All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-551.423937
Energy at 298.15K
HF Energy	-551.423937
Nuclear repulsion energy	354.476184

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 B1B95/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B1B95/cc-pVDZ

A	B	C
0.07345	0.07345	0.03672

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.012	0.000
C2	1.012	0.000	0.000
C3	0.000	-1.012	0.000
C4	-1.012	0.000	0.000
F5	0.000	2.322	0.000
F6	2.322	0.000	0.000
F7	0.000	-2.322	0.000
F8	-2.322	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4316	2.0246	1.4316	1.3100	2.5334	3.3346	2.5334
C2	1.4316		1.4316	2.0246	2.5334	1.3100	2.5334	3.3346
C3	2.0246	1.4316		1.4316	3.3346	2.5334	1.3100	2.5334
C4	1.4316	2.0246	1.4316		2.5334	3.3346	2.5334	1.3100
F5	1.3100	2.5334	3.3346	2.5334		3.2843	4.6446	3.2843
F6	2.5334	1.3100	2.5334	3.3346	3.2843		3.2843	4.6446
F7	3.3346	2.5334	1.3100	2.5334	4.6446	3.2843		3.2843
F8	2.5334	3.3346	2.5334	1.3100	3.2843	4.6446	3.2843

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 B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.074
2	C	0.271
3	C	-0.074
4	C	0.271
5	F	-0.137
6	F	-0.060
7	F	-0.137
8	F	-0.060

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 -37.185 0.000 0.000 y 0.000 -47.553 0.000 z 0.000 0.000 -40.266

Traceless   x y z x 6.725 0.000 0.000 y 0.000 -8.827 0.000 z 0.000 0.000 2.103

Polar 3z2-r2 4.206 x2-y2 10.368 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	7.447	0.000	0.000
y	0.000	6.873	0.000
z	0.000	0.000	2.969

<r²> (average value of r²) Ų

<r2>	244.773
(<r2>)1/2	15.645

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-551.501341
Energy at 298.15K	-551.501287
HF Energy	-551.501341
Nuclear repulsion energy	354.329346

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 B1B95/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	1921	1846	0.00
2	Ag	1259	1210	0.00
3	Ag	691	664	0.00
4	Ag	265	255	0.00
5	Ag	151	146	0.00
6	Au	1356	1303	530.19
7	Au	939	902	51.65
8	Au	617	593	37.68
9	Au	233	224	0.05
10	Au	160	154	0.05
11	Bg	1384	1330	0.00
12	Bg	764	734	0.00
13	Bg	496	477	0.00
14	Bg	424	407	0.00
15	Bu	1902	1829	163.22
16	Bu	1001	963	197.73
17	Bu	308	296	5.46
18	Bu	199	191	1.74

Unscaled Zero Point Vibrational Energy (zpe) 7034.1 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 6761.1 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 B1B95/cc-pVDZ

A	B	C
0.07594	0.07107	0.03683

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.088	0.775	0.663
C2	-0.088	-0.775	0.663
C3	-0.088	-0.775	-0.663
C4	0.088	0.775	-0.663
F5	-0.088	1.652	1.623
F6	0.088	-1.652	1.623
F7	0.088	-1.652	-1.623
F8	-0.088	1.652	-1.623

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5591	2.0464	1.3254	1.3127	2.6099	3.3338	2.4548
C2	1.5591		1.3254	2.0464	2.6099	1.3127	2.4548	3.3338
C3	2.0464	1.3254		1.5591	3.3338	2.4548	1.3127	2.6099
C4	1.3254	2.0464	1.5591		2.4548	3.3338	2.6099	1.3127
F5	1.3127	2.6099	3.3338	2.4548		3.3089	4.6354	3.2462
F6	2.6099	1.3127	2.4548	3.3338	3.3089		3.2462	4.6354
F7	3.3338	2.4548	1.3127	2.6099	4.6354	3.2462		3.3089
F8	2.4548	3.3338	2.6099	1.3127	3.2462	4.6354	3.3089

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	130.477
C1	C4	C3	90.000		C1	C4	F8	137.021
C2	C1	C4	90.000		C2	C1	F5	130.477
C2	C3	C4	90.000		C2	C3	F7	137.021
C3	C2	F6	137.021		C3	C4	F8	130.477
C4	C1	F5	137.021		C4	C3	F7	130.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.110
2	C	0.110
3	C	0.110
4	C	0.110
5	F	-0.110
6	F	-0.110
7	F	-0.110
8	F	-0.110

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -39.925 -0.080 0.000 y -0.080 -42.775 0.000 z 0.000 0.000 -42.395

Traceless   x y z x 2.660 -0.080 0.000 y -0.080 -1.615 0.000 z 0.000 0.000 -1.045

Polar 3z2-r2 -2.090 x2-y2 2.850 xy -0.080 xz 0.000 yz 0.000

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

	x	y	z
x	2.922	0.010	0.000
y	0.010	5.683	0.000
z	0.000	0.000	7.345

<r²> (average value of r²) Ų

<r2>	244.553
(<r2>)1/2	15.638