All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-551.606226
Energy at 298.15K
HF Energy	-551.606226
Nuclear repulsion energy	355.427173

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-pVTZ

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

A	B	C
0.07384	0.07384	0.03692

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

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		1.4304	2.0230	1.4304	1.3042	2.5270	3.3272	2.5270
C2	1.4304		1.4304	2.0230	2.5270	1.3042	2.5270	3.3272
C3	2.0230	1.4304		1.4304	3.3272	2.5270	1.3042	2.5270
C4	1.4304	2.0230	1.4304		2.5270	3.3272	2.5270	1.3042
F5	1.3042	2.5270	3.3272	2.5270		3.2749	4.6314	3.2749
F6	2.5270	1.3042	2.5270	3.3272	3.2749		3.2749	4.6314
F7	3.3272	2.5270	1.3042	2.5270	4.6314	3.2749		3.2749
F8	2.5270	3.3272	2.5270	1.3042	3.2749	4.6314	3.2749

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-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.123
2	C	0.385
3	C	0.123
4	C	0.385
5	F	-0.320
6	F	-0.188
7	F	-0.320
8	F	-0.188

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 -38.155 0.000 0.000 y 0.000 -48.976 0.000 z 0.000 0.000 -40.799

Traceless   x y z x 6.733 0.000 0.000 y 0.000 -9.499 0.000 z 0.000 0.000 2.766

Polar 3z2-r2 5.532 x2-y2 10.821 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	8.741	0.000	0.000
y	0.000	8.374	0.000
z	0.000	0.000	5.097

<r²> (average value of r²) Ų

<r2>	244.240
(<r2>)1/2	15.628

Energy calculated at mPW1PW91/aug-cc-pVTZ

	hartrees
Energy at 0K	-551.686010
Energy at 298.15K	-551.686133
HF Energy	-551.686010
Nuclear repulsion energy	357.048176

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-pVTZ

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	1858	1780	0.00
2	Ag	1237	1185	0.00
3	Ag	743	711	0.00
4	Ag	348	333	0.00
5	Ag	204	196	0.00
6	Au	1331	1275	579.98
7	Au	947	908	51.58
8	Au	643	616	79.91
9	Au	252	241	0.11
10	Au	154	148	0.11
11	Bg	1356	1299	0.00
12	Bg	781	748	0.00
13	Bg	498	477	0.00
14	Bg	366	351	0.00
15	Bu	1823	1746	275.63
16	Bu	1012	969	208.84
17	Bu	318	305	4.54
18	Bu	180	172	3.65

Unscaled Zero Point Vibrational Energy (zpe) 7024.8 cm^-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 6730.4 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-pVTZ

A	B	C
0.07952	0.07058	0.03765

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

Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.129	0.760	0.663
C2	-0.129	-0.760	0.663
C3	-0.129	-0.760	-0.663
C4	0.129	0.760	-0.663
F5	-0.129	1.659	1.579
F6	0.129	-1.659	1.579
F7	0.129	-1.659	-1.579
F8	-0.129	1.659	-1.579

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5411	2.0334	1.3265	1.3088	2.5857	3.2975	2.4292
C2	1.5411		1.3265	2.0334	2.5857	1.3088	2.4292	3.2975
C3	2.0334	1.3265		1.5411	3.2975	2.4292	1.3088	2.5857
C4	1.3265	2.0334	1.5411		2.4292	3.2975	2.5857	1.3088
F5	1.3088	2.5857	3.2975	2.4292		3.3273	4.5867	3.1571
F6	2.5857	1.3088	2.4292	3.2975	3.3273		3.1571	4.5867
F7	3.2975	2.4292	1.3088	2.5857	4.5867	3.1571		3.3273
F8	2.4292	3.2975	2.5857	1.3088	3.1571	4.5867	3.3273

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.083
C1	C4	C3	90.000		C1	C4	F8	134.373
C2	C1	C4	90.000		C2	C1	F5	130.083
C2	C3	C4	90.000		C2	C3	F7	134.373
C3	C2	F6	134.373		C3	C4	F8	130.083
C4	C1	F5	134.373		C4	C3	F7	130.083

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.295
2	C	0.295
3	C	0.295
4	C	0.295
5	F	-0.295
6	F	-0.295
7	F	-0.295
8	F	-0.295

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.927 -0.016 0.000 y -0.016 -44.152 0.000 z 0.000 0.000 -43.475

Traceless   x y z x 2.886 -0.016 0.000 y -0.016 -1.951 0.000 z 0.000 0.000 -0.936

Polar 3z2-r2 -1.872 x2-y2 3.225 xy -0.016 xz 0.000 yz 0.000

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

	x	y	z
x	5.064	0.178	0.000
y	0.178	7.547	0.000
z	0.000	0.000	8.681

<r²> (average value of r²) Ų

<r2>	240.916
(<r2>)1/2	15.521