All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-551.464215
Energy at 298.15K
HF Energy	-551.464215
Nuclear repulsion energy	353.755281

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/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/aug-cc-pVDZ

A	B	C
0.07315	0.07315	0.03657

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.015	0.000
C2	1.015	0.000	0.000
C3	0.000	-1.015	0.000
C4	-1.015	0.000	0.000
F5	0.000	2.327	0.000
F6	2.327	0.000	0.000
F7	0.000	-2.327	0.000
F8	-2.327	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4353	2.0298	1.4353	1.3121	2.5386	3.3418	2.5386
C2	1.4353		1.4353	2.0298	2.5386	1.3121	2.5386	3.3418
C3	2.0298	1.4353		1.4353	3.3418	2.5386	1.3121	2.5386
C4	1.4353	2.0298	1.4353		2.5386	3.3418	2.5386	1.3121
F5	1.3121	2.5386	3.3418	2.5386		3.2908	4.6539	3.2908
F6	2.5386	1.3121	2.5386	3.3418	3.2908		3.2908	4.6539
F7	3.3418	2.5386	1.3121	2.5386	4.6539	3.2908		3.2908
F8	2.5386	3.3418	2.5386	1.3121	3.2908	4.6539	3.2908

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/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.458
2	C	0.407
3	C	0.458
4	C	0.407
5	F	-0.468
6	F	-0.397
7	F	-0.468
8	F	-0.397

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 -38.412 0.000 0.000 y 0.000 -49.285 0.000 z 0.000 0.000 -41.053

Traceless   x y z x 6.756 0.000 0.000 y 0.000 -9.552 0.000 z 0.000 0.000 2.796

Polar 3z2-r2 5.591 x2-y2 10.872 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	8.707	0.000	0.000
y	0.000	8.359	0.000
z	0.000	0.000	5.010

<r²> (average value of r²) Ų

<r2>	246.453
(<r2>)1/2	15.699

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-551.543779
Energy at 298.15K	-551.543846
HF Energy	-551.543779
Nuclear repulsion energy	355.608399

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/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	1861	1783	0.00
2	Ag	1242	1190	0.00
3	Ag	743	712	0.00
4	Ag	357	342	0.00
5	Ag	205	197	0.00
6	Au	1323	1268	562.21
7	Au	938	899	62.80
8	Au	626	600	83.84
9	Au	251	241	0.11
10	Au	151	145	0.10
11	Bg	1333	1277	0.00
12	Bg	763	731	0.00
13	Bg	491	471	0.00
14	Bg	343	329	0.00
15	Bu	1822	1746	276.80
16	Bu	996	954	212.36
17	Bu	314	301	4.75
18	Bu	176	169	3.68

Unscaled Zero Point Vibrational Energy (zpe) 6967.8 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 6677.3 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/aug-cc-pVDZ

A	B	C
0.07890	0.07011	0.03739

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.135	0.758	0.667
C2	-0.135	-0.758	0.667
C3	-0.135	-0.758	-0.667
C4	0.135	0.758	-0.667
F5	-0.135	1.665	1.584
F6	0.135	-1.665	1.584
F7	0.135	-1.665	-1.584
F8	-0.135	1.665	-1.584

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5402	2.0381	1.3347	1.3170	2.5904	3.3073	2.4419
C2	1.5402		1.3347	2.0381	2.5904	1.3170	2.4419	3.3073
C3	2.0381	1.3347		1.5402	3.3073	2.4419	1.3170	2.5904
C4	1.3347	2.0381	1.5402		2.4419	3.3073	2.5904	1.3170
F5	1.3170	2.5904	3.3073	2.4419		3.3402	4.6035	3.1677
F6	2.5904	1.3170	2.4419	3.3073	3.3402		3.1677	4.6035
F7	3.3073	2.4419	1.3170	2.5904	4.6035	3.1677		3.3402
F8	2.4419	3.3073	2.5904	1.3170	3.1677	4.6035	3.3402

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	129.913
C1	C4	C3	90.000		C1	C4	F8	134.097
C2	C1	C4	90.000		C2	C1	F5	129.913
C2	C3	C4	90.000		C2	C3	F7	134.097
C3	C2	F6	134.097		C3	C4	F8	129.913
C4	C1	F5	134.097		C4	C3	F7	129.913

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.448
2	C	0.448
3	C	0.448
4	C	0.448
5	F	-0.448
6	F	-0.448
7	F	-0.448
8	F	-0.448

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -41.178 0.064 0.000 y 0.064 -44.495 0.000 z 0.000 0.000 -43.769

Traceless   x y z x 2.954 0.064 0.000 y 0.064 -2.022 0.000 z 0.000 0.000 -0.932

Polar 3z2-r2 -1.864 x2-y2 3.317 xy 0.064 xz 0.000 yz 0.000

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

	x	y	z
x	5.007	0.161	0.000
y	0.161	7.567	0.000
z	0.000	0.000	8.722

<r²> (average value of r²) Ų

<r2>	242.598
(<r2>)1/2	15.576