All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-551.591459
Energy at 298.15K
HF Energy	-551.591459
Nuclear repulsion energy	351.881087

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVDZ

A	B	C
0.07238	0.07238	0.03619

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.019	0.000
C2	1.019	0.000	0.000
C3	0.000	-1.019	0.000
C4	-1.019	0.000	0.000
F5	0.000	2.340	0.000
F6	2.340	0.000	0.000
F7	0.000	-2.340	0.000
F8	-2.340	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4412	2.0382	1.4412	1.3205	2.5519	3.3587	2.5519
C2	1.4412		1.4412	2.0382	2.5519	1.3205	2.5519	3.3587
C3	2.0382	1.4412		1.4412	3.3587	2.5519	1.3205	2.5519
C4	1.4412	2.0382	1.4412		2.5519	3.3587	2.5519	1.3205
F5	1.3205	2.5519	3.3587	2.5519		3.3087	4.6792	3.3087
F6	2.5519	1.3205	2.5519	3.3587	3.3087		3.3087	4.6792
F7	3.3587	2.5519	1.3205	2.5519	4.6792	3.3087		3.3087
F8	2.5519	3.3587	2.5519	1.3205	3.3087	4.6792	3.3087

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/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.459
2	C	0.348
3	C	0.459
4	C	0.348
5	F	-0.440
6	F	-0.367
7	F	-0.440
8	F	-0.367

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 -39.061 0.000 0.000 y 0.000 -49.915 0.000 z 0.000 0.000 -41.243

Traceless   x y z x 6.518 0.000 0.000 y 0.000 -9.763 0.000 z 0.000 0.000 3.245

Polar 3z2-r2 6.491 x2-y2 10.854 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>	249.088
(<r2>)1/2	15.783

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-551.671026
Energy at 298.15K	-551.671011
HF Energy	-551.671026
Nuclear repulsion energy	353.907568

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/aug-cc-pVDZ

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	1817	1763	0.00
2	Ag	1204	1168	0.00
3	Ag	730	709	0.00
4	Ag	355	345	0.00
5	Ag	204	198	0.00
6	Au	1275	1237	559.16
7	Au	914	887	60.08
8	Au	618	600	87.59
9	Au	245	238	0.13
10	Au	148	144	0.11
11	Bg	1298	1259	0.00
12	Bg	752	730	0.00
13	Bg	485	471	0.00
14	Bg	334	324	0.00
15	Bu	1775	1723	279.31
16	Bu	971	942	219.49
17	Bu	308	299	4.91
18	Bu	169	164	4.08

Unscaled Zero Point Vibrational Energy (zpe) 6801.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 6599.7 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/aug-cc-pVDZ

A	B	C
0.07870	0.06906	0.03707

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.140	0.761	0.669
C2	-0.140	-0.761	0.669
C3	-0.140	-0.761	-0.669
C4	0.140	0.761	-0.669
F5	-0.140	1.678	1.585
F6	0.140	-1.678	1.585
F7	0.140	-1.678	-1.585
F8	-0.140	1.678	-1.585

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5469	2.0459	1.3389	1.3260	2.6045	3.3208	2.4501
C2	1.5469		1.3389	2.0459	2.6045	1.3260	2.4501	3.3208
C3	2.0459	1.3389		1.5469	3.3208	2.4501	1.3260	2.6045
C4	1.3389	2.0459	1.5469		2.4501	3.3208	2.6045	1.3260
F5	1.3260	2.6045	3.3208	2.4501		3.3671	4.6246	3.1701
F6	2.6045	1.3260	2.4501	3.3208	3.3671		3.1701	4.6246
F7	3.3208	2.4501	1.3260	2.6045	4.6246	3.1701		3.3671
F8	2.4501	3.3208	2.6045	1.3260	3.1701	4.6246	3.3671

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	129.911
C1	C4	C3	90.000		C1	C4	F8	133.670
C2	C1	C4	90.000		C2	C1	F5	129.911
C2	C3	C4	90.000		C2	C3	F7	133.670
C3	C2	F6	133.670		C3	C4	F8	129.911
C4	C1	F5	133.670		C4	C3	F7	129.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.424
2	C	0.424
3	C	0.424
4	C	0.424
5	F	-0.424
6	F	-0.424
7	F	-0.424
8	F	-0.424

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.426 0.112 0.000 y 0.112 -45.157 0.000 z 0.000 0.000 -44.387

Traceless   x y z x 3.346 0.112 0.000 y 0.112 -2.250 0.000 z 0.000 0.000 -1.096

Polar 3z2-r2 -2.192 x2-y2 3.730 xy 0.112 xz 0.000 yz 0.000

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

	x	y	z
x	5.088	0.159	0.000
y	0.159	7.811	0.000
z	0.000	0.000	8.925

<r²> (average value of r²) Ų

<r2>	244.864
(<r2>)1/2	15.648