All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-117.124053
Energy at 298.15K
HF Energy	-117.124053
Nuclear repulsion energy	184.649122

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 HF/CEP-31G*

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

A	B	C
0.07346	0.07346	0.03673

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

Geometric Data calculated at HF/CEP-31G*

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.017	0.000
C2	1.017	0.000	0.000
C3	0.000	-1.017	0.000
C4	-1.017	0.000	0.000
F5	0.000	2.321	0.000
F6	2.321	0.000	0.000
F7	0.000	-2.321	0.000
F8	-2.321	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4385	2.0344	1.4385	1.3035	2.5338	3.3379	2.5338
C2	1.4385		1.4385	2.0344	2.5338	1.3035	2.5338	3.3379
C3	2.0344	1.4385		1.4385	3.3379	2.5338	1.3035	2.5338
C4	1.4385	2.0344	1.4385		2.5338	3.3379	2.5338	1.3035
F5	1.3035	2.5338	3.3379	2.5338		3.2819	4.6414	3.2819
F6	2.5338	1.3035	2.5338	3.3379	3.2819		3.2819	4.6414
F7	3.3379	2.5338	1.3035	2.5338	4.6414	3.2819		3.2819
F8	2.5338	3.3379	2.5338	1.3035	3.2819	4.6414	3.2819

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 HF/CEP-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.259
2	C	0.052
3	C	0.259
4	C	0.052
5	F	-0.132
6	F	-0.179
7	F	-0.132
8	F	-0.179

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 -50.643 0.000 0.000 y 0.000 -39.056 0.000 z 0.000 0.000 -40.913

Traceless   x y z x -10.658 0.000 0.000 y 0.000 6.722 0.000 z 0.000 0.000 3.936

Polar 3z2-r2 7.873 x2-y2 -11.586 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	6.486	0.000	0.000
y	0.000	6.928	0.000
z	0.000	0.000	3.330

<r²> (average value of r²) Ų

<r2>	194.543
(<r2>)1/2	13.948

Energy calculated at HF/CEP-31G*

	hartrees
Energy at 0K	-117.198516
Energy at 298.15K	-117.198683
HF Energy	-117.198516
Nuclear repulsion energy	184.509376

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 HF/CEP-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	2079	1867	0.00
2	Ag	1387	1246	0.00
3	Ag	729	655	0.00
4	Ag	275	247	0.00
5	Ag	158	142	0.00
6	Au	1485	1334	602.72
7	Au	1028	923	106.32
8	Au	644	578	49.84
9	Au	255	229	0.30
10	Au	172	154	0.07
11	Bg	1500	1347	0.00
12	Bg	813	730	0.00
13	Bg	530	476	0.00
14	Bg	455	409	0.00
15	Bu	2073	1862	155.99
16	Bu	1075	965	249.06
17	Bu	332	298	11.03
18	Bu	210	189	2.60

Unscaled Zero Point Vibrational Energy (zpe) 7599.4 cm^-1
Scaled (by 0.898) Zero Point Vibrational Energy (zpe) 6824.3 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 HF/CEP-31G*

A	B	C
0.07561	0.07117	0.03674

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

Geometric Data calculated at HF/CEP-31G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.076	0.782	0.664
C2	-0.076	-0.782	0.664
C3	-0.076	-0.782	-0.664
C4	0.076	0.782	-0.664
F5	-0.076	1.650	1.628
F6	0.076	-1.650	1.628
F7	0.076	-1.650	-1.628
F8	-0.076	1.650	-1.628

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5707	2.0562	1.3270	1.3063	2.6155	3.3407	2.4548
C2	1.5707		1.3270	2.0562	2.6155	1.3063	2.4548	3.3407
C3	2.0562	1.3270		1.5707	3.3407	2.4548	1.3063	2.6155
C4	1.3270	2.0562	1.5707		2.4548	3.3407	2.6155	1.3063
F5	1.3063	2.6155	3.3407	2.4548		3.3030	4.6374	3.2551
F6	2.6155	1.3063	2.4548	3.3407	3.3030		3.2551	4.6374
F7	3.3407	2.4548	1.3063	2.6155	4.6374	3.2551		3.3030
F8	2.4548	3.3407	2.6155	1.3063	3.2551	4.6374	3.3030

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.548
C1	C4	C3	90.000		C1	C4	F8	137.562
C2	C1	C4	90.000		C2	C1	F5	130.548
C2	C3	C4	90.000		C2	C3	F7	137.562
C3	C2	F6	137.562		C3	C4	F8	130.548
C4	C1	F5	137.562		C4	C3	F7	130.548

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.168
2	C	0.168
3	C	0.168
4	C	0.168
5	F	-0.168
6	F	-0.168
7	F	-0.168
8	F	-0.168

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.345 -0.070 0.000 y -0.070 -45.262 0.000 z 0.000 0.000 -44.712

Traceless   x y z x 4.642 -0.070 0.000 y -0.070 -2.733 0.000 z 0.000 0.000 -1.908

Polar 3z2-r2 -3.817 x2-y2 4.917 xy -0.070 xz 0.000 yz 0.000

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

	x	y	z
x	3.189	0.120	0.000
y	0.120	5.318	0.000
z	0.000	0.000	7.408

<r²> (average value of r²) Ų

<r2>	194.583
(<r2>)1/2	13.949