All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-551.534366
Energy at 298.15K
HF Energy	-551.534366
Nuclear repulsion energy	355.019717

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 mPW1PW91/6-311G**

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-311G**

A	B	C
0.07367	0.07367	0.03684

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.012	0.000
C2	1.012	0.000	0.000
C3	0.000	-1.012	0.000
C4	-1.012	0.000	0.000
F5	0.000	2.319	0.000
F6	2.319	0.000	0.000
F7	0.000	-2.319	0.000
F8	-2.319	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4307	2.0233	1.4307	1.3069	2.5297	3.3302	2.5297
C2	1.4307		1.4307	2.0233	2.5297	1.3069	2.5297	3.3302
C3	2.0233	1.4307		1.4307	3.3302	2.5297	1.3069	2.5297
C4	1.4307	2.0233	1.4307		2.5297	3.3302	2.5297	1.3069
F5	1.3069	2.5297	3.3302	2.5297		3.2790	4.6372	3.2790
F6	2.5297	1.3069	2.5297	3.3302	3.2790		3.2790	4.6372
F7	3.3302	2.5297	1.3069	2.5297	4.6372	3.2790		3.2790
F8	2.5297	3.3302	2.5297	1.3069	3.2790	4.6372	3.2790

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 mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.050
2	C	0.363
3	C	-0.050
4	C	0.363
5	F	-0.196
6	F	-0.117
7	F	-0.196
8	F	-0.117

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 -37.807 0.000 0.000 y 0.000 -48.377 0.000 z 0.000 0.000 -40.534

Traceless   x y z x 6.648 0.000 0.000 y 0.000 -9.206 0.000 z 0.000 0.000 2.558

Polar 3z2-r2 5.116 x2-y2 10.570 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	7.549	0.000	0.000
y	0.000	6.967	0.000
z	0.000	0.000	3.238

<r²> (average value of r²) Ų

<r2>	244.473
(<r2>)1/2	15.636

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-551.613315
Energy at 298.15K	-551.613320
HF Energy	-551.613315
Nuclear repulsion energy	355.563393

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 mPW1PW91/6-311G**

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	1888	1807	0.00
2	Ag	1239	1186	0.00
3	Ag	710	679	0.00
4	Ag	297	284	0.00
5	Ag	174	166	0.00
6	Au	1332	1274	560.26
7	Au	941	900	52.43
8	Au	615	588	58.18
9	Au	240	229	0.06
10	Au	157	151	0.05
11	Bg	1364	1305	0.00
12	Bg	773	740	0.00
13	Bg	495	474	0.00
14	Bg	404	386	0.00
15	Bu	1862	1781	200.83
16	Bu	999	956	209.84
17	Bu	313	300	5.79
18	Bu	188	180	2.31

Unscaled Zero Point Vibrational Energy (zpe) 6995.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 6692.6 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 mPW1PW91/6-311G**

A	B	C
0.07744	0.07090	0.03719

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.108	0.769	0.662
C2	-0.108	-0.769	0.662
C3	-0.108	-0.769	-0.662
C4	0.108	0.769	-0.662
F5	-0.108	1.654	1.604
F6	0.108	-1.654	1.604
F7	0.108	-1.654	-1.604
F8	-0.108	1.654	-1.604

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5535	2.0410	1.3238	1.3105	2.6001	3.3178	2.4423
C2	1.5535		1.3238	2.0410	2.6001	1.3105	2.4423	3.3178
C3	2.0410	1.3238		1.5535	3.3178	2.4423	1.3105	2.6001
C4	1.3238	2.0410	1.5535		2.4423	3.3178	2.6001	1.3105
F5	1.3105	2.6001	3.3178	2.4423		3.3151	4.6136	3.2086
F6	2.6001	1.3105	2.4423	3.3178	3.3151		3.2086	4.6136
F7	3.3178	2.4423	1.3105	2.6001	4.6136	3.2086		3.3151
F8	2.4423	3.3178	2.6001	1.3105	3.2086	4.6136	3.3151

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.228
C1	C4	C3	90.000		C1	C4	F8	135.982
C2	C1	C4	90.000		C2	C1	F5	130.228
C2	C3	C4	90.000		C2	C3	F7	135.982
C3	C2	F6	135.982		C3	C4	F8	130.228
C4	C1	F5	135.982		C4	C3	F7	130.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.165
2	C	0.165
3	C	0.165
4	C	0.165
5	F	-0.165
6	F	-0.165
7	F	-0.165
8	F	-0.165

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.237 -0.072 0.000 y -0.072 -43.543 0.000 z 0.000 0.000 -43.151

Traceless   x y z x 3.110 -0.072 0.000 y -0.072 -1.849 0.000 z 0.000 0.000 -1.261

Polar 3z2-r2 -2.523 x2-y2 3.306 xy -0.072 xz 0.000 yz 0.000

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

	x	y	z
x	3.168	-0.002	0.000
y	-0.002	5.842	0.000
z	0.000	0.000	7.491

<r²> (average value of r²) Ų

<r2>	242.989
(<r2>)1/2	15.588