All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-551.132054
Energy at 298.15K
HF Energy	-551.132054
Nuclear repulsion energy	351.026702

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 PBEPBE/6-311G*

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-311G*

A	B	C
0.07203	0.07203	0.03601

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.022	0.000
C2	1.022	0.000	0.000
C3	0.000	-1.022	0.000
C4	-1.022	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		1.4458	2.0446	1.4458	1.3228	2.5583	3.3674	2.5583
C2	1.4458		1.4458	2.0446	2.5583	1.3228	2.5583	3.3674
C3	2.0446	1.4458		1.4458	3.3674	2.5583	1.3228	2.5583
C4	1.4458	2.0446	1.4458		2.5583	3.3674	2.5583	1.3228
F5	1.3228	2.5583	3.3674	2.5583		3.3165	4.6902	3.3165
F6	2.5583	1.3228	2.5583	3.3674	3.3165		3.3165	4.6902
F7	3.3674	2.5583	1.3228	2.5583	4.6902	3.3165		3.3165
F8	2.5583	3.3674	2.5583	1.3228	3.3165	4.6902	3.3165

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 PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.046
2	C	0.296
3	C	-0.046
4	C	0.296
5	F	-0.166
6	F	-0.084
7	F	-0.166
8	F	-0.084

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 -37.472 0.000 0.000 y 0.000 -47.883 0.000 z 0.000 0.000 -40.862

Traceless   x y z x 6.900 0.000 0.000 y 0.000 -8.716 0.000 z 0.000 0.000 1.815

Polar 3z2-r2 3.631 x2-y2 10.411 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>	249.347
(<r2>)1/2	15.791

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-551.210680
Energy at 298.15K	-551.210454
HF Energy	-551.210680
Nuclear repulsion energy	352.742749

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 PBEPBE/6-311G*

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	1768	1750	0.00
2	Ag	1155	1143	0.00
3	Ag	709	702	0.00
4	Ag	332	328	0.00
5	Ag	186	184	0.00
6	Au	1243	1230	531.96
7	Au	890	881	43.60
8	Au	563	557	72.41
9	Au	236	234	0.01
10	Au	145	143	0.07
11	Bg	1267	1254	0.00
12	Bg	734	726	0.00
13	Bg	472	467	0.00
14	Bg	317	314	0.00
15	Bu	1725	1707	241.00
16	Bu	949	939	210.72
17	Bu	302	298	3.61
18	Bu	168	167	2.48

Unscaled Zero Point Vibrational Energy (zpe) 6579.9 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 6511.5 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 PBEPBE/6-311G*

A	B	C
0.07763	0.06900	0.03680

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.136	0.764	0.672
C2	-0.136	-0.764	0.672
C3	-0.136	-0.764	-0.672
C4	0.136	0.764	-0.672
F5	-0.136	1.678	1.597
F6	0.136	-1.678	1.597
F7	0.136	-1.678	-1.597
F8	-0.136	1.678	-1.597

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5517	2.0524	1.3433	1.3292	2.6114	3.3332	2.4612
C2	1.5517		1.3433	2.0524	2.6114	1.3292	2.4612	3.3332
C3	2.0524	1.3433		1.5517	3.3332	2.4612	1.3292	2.6114
C4	1.3433	2.0524	1.5517		2.4612	3.3332	2.6114	1.3292
F5	1.3292	2.6114	3.3332	2.4612		3.3674	4.6413	3.1941
F6	2.6114	1.3292	2.4612	3.3332	3.3674		3.1941	4.6413
F7	3.3332	2.4612	1.3292	2.6114	4.6413	3.1941		3.3674
F8	2.4612	3.3332	2.6114	1.3292	3.1941	4.6413	3.3674

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	129.881
C1	C4	C3	90.000		C1	C4	F8	134.123
C2	C1	C4	90.000		C2	C1	F5	129.881
C2	C3	C4	90.000		C2	C3	F7	134.123
C3	C2	F6	134.123		C3	C4	F8	129.881
C4	C1	F5	134.123		C4	C3	F7	129.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.133
2	C	0.133
3	C	0.133
4	C	0.133
5	F	-0.133
6	F	-0.133
7	F	-0.133
8	F	-0.133

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.598 -0.163 0.000 y -0.163 -43.280 0.000 z 0.000 0.000 -42.928

Traceless   x y z x 2.506 -0.163 0.000 y -0.163 -1.517 0.000 z 0.000 0.000 -0.989

Polar 3z2-r2 -1.977 x2-y2 2.682 xy -0.163 xz 0.000 yz 0.000

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

	x	y	z
x	3.276	-0.022	0.000
y	-0.022	6.541	0.000
z	0.000	0.000	7.917

<r²> (average value of r²) Ų

<r2>	245.553
(<r2>)1/2	15.670