All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-116.933847
Energy at 298.15K
HF Energy	-116.933847
Nuclear repulsion energy	182.175095

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-121G

Rotational Constants (cm^-1) from geometry optimized at HF/CEP-121G

A	B	C
0.07162	0.07162	0.03581

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

Geometric Data calculated at HF/CEP-121G

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	2.354	0.000
F6	2.354	0.000	0.000
F7	0.000	-2.354	0.000
F8	-2.354	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4384	2.0342	1.4384	1.3369	2.5644	3.3712	2.5644
C2	1.4384		1.4384	2.0342	2.5644	1.3369	2.5644	3.3712
C3	2.0342	1.4384		1.4384	3.3712	2.5644	1.3369	2.5644
C4	1.4384	2.0342	1.4384		2.5644	3.3712	2.5644	1.3369
F5	1.3369	2.5644	3.3712	2.5644		3.3291	4.7081	3.3291
F6	2.5644	1.3369	2.5644	3.3712	3.3291		3.3291	4.7081
F7	3.3712	2.5644	1.3369	2.5644	4.7081	3.3291		3.3291
F8	2.5644	3.3712	2.5644	1.3369	3.3291	4.7081	3.3291

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-121G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.592
2	C	-0.171
3	C	0.592
4	C	-0.171
5	F	-0.184
6	F	-0.236
7	F	-0.184
8	F	-0.236

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 -54.833 0.000 0.000 y 0.000 -43.134 0.000 z 0.000 0.000 -41.398

Traceless   x y z x -12.567 0.000 0.000 y 0.000 4.981 0.000 z 0.000 0.000 7.585

Polar 3z2-r2 15.171 x2-y2 -11.699 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	6.408	0.000	0.000
y	0.000	7.095	0.000
z	0.000	0.000	3.414

<r²> (average value of r²) Ų

<r2>	200.730
(<r2>)1/2	14.168

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-117.011236
Energy at 298.15K	-117.011366
HF Energy	-117.011236
Nuclear repulsion energy	181.763493

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-121G

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	2034	1856	0.00
2	Ag	1367	1247	0.00
3	Ag	647	591	0.00
4	Ag	233	212	0.00
5	Ag	154	141	0.00
6	Au	1410	1287	363.83
7	Au	979	893	96.85
8	Au	693	632	0.00
9	Au	234	213	1.45
10	Au	168	153	0.00
11	Bg	1453	1326	0.00
12	Bg	782	714	0.00
13	Bg	545	497	0.00
14	Bg	524	478	0.00
15	Bu	2023	1846	49.80
16	Bu	992	905	204.30
17	Bu	307	280	16.96
18	Bu	218	199	3.80

Unscaled Zero Point Vibrational Energy (zpe) 7381.8 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 6735.9 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 HF/CEP-121G

A	B	C
0.07291	0.06939	0.03555

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

Geometric Data calculated at HF/CEP-121G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	0.791	0.658
C2	0.000	-0.791	0.658
C3	0.000	-0.791	-0.658
C4	-0.000	0.791	-0.658
F5	0.000	1.674	1.664
F6	-0.000	-1.674	1.664
F7	-0.000	-1.674	-1.664
F8	0.000	1.674	-1.664

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5821	2.0581	1.3164	1.3383	2.6622	3.3865	2.4843
C2	1.5821		1.3164	2.0581	2.6622	1.3383	2.4843	3.3865
C3	2.0581	1.3164		1.5821	3.3865	2.4843	1.3383	2.6622
C4	1.3164	2.0581	1.5821		2.4843	3.3865	2.6622	1.3383
F5	1.3383	2.6622	3.3865	2.4843		3.3477	4.7204	3.3280
F6	2.6622	1.3383	2.4843	3.3865	3.3477		3.3280	4.7204
F7	3.3865	2.4843	1.3383	2.6622	4.7204	3.3280		3.3477
F8	2.4843	3.3865	2.6622	1.3383	3.3280	4.7204	3.3477

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	131.275
C1	C4	C3	90.000		C1	C4	F8	138.725
C2	C1	C4	90.000		C2	C1	F5	131.275
C2	C3	C4	90.000		C2	C3	F7	138.725
C3	C2	F6	138.725		C3	C4	F8	131.275
C4	C1	F5	138.725		C4	C3	F7	131.275

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.223
2	C	0.223
3	C	0.223
4	C	0.223
5	F	-0.223
6	F	-0.223
7	F	-0.223
8	F	-0.223

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.659 -0.001 0.000 y -0.001 -48.855 0.000 z 0.000 0.000 -49.269

Traceless   x y z x 8.403 -0.001 0.000 y -0.001 -3.891 0.000 z 0.000 0.000 -4.512

Polar 3z2-r2 -9.023 x2-y2 8.196 xy -0.001 xz 0.000 yz 0.000

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

	x	y	z
x	3.164	0.000	0.000
y	0.000	4.969	0.000
z	0.000	0.000	7.392

<r²> (average value of r²) Ų

<r2>	201.813
(<r2>)1/2	14.206