C	0.226
4	C	0.226
5	F	-0.226
6	F	-0.226
7	F	-0.226
8	F	-0.226

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.529 -0.022 0.000 y -0.022 -42.497 0.000 z 0.000 0.000 -42.225

Traceless   x y z x 2.832 -0.022 0.000 y -0.022 -1.620 0.000 z 0.000 0.000 -1.212

Polar 3z2-r2 -2.424 x2-y2 2.968 xy -0.022 xz 0.000 yz 0.000

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

	x	y	z
x	2.984	-0.025	0.000
y	-0.025	5.912	0.000
z	0.000	0.000	7.521

<r²> (average value of r²) Ų

<r2>	245.534
(<r2>)1/2	15.670