All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-548.969608
Energy at 298.15K
HF Energy	-548.969608
Nuclear repulsion energy	357.688850

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/cc-pVDZ

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

A	B	C
0.07478	0.07478	0.03739

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.004	0.000
C2	1.004	0.000	0.000
C3	0.000	-1.004	0.000
C4	-1.004	0.000	0.000
F5	0.000	2.301	0.000
F6	2.301	0.000	0.000
F7	0.000	-2.301	0.000
F8	-2.301	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4202	2.0084	1.4202	1.2970	2.5108	3.3055	2.5108
C2	1.4202		1.4202	2.0084	2.5108	1.2970	2.5108	3.3055
C3	2.0084	1.4202		1.4202	3.3055	2.5108	1.2970	2.5108
C4	1.4202	2.0084	1.4202		2.5108	3.3055	2.5108	1.2970
F5	1.2970	2.5108	3.3055	2.5108		3.2545	4.6025	3.2545
F6	2.5108	1.2970	2.5108	3.3055	3.2545		3.2545	4.6025
F7	3.3055	2.5108	1.2970	2.5108	4.6025	3.2545		3.2545
F8	2.5108	3.3055	2.5108	1.2970	3.2545	4.6025	3.2545

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/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.049
2	C	0.426
3	C	-0.049
4	C	0.426
5	F	-0.224
6	F	-0.153
7	F	-0.224
8	F	-0.153

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 -38.980 0.000 0.000 y 0.000 -49.882 0.000 z 0.000 0.000 -40.596

Traceless   x y z x 6.260 0.000 0.000 y 0.000 -10.094 0.000 z 0.000 0.000 3.834

Polar 3z2-r2 7.669 x2-y2 10.902 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	6.549	0.000	0.000
y	0.000	6.077	0.000
z	0.000	0.000	2.900

<r²> (average value of r²) Ų

<r2>	241.803
(<r2>)1/2	15.550

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-549.044719
Energy at 298.15K	-549.045083
HF Energy	-549.044719
Nuclear repulsion energy	356.241781

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/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	2090	1898	0.00
2	Ag	1380	1253	0.00
3	Ag	689	626	0.00
4	Ag	242	219	0.00
5	Ag	180	164	0.00
6	Au	1469	1333	541.64
7	Au	1021	927	106.91
8	Au	751	682	0.00
9	Au	243	220	0.27
10	Au	182	165	0.00
11	Bg	1507	1369	0.00
12	Bg	826	750	0.00
13	Bg	600	545	0.00
14	Bg	512	465	0.00
15	Bu	2094	1902	98.98
16	Bu	1058	961	239.03
17	Bu	329	299	11.08
18	Bu	242	219	1.49

Unscaled Zero Point Vibrational Energy (zpe) 7707.1 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 6998.0 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/cc-pVDZ

A	B	C
0.07545	0.07258	0.03699

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.785	0.652
C2	-0.000	-0.785	0.652
C3	-0.000	-0.785	-0.652
C4	0.000	0.785	-0.652
F5	-0.000	1.633	1.635
F6	0.000	-1.633	1.635
F7	0.000	-1.633	-1.635
F8	-0.000	1.633	-1.635

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5694	2.0402	1.3036	1.2984	2.6100	3.3277	2.4388
C2	1.5694		1.3036	2.0402	2.6100	1.2984	2.4388	3.3277
C3	2.0402	1.3036		1.5694	3.3277	2.4388	1.2984	2.6100
C4	1.3036	2.0402	1.5694		2.4388	3.3277	2.6100	1.2984
F5	1.2984	2.6100	3.3277	2.4388		3.2665	4.6214	3.2691
F6	2.6100	1.2984	2.4388	3.3277	3.2665		3.2691	4.6214
F7	3.3277	2.4388	1.2984	2.6100	4.6214	3.2691		3.2665
F8	2.4388	3.3277	2.6100	1.2984	3.2691	4.6214	3.2665

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.810
C1	C4	C3	90.000		C1	C4	F8	139.190
C2	C1	C4	90.000		C2	C1	F5	130.810
C2	C3	C4	90.000		C2	C3	F7	139.190
C3	C2	F6	139.190		C3	C4	F8	130.810
C4	C1	F5	139.190		C4	C3	F7	130.810

Electronic energy levels

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

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

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.150 0.000 0.000 y 0.000 -44.673 0.000 z 0.000 0.000 -44.325

Traceless   x y z x 4.348 0.000 0.000 y 0.000 -2.435 0.000 z 0.000 0.000 -1.913

Polar 3z2-r2 -3.826 x2-y2 4.522 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	2.840	0.000	0.000
y	0.000	4.998	0.000
z	0.000	0.000	6.887

<r²> (average value of r²) Ų

<r2>	244.075
(<r2>)1/2	15.623