All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-551.532317
Energy at 298.15K
HF Energy	-551.532317
Nuclear repulsion energy	355.502030

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 B1B95/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B1B95/6-311G*

A	B	C
0.07387	0.07387	0.03694

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

Geometric Data calculated at B1B95/6-311G*

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.009	0.000
C2	1.009	0.000	0.000
C3	0.000	-1.009	0.000
C4	-1.009	0.000	0.000
F5	0.000	2.316	0.000
F6	2.316	0.000	0.000
F7	0.000	-2.316	0.000
F8	-2.316	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4275	2.0188	1.4275	1.3062	2.5261	3.3250	2.5261
C2	1.4275		1.4275	2.0188	2.5261	1.3062	2.5261	3.3250
C3	2.0188	1.4275		1.4275	3.3250	2.5261	1.3062	2.5261
C4	1.4275	2.0188	1.4275		2.5261	3.3250	2.5261	1.3062
F5	1.3062	2.5261	3.3250	2.5261		3.2748	4.6312	3.2748
F6	2.5261	1.3062	2.5261	3.3250	3.2748		3.2748	4.6312
F7	3.3250	2.5261	1.3062	2.5261	4.6312	3.2748		3.2748
F8	2.5261	3.3250	2.5261	1.3062	3.2748	4.6312	3.2748

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 B1B95/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.362
2	C	-0.052
3	C	0.362
4	C	-0.052
5	F	-0.116
6	F	-0.195
7	F	-0.116
8	F	-0.195

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 -48.349 0.000 0.000 y 0.000 -37.850 0.000 z 0.000 0.000 -40.424

Traceless   x y z x -9.211 0.000 0.000 y 0.000 6.536 0.000 z 0.000 0.000 2.675

Polar 3z2-r2 5.350 x2-y2 -10.499 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	6.946	0.000	0.000
y	0.000	7.519	0.000
z	0.000	0.000	3.217

<r²> (average value of r²) Ų

<r2>	243.850
(<r2>)1/2	15.616

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-551.611856
Energy at 298.15K	-551.611845
HF Energy	-551.611856
Nuclear repulsion energy	356.077087

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 B1B95/6-311G*

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	1897	1818	0.00
2	Ag	1247	1195	0.00
3	Ag	712	683	0.00
4	Ag	298	286	0.00
5	Ag	174	167	0.00
6	Au	1338	1282	559.72
7	Au	943	904	54.72
8	Au	612	587	56.80
9	Au	241	231	0.08
10	Au	157	150	0.03
11	Bg	1363	1307	0.00
12	Bg	771	739	0.00
13	Bg	493	473	0.00
14	Bg	406	389	0.00
15	Bu	1870	1792	201.43
16	Bu	1002	960	212.41
17	Bu	313	300	6.00
18	Bu	188	180	2.44

Unscaled Zero Point Vibrational Energy (zpe) 7011.3 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 6721.0 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 B1B95/6-311G*

A	B	C
0.07768	0.07112	0.03730

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

Geometric Data calculated at B1B95/6-311G*

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	0.767	0.661
C2	-0.108	-0.767	0.661
C3	-0.108	-0.767	-0.661
C4	0.108	0.767	-0.661
F5	-0.108	1.652	1.602
F6	0.108	-1.652	1.602
F7	0.108	-1.652	-1.602
F8	-0.108	1.652	-1.602

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5488	2.0360	1.3216	1.3099	2.5953	3.3120	2.4392
C2	1.5488		1.3216	2.0360	2.5953	1.3099	2.4392	3.3120
C3	2.0360	1.3216		1.5488	3.3120	2.4392	1.3099	2.5953
C4	1.3216	2.0360	1.5488		2.4392	3.3120	2.5953	1.3099
F5	1.3099	2.5953	3.3120	2.4392		3.3109	4.6071	3.2036
F6	2.5953	1.3099	2.4392	3.3120	3.3109		3.2036	4.6071
F7	3.3120	2.4392	1.3099	2.5953	4.6071	3.2036		3.3109
F8	2.4392	3.3120	2.5953	1.3099	3.2036	4.6071	3.3109

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.238
C1	C4	C3	90.000		C1	C4	F8	135.924
C2	C1	C4	90.000		C2	C1	F5	130.238
C2	C3	C4	90.000		C2	C3	F7	135.924
C3	C2	F6	135.924		C3	C4	F8	130.238
C4	C1	F5	135.924		C4	C3	F7	130.238

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.164
2	C	0.164
3	C	0.164
4	C	0.164
5	F	-0.164
6	F	-0.164
7	F	-0.164
8	F	-0.164

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.124 -0.035 0.000 y -0.035 -43.567 0.000 z 0.000 0.000 -43.169

Traceless   x y z x 3.244 -0.035 0.000 y -0.035 -1.921 0.000 z 0.000 0.000 -1.323

Polar 3z2-r2 -2.646 x2-y2 3.443 xy -0.035 xz 0.000 yz 0.000

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

	x	y	z
x	3.148	-0.005	0.000
y	-0.005	5.831	0.000
z	0.000	0.000	7.446

<r²> (average value of r²) Ų

<r2>	242.312
(<r2>)1/2	15.566