All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-551.236803
Energy at 298.15K
HF Energy	-551.236803
Nuclear repulsion energy	348.775750

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 mPW1PW91/6-31G

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/6-31G

A	B	C
0.07114	0.07114	0.03557

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.017	0.000
C2	1.017	0.000	0.000
C3	0.000	-1.017	0.000
C4	-1.017	0.000	0.000
F5	0.000	2.363	0.000
F6	2.363	0.000	0.000
F7	0.000	-2.363	0.000
F8	-2.363	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4389	2.0350	1.4389	1.3453	2.5725	3.3802	2.5725
C2	1.4389		1.4389	2.0350	2.5725	1.3453	2.5725	3.3802
C3	2.0350	1.4389		1.4389	3.3802	2.5725	1.3453	2.5725
C4	1.4389	2.0350	1.4389		2.5725	3.3802	2.5725	1.3453
F5	1.3453	2.5725	3.3802	2.5725		3.3415	4.7255	3.3415
F6	2.5725	1.3453	2.5725	3.3802	3.3415		3.3415	4.7255
F7	3.3802	2.5725	1.3453	2.5725	4.7255	3.3415		3.3415
F8	2.5725	3.3802	2.5725	1.3453	3.3415	4.7255	3.3415

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 mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.422
2	C	0.106
3	C	0.422
4	C	0.106
5	F	-0.229
6	F	-0.299
7	F	-0.229
8	F	-0.299

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 -50.589 0.000 0.000 y 0.000 -39.861 0.000 z 0.000 0.000 -40.453

Traceless   x y z x -10.432 0.000 0.000 y 0.000 5.660 0.000 z 0.000 0.000 4.772

Polar 3z2-r2 9.544 x2-y2 -10.728 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	6.823	0.000	0.000
y	0.000	7.735	0.000
z	0.000	0.000	2.522

<r²> (average value of r²) Ų

<r2>	253.075
(<r2>)1/2	15.908

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-551.317773
Energy at 298.15K	-551.317463
HF Energy	-551.317773
Nuclear repulsion energy	347.992644

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 mPW1PW91/6-31G

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	1909	1808	0.00
2	Ag	1240	1174	0.00
3	Ag	635	601	0.00
4	Ag	231	218	0.00
5	Ag	121	115	0.00
6	Au	1314	1243	330.74
7	Au	893	846	33.10
8	Au	566	536	16.54
9	Au	215	203	0.52
10	Au	157	149	0.03
11	Bg	1378	1304	0.00
12	Bg	742	702	0.00
13	Bg	483	458	0.00
14	Bg	443	419	0.00
15	Bu	1892	1791	74.22
16	Bu	963	912	145.95
17	Bu	291	276	8.75
18	Bu	197	187	1.92

Unscaled Zero Point Vibrational Energy (zpe) 6835.1 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 6470.1 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 mPW1PW91/6-31G

A	B	C
0.07309	0.06851	0.03542

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.062	0.787	0.664
C2	-0.062	-0.787	0.664
C3	-0.062	-0.787	-0.664
C4	0.062	0.787	-0.664
F5	-0.062	1.685	1.659
F6	0.062	-1.685	1.659
F7	0.062	-1.685	-1.659
F8	-0.062	1.685	-1.659

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5787	2.0624	1.3270	1.3467	2.6652	3.3921	2.4933
C2	1.5787		1.3270	2.0624	2.6652	1.3467	2.4933	3.3921
C3	2.0624	1.3270		1.5787	3.3921	2.4933	1.3467	2.6652
C4	1.3270	2.0624	1.5787		2.4933	3.3921	2.6652	1.3467
F5	1.3467	2.6652	3.3921	2.4933		3.3730	4.7314	3.3180
F6	2.6652	1.3467	2.4933	3.3921	3.3730		3.3180	4.7314
F7	3.3921	2.4933	1.3467	2.6652	4.7314	3.3180		3.3730
F8	2.4933	3.3921	2.6652	1.3467	3.3180	4.7314	3.3730

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	131.130
C1	C4	C3	90.000		C1	C4	F8	137.664
C2	C1	C4	90.000		C2	C1	F5	131.130
C2	C3	C4	90.000		C2	C3	F7	137.664
C3	C2	F6	137.664		C3	C4	F8	131.130
C4	C1	F5	137.664		C4	C3	F7	131.130

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.271
2	C	0.271
3	C	0.271
4	C	0.271
5	F	-0.271
6	F	-0.271
7	F	-0.271
8	F	-0.271

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.122 0.076 0.000 y 0.076 -45.222 0.000 z 0.000 0.000 -45.505

Traceless   x y z x 5.241 0.076 0.000 y 0.076 -2.409 0.000 z 0.000 0.000 -2.832

Polar 3z2-r2 -5.664 x2-y2 5.100 xy 0.076 xz 0.000 yz 0.000

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

	x	y	z
x	2.452	-0.070	0.000
y	-0.070	5.344	0.000
z	0.000	0.000	7.418

<r²> (average value of r²) Ų

<r2>	254.239
(<r2>)1/2	15.945