All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-547.971356
Energy at 298.15K
HF Energy	-547.971356
Nuclear repulsion energy	346.036881

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/3-21G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/3-21G

A	B	C
0.07000	0.07000	0.03500

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.034	0.000
C2	1.034	0.000	0.000
C3	0.000	-1.034	0.000
C4	-1.034	0.000	0.000
F5	0.000	2.380	0.000
F6	2.380	0.000	0.000
F7	0.000	-2.380	0.000
F8	-2.380	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4623	2.0680	1.4623	1.3456	2.5945	3.4136	2.5945
C2	1.4623		1.4623	2.0680	2.5945	1.3456	2.5945	3.4136
C3	2.0680	1.4623		1.4623	3.4136	2.5945	1.3456	2.5945
C4	1.4623	2.0680	1.4623		2.5945	3.4136	2.5945	1.3456
F5	1.3456	2.5945	3.4136	2.5945		3.3652	4.7592	3.3652
F6	2.5945	1.3456	2.5945	3.4136	3.3652		3.3652	4.7592
F7	3.4136	2.5945	1.3456	2.5945	4.7592	3.3652		3.3652
F8	2.5945	3.4136	2.5945	1.3456	3.3652	4.7592	3.3652

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/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.099
2	C	0.299
3	C	0.099
4	C	0.299
5	F	-0.237
6	F	-0.162
7	F	-0.237
8	F	-0.162

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 -37.032 0.000 0.000 y 0.000 -47.390 0.000 z 0.000 0.000 -40.991

Traceless   x y z x 7.159 0.000 0.000 y 0.000 -8.378 0.000 z 0.000 0.000 1.220

Polar 3z2-r2 2.439 x2-y2 10.358 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>	255.617
(<r2>)1/2	15.988

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-548.053843
Energy at 298.15K	-548.053704
HF Energy	-548.053843
Nuclear repulsion energy	344.577045

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/3-21G

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	1852	1835	0.00
2	Ag	1143	1133	0.00
3	Ag	592	586	0.00
4	Ag	227	225	0.00
5	Ag	212	210	0.00
6	Au	1299	1287	296.25
7	Au	840	833	6.35
8	Au	619	613	0.00
9	Au	189	187	0.17
10	Au	161	159	0.00
11	Bg	1387	1374	0.00
12	Bg	736	729	0.00
13	Bg	494	489	0.00
14	Bg	473	468	0.00
15	Bu	1818	1801	64.98
16	Bu	953	944	102.20
17	Bu	288	285	4.37
18	Bu	229	227	0.24

Unscaled Zero Point Vibrational Energy (zpe) 6754.3 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 6692.9 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/3-21G

A	B	C
0.07068	0.06780	0.03461

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.813	0.669
C2	0.000	-0.813	0.669
C3	0.000	-0.813	-0.669
C4	0.000	0.813	-0.669
F5	0.000	1.689	1.690
F6	-0.000	-1.689	1.690
F7	-0.000	-1.689	-1.690
F8	0.000	1.689	-1.690

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.6262	2.1064	1.3388	1.3451	2.7026	3.4392	2.5167
C2	1.6262		1.3388	2.1064	2.7026	1.3451	2.5167	3.4392
C3	2.1064	1.3388		1.6262	3.4392	2.5167	1.3451	2.7026
C4	1.3388	2.1064	1.6262		2.5167	3.4392	2.7026	1.3451
F5	1.3451	2.7026	3.4392	2.5167		3.3788	4.7790	3.3797
F6	2.7026	1.3451	2.5167	3.4392	3.3788		3.3797	4.7790
F7	3.4392	2.5167	1.3451	2.7026	4.7790	3.3797		3.3788
F8	2.5167	3.4392	2.7026	1.3451	3.3797	4.7790	3.3788

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.654
C1	C4	C3	90.000		C1	C4	F8	139.346
C2	C1	C4	90.000		C2	C1	F5	130.654
C2	C3	C4	90.000		C2	C3	F7	139.346
C3	C2	F6	139.346		C3	C4	F8	130.654
C4	C1	F5	139.346		C4	C3	F7	130.654

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.206
2	C	0.206
3	C	0.206
4	C	0.206
5	F	-0.206
6	F	-0.206
7	F	-0.206
8	F	-0.206

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.698 0.000 0.000 y 0.000 -41.983 0.000 z 0.000 0.000 -42.464

Traceless   x y z x 1.525 0.000 0.000 y 0.000 -0.402 0.000 z 0.000 0.000 -1.123

Polar 3z2-r2 -2.247 x2-y2 1.285 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	2.078	0.001	0.000
y	0.001	5.443	0.000
z	0.000	0.000	7.410

<r²> (average value of r²) Ų

<r2>	258.222
(<r2>)1/2	16.069