All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-550.969786
Energy at 298.15K
HF Energy	-550.969786
Nuclear repulsion energy	350.251107

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/6-31G**

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/6-31G**

A	B	C
0.07171	0.07171	0.03585

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.024	0.000
C2	1.024	0.000	0.000
C3	0.000	-1.024	0.000
C4	-1.024	0.000	0.000
F5	0.000	2.350	0.000
F6	2.350	0.000	0.000
F7	0.000	-2.350	0.000
F8	-2.350	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4488	2.0489	1.4488	1.3259	2.5639	3.3748	2.5639
C2	1.4488		1.4488	2.0489	2.5639	1.3259	2.5639	3.3748
C3	2.0489	1.4488		1.4488	3.3748	2.5639	1.3259	2.5639
C4	1.4488	2.0489	1.4488		2.5639	3.3748	2.5639	1.3259
F5	1.3259	2.5639	3.3748	2.5639		3.3239	4.7007	3.3239
F6	2.5639	1.3259	2.5639	3.3748	3.3239		3.3239	4.7007
F7	3.3748	2.5639	1.3259	2.5639	4.7007	3.3239		3.3239
F8	2.5639	3.3748	2.5639	1.3259	3.3239	4.7007	3.3239

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/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.045
2	C	0.336
3	C	0.045
4	C	0.336
5	F	-0.227
6	F	-0.153
7	F	-0.227
8	F	-0.153

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 -36.070 0.000 0.000 y 0.000 -46.493 0.000 z 0.000 0.000 -40.003

Traceless   x y z x 7.178 0.000 0.000 y 0.000 -8.457 0.000 z 0.000 0.000 1.279

Polar 3z2-r2 2.559 x2-y2 10.423 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>	249.574
(<r2>)1/2	15.798

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-551.048887
Energy at 298.15K	-551.048613
HF Energy	-551.048887
Nuclear repulsion energy	351.933114

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/6-31G**

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	1783	1758	0.00
2	Ag	1164	1148	0.00
3	Ag	714	704	0.00
4	Ag	328	323	0.00
5	Ag	188	185	0.00
6	Au	1274	1256	484.71
7	Au	891	878	31.97
8	Au	546	538	65.22
9	Au	233	230	0.00
10	Au	145	143	0.09
11	Bg	1300	1282	0.00
12	Bg	726	716	0.00
13	Bg	467	461	0.00
14	Bg	291	287	0.00
15	Bu	1746	1722	213.62
16	Bu	966	953	179.98
17	Bu	300	296	3.29
18	Bu	172	170	1.92

Unscaled Zero Point Vibrational Energy (zpe) 6615.8 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 6525.2 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/6-31G**

A	B	C
0.07717	0.06876	0.03662

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.766	0.674
C2	-0.135	-0.766	0.674
C3	-0.135	-0.766	-0.674
C4	0.135	0.766	-0.674
F5	-0.135	1.681	1.602
F6	0.135	-1.681	1.602
F7	0.135	-1.681	-1.602
F8	-0.135	1.681	-1.602

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5547	2.0571	1.3471	1.3318	2.6169	3.3413	2.4678
C2	1.5547		1.3471	2.0571	2.6169	1.3318	2.4678	3.3413
C3	2.0571	1.3471		1.5547	3.3413	2.4678	1.3318	2.6169
C4	1.3471	2.0571	1.5547		2.4678	3.3413	2.6169	1.3318
F5	1.3318	2.6169	3.3413	2.4678		3.3732	4.6524	3.2041
F6	2.6169	1.3318	2.4678	3.3413	3.3732		3.2041	4.6524
F7	3.3413	2.4678	1.3318	2.6169	4.6524	3.2041		3.3732
F8	2.4678	3.3413	2.6169	1.3318	3.2041	4.6524	3.3732

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	129.917
C1	C4	C3	90.000		C1	C4	F8	134.201
C2	C1	C4	90.000		C2	C1	F5	129.917
C2	C3	C4	90.000		C2	C3	F7	134.201
C3	C2	F6	134.201		C3	C4	F8	129.917
C4	C1	F5	134.201		C4	C3	F7	129.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.194
2	C	0.194
3	C	0.194
4	C	0.194
5	F	-0.194
6	F	-0.194
7	F	-0.194
8	F	-0.194

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.756 -0.164 0.000 y -0.164 -41.793 0.000 z 0.000 0.000 -41.556

Traceless   x y z x 1.918 -0.164 0.000 y -0.164 -1.137 0.000 z 0.000 0.000 -0.782

Polar 3z2-r2 -1.564 x2-y2 2.037 xy -0.164 xz 0.000 yz 0.000

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

	x	y	z
x	3.074	-0.045	0.000
y	-0.045	6.407	0.000
z	0.000	0.000	7.815

<r²> (average value of r²) Ų

<r2>	245.826
(<r2>)1/2	15.679