All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-551.368382
Energy at 298.15K
HF Energy	-551.368382
Nuclear repulsion energy	347.107615

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 B3LYP/6-31G

Rotational Constants (cm^-1) from geometry optimized at B3LYP/6-31G

A	B	C
0.07046	0.07046	0.03523

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.022	0.000
C2	1.022	0.000	0.000
C3	0.000	-1.022	0.000
C4	-1.022	0.000	0.000
F5	0.000	2.374	0.000
F6	2.374	0.000	0.000
F7	0.000	-2.374	0.000
F8	-2.374	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4447	2.0432	1.4447	1.3527	2.5848	3.3959	2.5848
C2	1.4447		1.4447	2.0432	2.5848	1.3527	2.5848	3.3959
C3	2.0432	1.4447		1.4447	3.3959	2.5848	1.3527	2.5848
C4	1.4447	2.0432	1.4447		2.5848	3.3959	2.5848	1.3527
F5	1.3527	2.5848	3.3959	2.5848		3.3578	4.7486	3.3578
F6	2.5848	1.3527	2.5848	3.3959	3.3578		3.3578	4.7486
F7	3.3959	2.5848	1.3527	2.5848	4.7486	3.3578		3.3578
F8	2.5848	3.3959	2.5848	1.3527	3.3578	4.7486	3.3578

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 B3LYP/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.400
2	C	0.105
3	C	0.400
4	C	0.105
5	F	-0.217
6	F	-0.288
7	F	-0.217
8	F	-0.288

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 -50.537 0.000 0.000 y 0.000 -39.903 0.000 z 0.000 0.000 -40.364

Traceless   x y z x -10.404 0.000 0.000 y 0.000 5.548 0.000 z 0.000 0.000 4.856

Polar 3z2-r2 9.712 x2-y2 -10.635 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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Ų

<r2>	255.223
(<r2>)1/2	15.976

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-551.448742
Energy at 298.15K	-551.448401
HF Energy	-551.448742
Nuclear repulsion energy	346.603133

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 B3LYP/6-31G

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	1866	1795	0.00
2	Ag	1204	1158	0.00
3	Ag	630	606	0.00
4	Ag	236	227	0.00
5	Ag	143	137	0.00
6	Au	1274	1226	327.60
7	Au	872	839	30.06
8	Au	567	546	24.61
9	Au	210	202	0.42
10	Au	154	148	0.04
11	Bg	1346	1295	0.00
12	Bg	732	704	0.00
13	Bg	478	460	0.00
14	Bg	423	407	0.00
15	Bu	1845	1775	82.46
16	Bu	945	909	146.82
17	Bu	287	276	8.33
18	Bu	189	182	2.22

Unscaled Zero Point Vibrational Energy (zpe) 6699.9 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 6445.3 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 B3LYP/6-31G

A	B	C
0.07312	0.06751	0.03518

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

Geometric Data calculated at B3LYP/6-31G

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.078	0.788	0.666
C2	-0.078	-0.788	0.666
C3	-0.078	-0.788	-0.666
C4	0.078	0.788	-0.666
F5	-0.078	1.698	1.657
F6	0.078	-1.698	1.657
F7	0.078	-1.698	-1.657
F8	-0.078	1.698	-1.657

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5839	2.0694	1.3318	1.3547	2.6766	3.4027	2.4999
C2	1.5839		1.3318	2.0694	2.6766	1.3547	2.4999	3.4027
C3	2.0694	1.3318		1.5839	3.4027	2.4999	1.3547	2.6766
C4	1.3318	2.0694	1.5839		2.4999	3.4027	2.6766	1.3547
F5	1.3547	2.6766	3.4027	2.4999		3.3998	4.7481	3.3145
F6	2.6766	1.3547	2.4999	3.4027	3.3998		3.3145	4.7481
F7	3.4027	2.4999	1.3547	2.6766	4.7481	3.3145		3.3998
F8	2.4999	3.4027	2.6766	1.3547	3.3145	4.7481	3.3998

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	131.081
C1	C4	C3	90.000		C1	C4	F8	137.038
C2	C1	C4	90.000		C2	C1	F5	131.081
C2	C3	C4	90.000		C2	C3	F7	137.038
C3	C2	F6	137.038		C3	C4	F8	131.081
C4	C1	F5	137.038		C4	C3	F7	131.081

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.259
2	C	0.259
3	C	0.259
4	C	0.259
5	F	-0.259
6	F	-0.259
7	F	-0.259
8	F	-0.259

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.073 0.100 0.000 y 0.100 -45.250 0.000 z 0.000 0.000 -45.512

Traceless   x y z x 5.307 0.100 0.000 y 0.100 -2.457 0.000 z 0.000 0.000 -2.850

Polar 3z2-r2 -5.701 x2-y2 5.176 xy 0.100 xz 0.000 yz 0.000

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

	x	y	z
x	2.446	-0.089	0.000
y	-0.089	5.546	0.000
z	0.000	0.000	7.510

<r²> (average value of r²) Ų

<r2>	255.835
(<r2>)1/2	15.995