All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-551.375287
Energy at 298.15K
HF Energy	-551.375287
Nuclear repulsion energy	354.590395

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 B1B95/6-31G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-31G*

A	B	C
0.07350	0.07350	0.03675

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

Geometric Data calculated at B1B95/6-31G*

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	2.322	0.000
F6	2.322	0.000	0.000
F7	0.000	-2.322	0.000
F8	-2.322	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4299	2.0222	1.4299	1.3106	2.5324	3.3329	2.5324
C2	1.4299		1.4299	2.0222	2.5324	1.3106	2.5324	3.3329
C3	2.0222	1.4299		1.4299	3.3329	2.5324	1.3106	2.5324
C4	1.4299	2.0222	1.4299		2.5324	3.3329	2.5324	1.3106
F5	1.3106	2.5324	3.3329	2.5324		3.2834	4.6435	3.2834
F6	2.5324	1.3106	2.5324	3.3329	3.2834		3.2834	4.6435
F7	3.3329	2.5324	1.3106	2.5324	4.6435	3.2834		3.2834
F8	2.5324	3.3329	2.5324	1.3106	3.2834	4.6435	3.2834

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 B1B95/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.400
2	C	0.050
3	C	0.400
4	C	0.050
5	F	-0.190
6	F	-0.260
7	F	-0.190
8	F	-0.260

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 -47.224 0.000 0.000 y 0.000 -36.661 0.000 z 0.000 0.000 -39.719

Traceless   x y z x -9.034 0.000 0.000 y 0.000 6.811 0.000 z 0.000 0.000 2.223

Polar 3z2-r2 4.447 x2-y2 -10.563 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	6.907	0.000	0.000
y	0.000	7.528	0.000
z	0.000	0.000	3.012

<r²> (average value of r²) Ų

<r2>	244.329
(<r2>)1/2	15.631

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-551.455522
Energy at 298.15K	-551.455438
HF Energy	-551.455522
Nuclear repulsion energy	355.104502

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 B1B95/6-31G*

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	1910	1813	0.00
2	Ag	1255	1191	0.00
3	Ag	715	679	0.00
4	Ag	293	278	0.00
5	Ag	177	168	0.00
6	Au	1363	1294	506.88
7	Au	942	894	42.59
8	Au	582	552	50.65
9	Au	237	225	0.04
10	Au	157	149	0.04
11	Bg	1392	1321	0.00
12	Bg	762	724	0.00
13	Bg	486	461	0.00
14	Bg	386	366	0.00
15	Bu	1889	1793	173.64
16	Bu	1016	965	184.22
17	Bu	311	295	5.72
18	Bu	190	180	1.95

Unscaled Zero Point Vibrational Energy (zpe) 7030.8 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 6674.3 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 B1B95/6-31G*

A	B	C
0.07720	0.07077	0.03709

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

Geometric Data calculated at B1B95/6-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.107	0.768	0.662
C2	-0.107	-0.768	0.662
C3	-0.107	-0.768	-0.662
C4	0.107	0.768	-0.662
F5	-0.107	1.656	1.607
F6	0.107	-1.656	1.607
F7	0.107	-1.656	-1.607
F8	-0.107	1.656	-1.607

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5516	2.0402	1.3248	1.3140	2.6020	3.3209	2.4464
C2	1.5516		1.3248	2.0402	2.6020	1.3140	2.4464	3.3209
C3	2.0402	1.3248		1.5516	3.3209	2.4464	1.3140	2.6020
C4	1.3248	2.0402	1.5516		2.4464	3.3209	2.6020	1.3140
F5	1.3140	2.6020	3.3209	2.4464		3.3192	4.6204	3.2141
F6	2.6020	1.3140	2.4464	3.3209	3.3192		3.2141	4.6204
F7	3.3209	2.4464	1.3140	2.6020	4.6204	3.2141		3.3192
F8	2.4464	3.3209	2.6020	1.3140	3.2141	4.6204	3.3192

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.288
C1	C4	C3	90.000		C1	C4	F8	135.964
C2	C1	C4	90.000		C2	C1	F5	130.288
C2	C3	C4	90.000		C2	C3	F7	135.964
C3	C2	F6	135.964		C3	C4	F8	130.288
C4	C1	F5	135.964		C4	C3	F7	130.288

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.231
2	C	0.231
3	C	0.231
4	C	0.231
5	F	-0.231
6	F	-0.231
7	F	-0.231
8	F	-0.231

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.447 -0.013 0.000 y -0.013 -42.338 0.000 z 0.000 0.000 -42.027

Traceless   x y z x 2.736 -0.013 0.000 y -0.013 -1.601 0.000 z 0.000 0.000 -1.134

Polar 3z2-r2 -2.268 x2-y2 2.891 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	2.978	-0.019	0.000
y	-0.019	5.750	0.000
z	0.000	0.000	7.404

<r²> (average value of r²) Ų

<r2>	242.881
(<r2>)1/2	15.585