All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-549.007899
Energy at 298.15K
HF Energy	-549.007899
Nuclear repulsion energy	357.357652

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at HF/aug-cc-pVDZ

A	B	C
0.07464	0.07464	0.03732

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.005	0.000
C2	1.005	0.000	0.000
C3	0.000	-1.005	0.000
C4	-1.005	0.000	0.000
F5	0.000	2.303	0.000
F6	2.303	0.000	0.000
F7	0.000	-2.303	0.000
F8	-2.303	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4218	2.0108	1.4218	1.2979	2.5132	3.3087	2.5132
C2	1.4218		1.4218	2.0108	2.5132	1.2979	2.5132	3.3087
C3	2.0108	1.4218		1.4218	3.3087	2.5132	1.2979	2.5132
C4	1.4218	2.0108	1.4218		2.5132	3.3087	2.5132	1.2979
F5	1.2979	2.5132	3.3087	2.5132		3.2574	4.6067	3.2574
F6	2.5132	1.2979	2.5132	3.3087	3.2574		3.2574	4.6067
F7	3.3087	2.5132	1.2979	2.5132	4.6067	3.2574		3.2574
F8	2.5132	3.3087	2.5132	1.2979	3.2574	4.6067	3.2574

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/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.663
2	C	0.488
3	C	0.663
4	C	0.488
5	F	-0.607
6	F	-0.544
7	F	-0.607
8	F	-0.544

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 -39.315 0.000 0.000 y 0.000 -50.519 0.000 z 0.000 0.000 -41.076

Traceless   x y z x 6.483 0.000 0.000 y 0.000 -10.323 0.000 z 0.000 0.000 3.841

Polar 3z2-r2 7.681 x2-y2 11.204 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	7.584	0.000	0.000
y	0.000	7.315	0.000
z	0.000	0.000	4.811

<r²> (average value of r²) Ų

<r2>	242.507
(<r2>)1/2	15.573

Energy calculated at HF/aug-cc-pVDZ

	hartrees
Energy at 0K	-549.082582
Energy at 298.15K	-549.082907
HF Energy	-549.082582
Nuclear repulsion energy	357.147535

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/aug-cc-pVDZ

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	2052	1869	0.00
2	Ag	1368	1245	0.00
3	Ag	724	660	0.00
4	Ag	283	258	0.00
5	Ag	172	156	0.00
6	Au	1450	1320	547.23
7	Au	1019	928	100.90
8	Au	723	658	48.78
9	Au	253	231	0.24
10	Au	175	159	0.08
11	Bg	1473	1341	0.00
12	Bg	822	748	0.00
13	Bg	545	496	0.00
14	Bg	481	438	0.00
15	Bu	2044	1862	173.98
16	Bu	1054	960	224.56
17	Bu	330	301	8.65
18	Bu	215	196	3.04

Unscaled Zero Point Vibrational Energy (zpe) 7591.2 cm^-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 6912.5 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/aug-cc-pVDZ

A	B	C
0.07729	0.07197	0.03736

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

Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.080	0.774	0.654
C2	-0.080	-0.774	0.654
C3	-0.080	-0.774	-0.654
C4	0.080	0.774	-0.654
F5	-0.080	1.641	1.610
F6	0.080	-1.641	1.610
F7	0.080	-1.641	-1.610
F8	-0.080	1.641	-1.610

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5564	2.0333	1.3084	1.3005	2.5975	3.3106	2.4299
C2	1.5564		1.3084	2.0333	2.5975	1.3005	2.4299	3.3106
C3	2.0333	1.3084		1.5564	3.3106	2.4299	1.3005	2.5975
C4	1.3084	2.0333	1.5564		2.4299	3.3106	2.5975	1.3005
F5	1.3005	2.5975	3.3106	2.4299		3.2862	4.6009	3.2201
F6	2.5975	1.3005	2.4299	3.3106	3.2862		3.2201	4.6009
F7	3.3106	2.4299	1.3005	2.5975	4.6009	3.2201		3.2862
F8	2.4299	3.3106	2.5975	1.3005	3.2201	4.6009	3.2862

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.580
C1	C4	C3	90.000		C1	C4	F8	137.308
C2	C1	C4	90.000		C2	C1	F5	130.580
C2	C3	C4	90.000		C2	C3	F7	137.308
C3	C2	F6	137.308		C3	C4	F8	130.580
C4	C1	F5	137.308		C4	C3	F7	130.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.588
2	C	0.588
3	C	0.588
4	C	0.588
5	F	-0.588
6	F	-0.588
7	F	-0.588
8	F	-0.588

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.814 -0.038 0.000 y -0.038 -45.317 0.000 z 0.000 0.000 -44.723

Traceless   x y z x 4.206 -0.038 0.000 y -0.038 -2.549 0.000 z 0.000 0.000 -1.658

Polar 3z2-r2 -3.315 x2-y2 4.503 xy -0.038 xz 0.000 yz 0.000

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

	x	y	z
x	4.548	0.194	0.000
y	0.194	6.388	0.000
z	0.000	0.000	7.843

<r²> (average value of r²) Ų

<r2>	242.561
(<r2>)1/2	15.574