All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-548.866871
Energy at 298.15K
HF Energy	-548.866871
Nuclear repulsion energy	351.302360

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/SDD

Rotational Constants (cm^-1) from geometry optimized at HF/SDD

A	B	C
0.07217	0.07217	0.03608

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

Geometric Data calculated at HF/SDD

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.012	0.000
C2	1.012	0.000	0.000
C3	0.000	-1.012	0.000
C4	-1.012	0.000	0.000
F5	0.000	2.345	0.000
F6	2.345	0.000	0.000
F7	0.000	-2.345	0.000
F8	-2.345	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4315	2.0245	1.4315	1.3331	2.5544	3.3575	2.5544
C2	1.4315		1.4315	2.0245	2.5544	1.3331	2.5544	3.3575
C3	2.0245	1.4315		1.4315	3.3575	2.5544	1.3331	2.5544
C4	1.4315	2.0245	1.4315		2.5544	3.3575	2.5544	1.3331
F5	1.3331	2.5544	3.3575	2.5544		3.3168	4.6906	3.3168
F6	2.5544	1.3331	2.5544	3.3575	3.3168		3.3168	4.6906
F7	3.3575	2.5544	1.3331	2.5544	4.6906	3.3168		3.3168
F8	2.5544	3.3575	2.5544	1.3331	3.3168	4.6906	3.3168

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/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.019
2	C	0.535
3	C	-0.019
4	C	0.535
5	F	-0.282
6	F	-0.233
7	F	-0.282
8	F	-0.233

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 -43.551 0.000 0.000 y 0.000 -55.090 0.000 z 0.000 0.000 -41.518

Traceless   x y z x 4.753 0.000 0.000 y 0.000 -12.556 0.000 z 0.000 0.000 7.803

Polar 3z2-r2 15.606 x2-y2 11.540 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	6.903	0.000	0.000
y	0.000	6.212	0.000
z	0.000	0.000	2.765

<r²> (average value of r²) Ų

<r2>	251.786
(<r2>)1/2	15.868

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-548.944450
Energy at 298.15K	-548.944702
HF Energy	-548.944450
Nuclear repulsion energy	350.383820

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/SDD

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	2065	1860	0.00
2	Ag	1364	1228	0.00
3	Ag	650	585	0.00
4	Ag	234	211	0.00
5	Ag	226	203	0.00
6	Au	1404	1264	364.72
7	Au	978	880	89.83
8	Au	743	669	0.00
9	Au	233	210	1.35
10	Au	172	155	0.00
11	Bg	1460	1315	0.00
12	Bg	790	712	0.00
13	Bg	572	515	0.00
14	Bg	527	474	0.00
15	Bu	2050	1846	45.00
16	Bu	995	896	201.17
17	Bu	310	279	17.54
18	Bu	227	205	4.10

Unscaled Zero Point Vibrational Energy (zpe) 7500.0 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 6753.0 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/SDD

A	B	C
0.07325	0.07003	0.03580

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

Geometric Data calculated at HF/SDD

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.788	0.655
C2	0.000	-0.788	0.655
C3	0.000	-0.788	-0.655
C4	0.000	0.788	-0.655
F5	0.000	1.666	1.660
F6	-0.000	-1.666	1.660
F7	-0.000	-1.666	-1.660
F8	0.000	1.666	-1.660

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5769	2.0506	1.3108	1.3341	2.6521	3.3744	2.4765
C2	1.5769		1.3108	2.0506	2.6521	1.3341	2.4765	3.3744
C3	2.0506	1.3108		1.5769	3.3744	2.4765	1.3341	2.6521
C4	1.3108	2.0506	1.5769		2.4765	3.3744	2.6521	1.3341
F5	1.3341	2.6521	3.3744	2.4765		3.3315	4.7040	3.3210
F6	2.6521	1.3341	2.4765	3.3744	3.3315		3.3210	4.7040
F7	3.3744	2.4765	1.3341	2.6521	4.7040	3.3210		3.3315
F8	2.4765	3.3744	2.6521	1.3341	3.3210	4.7040	3.3315

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	131.117
C1	C4	C3	90.000		C1	C4	F8	138.883
C2	C1	C4	90.000		C2	C1	F5	131.117
C2	C3	C4	90.000		C2	C3	F7	138.883
C3	C2	F6	138.883		C3	C4	F8	131.117
C4	C1	F5	138.883		C4	C3	F7	131.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.269
2	C	0.269
3	C	0.269
4	C	0.269
5	F	-0.269
6	F	-0.269
7	F	-0.269
8	F	-0.269

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.822 0.000 0.000 y 0.000 -49.023 0.000 z 0.000 0.000 -49.699

Traceless   x y z x 8.539 0.000 0.000 y 0.000 -3.763 0.000 z 0.000 0.000 -4.776

Polar 3z2-r2 -9.552 x2-y2 8.202 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	2.625	0.000	0.000
y	0.000	4.789	0.000
z	0.000	0.000	7.213

<r²> (average value of r²) Ų

<r2>	253.432
(<r2>)1/2	15.920