All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-551.547334
Energy at 298.15K
HF Energy	-551.547334
Nuclear repulsion energy	352.052557

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 B3LYPultrafine/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYPultrafine/cc-pVDZ

A	B	C
0.07245	0.07245	0.03622

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.019	0.000
C2	1.019	0.000	0.000
C3	0.000	-1.019	0.000
C4	-1.019	0.000	0.000
F5	0.000	2.338	0.000
F6	2.338	0.000	0.000
F7	0.000	-2.338	0.000
F8	-2.338	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4416	2.0387	1.4416	1.3190	2.5508	3.3576	2.5508
C2	1.4416		1.4416	2.0387	2.5508	1.3190	2.5508	3.3576
C3	2.0387	1.4416		1.4416	3.3576	2.5508	1.3190	2.5508
C4	1.4416	2.0387	1.4416		2.5508	3.3576	2.5508	1.3190
F5	1.3190	2.5508	3.3576	2.5508		3.3068	4.6766	3.3068
F6	2.5508	1.3190	2.5508	3.3576	3.3068		3.3068	4.6766
F7	3.3576	2.5508	1.3190	2.5508	4.6766	3.3068		3.3068
F8	2.5508	3.3576	2.5508	1.3190	3.3068	4.6766	3.3068

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 B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.061
2	C	0.246
3	C	-0.061
4	C	0.246
5	F	-0.132
6	F	-0.053
7	F	-0.132
8	F	-0.053

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 -37.365 0.000 0.000 y 0.000 -47.753 0.000 z 0.000 0.000 -40.365

Traceless   x y z x 6.694 0.000 0.000 y 0.000 -8.888 0.000 z 0.000 0.000 2.194

Polar 3z2-r2 4.388 x2-y2 10.388 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>	247.896
(<r2>)1/2	15.745

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-551.623834
Energy at 298.15K	-551.623696
HF Energy	-551.623834
Nuclear repulsion energy	351.885232

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 B3LYPultrafine/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	1868	1812	0.00
2	Ag	1215	1178	0.00
3	Ag	673	652	0.00
4	Ag	260	252	0.00
5	Ag	152	148	0.00
6	Au	1307	1268	509.54
7	Au	912	884	43.74
8	Au	609	591	40.02
9	Au	224	217	0.04
10	Au	159	154	0.07
11	Bg	1355	1314	0.00
12	Bg	754	732	0.00
13	Bg	489	475	0.00
14	Bg	415	403	0.00
15	Bu	1850	1795	158.30
16	Bu	976	947	193.13
17	Bu	303	294	5.20
18	Bu	193	187	1.75

Unscaled Zero Point Vibrational Energy (zpe) 6857.0 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 6651.2 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.07531	0.06971	0.03632

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.090	0.782	0.666
C2	-0.090	-0.782	0.666
C3	-0.090	-0.782	-0.666
C4	0.090	0.782	-0.666
F5	-0.090	1.668	1.630
F6	0.090	-1.668	1.630
F7	0.090	-1.668	-1.630
F8	-0.090	1.668	-1.630

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5736	2.0617	1.3320	1.3218	2.6325	3.3573	2.4675
C2	1.5736		1.3320	2.0617	2.6325	1.3218	2.4675	3.3573
C3	2.0617	1.3320		1.5736	3.3573	2.4675	1.3218	2.6325
C4	1.3320	2.0617	1.5736		2.4675	3.3573	2.6325	1.3218
F5	1.3218	2.6325	3.3573	2.4675		3.3414	4.6676	3.2592
F6	2.6325	1.3218	2.4675	3.3573	3.3414		3.2592	4.6676
F7	3.3573	2.4675	1.3218	2.6325	4.6676	3.2592		3.3414
F8	2.4675	3.3573	2.6325	1.3218	3.2592	4.6676	3.3414

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.593
C1	C4	C3	90.000		C1	C4	F8	136.802
C2	C1	C4	90.000		C2	C1	F5	130.593
C2	C3	C4	90.000		C2	C3	F7	136.802
C3	C2	F6	136.802		C3	C4	F8	130.593
C4	C1	F5	136.802		C4	C3	F7	130.593

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.103
2	C	0.103
3	C	0.103
4	C	0.103
5	F	-0.103
6	F	-0.103
7	F	-0.103
8	F	-0.103

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.045 -0.106 0.000 y -0.106 -42.924 0.000 z 0.000 0.000 -42.605

Traceless   x y z x 2.719 -0.106 0.000 y -0.106 -1.599 0.000 z 0.000 0.000 -1.121

Polar 3z2-r2 -2.241 x2-y2 2.879 xy -0.106 xz 0.000 yz 0.000

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

	x	y	z
x	2.929	0.006	0.000
y	0.006	5.829	0.000
z	0.000	0.000	7.481

<r²> (average value of r²) Ų

<r2>	247.729
(<r2>)1/2	15.739