All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-549.078116
Energy at 298.15K
HF Energy	-549.078116
Nuclear repulsion energy	358.720925

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 HF/6-311G**

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

A	B	C
0.07521	0.07521	0.03761

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

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

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.002	0.000
C2	1.002	0.000	0.000
C3	0.000	-1.002	0.000
C4	-1.002	0.000	0.000
F5	0.000	2.294	0.000
F6	2.294	0.000	0.000
F7	0.000	-2.294	0.000
F8	-2.294	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4174	2.0045	1.4174	1.2922	2.5038	3.2967	2.5038
C2	1.4174		1.4174	2.0045	2.5038	1.2922	2.5038	3.2967
C3	2.0045	1.4174		1.4174	3.2967	2.5038	1.2922	2.5038
C4	1.4174	2.0045	1.4174		2.5038	3.2967	2.5038	1.2922
F5	1.2922	2.5038	3.2967	2.5038		3.2448	4.5889	3.2448
F6	2.5038	1.2922	2.5038	3.2967	3.2448		3.2448	4.5889
F7	3.2967	2.5038	1.2922	2.5038	4.5889	3.2448		3.2448
F8	2.5038	3.2967	2.5038	1.2922	3.2448	4.5889	3.2448

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.520
2	C	-0.056
3	C	0.520
4	C	-0.056
5	F	-0.197
6	F	-0.267
7	F	-0.197
8	F	-0.267

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 -50.173 0.000 0.000 y 0.000 -39.155 0.000 z 0.000 0.000 -40.556

Traceless   x y z x -10.317 0.000 0.000 y 0.000 6.209 0.000 z 0.000 0.000 4.108

Polar 3z2-r2 8.216 x2-y2 -11.017 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	6.095	0.000	0.000
y	0.000	6.568	0.000
z	0.000	0.000	3.147

<r²> (average value of r²) Ų

<r2>	240.670
(<r2>)1/2	15.514

Energy calculated at HF/6-311G**

	hartrees
Energy at 0K	-549.154980
Energy at 298.15K	-549.155282
HF Energy	-549.154980
Nuclear repulsion energy	357.301167

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 HF/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	2084	1894	0.00
2	Ag	1374	1248	0.00
3	Ag	690	627	0.00
4	Ag	243	221	0.00
5	Ag	138	126	0.00
6	Au	1463	1329	558.42
7	Au	1026	932	98.65
8	Au	745	677	0.00
9	Au	244	222	0.35
10	Au	181	164	0.00
11	Bg	1506	1368	0.00
12	Bg	831	755	0.00
13	Bg	601	546	0.00
14	Bg	516	469	0.00
15	Bu	2086	1895	102.78
16	Bu	1059	962	240.47
17	Bu	331	300	11.93
18	Bu	238	216	1.24

Unscaled Zero Point Vibrational Energy (zpe) 7677.3 cm^-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 6974.8 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 HF/6-311G**

A	B	C
0.07596	0.07292	0.03721

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

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

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.649
C2	-0.000	-0.785	0.649
C3	-0.000	-0.785	-0.649
C4	0.000	0.785	-0.649
F5	-0.000	1.629	1.629
F6	0.000	-1.629	1.629
F7	0.000	-1.629	-1.629
F8	-0.000	1.629	-1.629

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5691	2.0367	1.2985	1.2934	2.6047	3.3189	2.4298
C2	1.5691		1.2985	2.0367	2.6047	1.2934	2.4298	3.3189
C3	2.0367	1.2985		1.5691	3.3189	2.4298	1.2934	2.6047
C4	1.2985	2.0367	1.5691		2.4298	3.3189	2.6047	1.2934
F5	1.2934	2.6047	3.3189	2.4298		3.2577	4.6074	3.2582
F6	2.6047	1.2934	2.4298	3.3189	3.2577		3.2582	4.6074
F7	3.3189	2.4298	1.2934	2.6047	4.6074	3.2582		3.2577
F8	2.4298	3.3189	2.6047	1.2934	3.2582	4.6074	3.2577

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.752
C1	C4	C3	90.000		C1	C4	F8	139.248
C2	C1	C4	90.000		C2	C1	F5	130.752
C2	C3	C4	90.000		C2	C3	F7	139.248
C3	C2	F6	139.248		C3	C4	F8	130.752
C4	C1	F5	139.248		C4	C3	F7	130.752

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.242
2	C	0.242
3	C	0.242
4	C	0.242
5	F	-0.242
6	F	-0.242
7	F	-0.242
8	F	-0.242

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.064 0.000 0.000 y 0.000 -44.857 0.000 z 0.000 0.000 -44.620

Traceless   x y z x 4.675 0.000 0.000 y 0.000 -2.516 0.000 z 0.000 0.000 -2.159

Polar 3z2-r2 -4.318 x2-y2 4.794 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	3.037	0.000	0.000
y	0.000	4.963	0.000
z	0.000	0.000	6.922

<r²> (average value of r²) Ų

<r2>	242.913
(<r2>)1/2	15.586