All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-551.598646
Energy at 298.15K
HF Energy	-551.598646
Nuclear repulsion energy	355.328095

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/TZVP

Rotational Constants (cm^-1) from geometry optimized at mPW1PW91/TZVP

A	B	C
0.07380	0.07380	0.03690

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.011	0.000
C2	1.011	0.000	0.000
C3	0.000	-1.011	0.000
C4	-1.011	0.000	0.000
F5	0.000	2.316	0.000
F6	2.316	0.000	0.000
F7	0.000	-2.316	0.000
F8	-2.316	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4301	2.0225	1.4301	1.3052	2.5276	3.3277	2.5276
C2	1.4301		1.4301	2.0225	2.5276	1.3052	2.5276	3.3277
C3	2.0225	1.4301		1.4301	3.3277	2.5276	1.3052	2.5276
C4	1.4301	2.0225	1.4301		2.5276	3.3277	2.5276	1.3052
F5	1.3052	2.5276	3.3277	2.5276		3.2760	4.6329	3.2760
F6	2.5276	1.3052	2.5276	3.3277	3.2760		3.2760	4.6329
F7	3.3277	2.5276	1.3052	2.5276	4.6329	3.2760		3.2760
F8	2.5276	3.3277	2.5276	1.3052	3.2760	4.6329	3.2760

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/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.354
2	C	-0.107
3	C	0.354
4	C	-0.107
5	F	-0.088
6	F	-0.159
7	F	-0.088
8	F	-0.159

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 -49.410 0.000 0.000 y 0.000 -38.431 0.000 z 0.000 0.000 -40.821

Traceless   x y z x -9.784 0.000 0.000 y 0.000 6.685 0.000 z 0.000 0.000 3.099

Polar 3z2-r2 6.198 x2-y2 -10.979 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	7.436	0.000	0.000
y	0.000	7.945	0.000
z	0.000	0.000	4.195

<r²> (average value of r²) Ų

<r2>	244.506
(<r2>)1/2	15.637

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-551.680700
Energy at 298.15K	-551.680802
HF Energy	-551.680700
Nuclear repulsion energy	356.962878

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/TZVP

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	1864	1778	0.00
2	Ag	1234	1177	0.00
3	Ag	745	710	0.00
4	Ag	348	332	0.00
5	Ag	204	194	0.00
6	Au	1327	1266	599.09
7	Au	947	904	52.37
8	Au	620	591	79.61
9	Au	252	240	0.16
10	Au	151	144	0.03
11	Bg	1355	1293	0.00
12	Bg	783	747	0.00
13	Bg	495	473	0.00
14	Bg	372	355	0.00
15	Bu	1829	1745	266.90
16	Bu	1012	966	221.65
17	Bu	320	305	5.99
18	Bu	179	171	3.29

Unscaled Zero Point Vibrational Energy (zpe) 7018.3 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 6695.5 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 mPW1PW91/TZVP

A	B	C
0.07951	0.07056	0.03764

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	0.759	0.663
C2	-0.132	-0.759	0.663
C3	-0.132	-0.759	-0.663
C4	0.132	0.759	-0.663
F5	-0.132	1.659	1.579
F6	0.132	-1.659	1.579
F7	0.132	-1.659	-1.579
F8	-0.132	1.659	-1.579

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5416	2.0335	1.3262	1.3099	2.5856	3.2973	2.4295
C2	1.5416		1.3262	2.0335	2.5856	1.3099	2.4295	3.2973
C3	2.0335	1.3262		1.5416	3.2973	2.4295	1.3099	2.5856
C4	1.3262	2.0335	1.5416		2.4295	3.2973	2.5856	1.3099
F5	1.3099	2.5856	3.2973	2.4295		3.3278	4.5870	3.1570
F6	2.5856	1.3099	2.4295	3.2973	3.3278		3.1570	4.5870
F7	3.2973	2.4295	1.3099	2.5856	4.5870	3.1570		3.3278
F8	2.4295	3.2973	2.5856	1.3099	3.1570	4.5870	3.3278

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	129.944
C1	C4	C3	90.000		C1	C4	F8	134.333
C2	C1	C4	90.000		C2	C1	F5	129.944
C2	C3	C4	90.000		C2	C3	F7	134.333
C3	C2	F6	134.333		C3	C4	F8	129.944
C4	C1	F5	134.333		C4	C3	F7	129.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.130
2	C	0.130
3	C	0.130
4	C	0.130
5	F	-0.130
6	F	-0.130
7	F	-0.130
8	F	-0.130

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.745 -0.020 0.000 y -0.020 -44.427 0.000 z 0.000 0.000 -43.902

Traceless   x y z x 3.419 -0.020 0.000 y -0.020 -2.104 0.000 z 0.000 0.000 -1.315

Polar 3z2-r2 -2.631 x2-y2 3.682 xy -0.020 xz 0.000 yz 0.000

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

	x	y	z
x	4.033	0.019	0.000
y	0.019	6.487	0.000
z	0.000	0.000	8.011

<r²> (average value of r²) Ų

<r2>	241.053
(<r2>)1/2	15.526