All results from a given calculation for C₄F₄ (tetrafluorcyclobutadiene)

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-551.594364
Energy at 298.15K
HF Energy	-551.594364
Nuclear repulsion energy	355.857058

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/TZVP

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

A	B	C
0.07402	0.07402	0.03701

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

Geometric Data calculated at B1B95/TZVP

Point Group is D_4h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	1.009	0.000
C2	1.009	0.000	0.000
C3	0.000	-1.009	0.000
C4	-1.009	0.000	0.000
F5	0.000	2.313	0.000
F6	2.313	0.000	0.000
F7	0.000	-2.313	0.000
F8	-2.313	0.000	0.000

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.4268	2.0178	1.4268	1.3043	2.5236	3.3221	2.5236
C2	1.4268		1.4268	2.0178	2.5236	1.3043	2.5236	3.3221
C3	2.0178	1.4268		1.4268	3.3221	2.5236	1.3043	2.5236
C4	1.4268	2.0178	1.4268		2.5236	3.3221	2.5236	1.3043
F5	1.3043	2.5236	3.3221	2.5236		3.2714	4.6264	3.2714
F6	2.5236	1.3043	2.5236	3.3221	3.2714		3.2714	4.6264
F7	3.3221	2.5236	1.3043	2.5236	4.6264	3.2714		3.2714
F8	2.5236	3.3221	2.5236	1.3043	3.2714	4.6264	3.2714

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/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.353
2	C	-0.093
3	C	0.353
4	C	-0.093
5	F	-0.094
6	F	-0.166
7	F	-0.094
8	F	-0.166

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 -49.429 0.000 0.000 y 0.000 -38.516 0.000 z 0.000 0.000 -40.740

Traceless   x y z x -9.801 0.000 0.000 y 0.000 6.568 0.000 z 0.000 0.000 3.233

Polar 3z2-r2 6.466 x2-y2 -10.913 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	7.429	0.000	0.000
y	0.000	7.928	0.000
z	0.000	0.000	4.169

<r²> (average value of r²) Ų

<r2>	243.852
(<r2>)1/2	15.616

Energy calculated at B1B95/TZVP

	hartrees
Energy at 0K	-551.677055
Energy at 298.15K	-551.677160
HF Energy	-551.677055
Nuclear repulsion energy	357.505198

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/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	1872	1792	0.00
2	Ag	1241	1188	0.00
3	Ag	747	715	0.00
4	Ag	348	333	0.00
5	Ag	203	195	0.00
6	Au	1333	1275	602.25
7	Au	949	908	54.57
8	Au	618	591	76.93
9	Au	252	241	0.21
10	Au	151	144	0.02
11	Bg	1354	1296	0.00
12	Bg	781	747	0.00
13	Bg	493	472	0.00
14	Bg	378	362	0.00
15	Bu	1838	1759	267.92
16	Bu	1015	971	224.92
17	Bu	319	305	6.30
18	Bu	179	171	3.42

Unscaled Zero Point Vibrational Energy (zpe) 7035.0 cm^-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 6731.8 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/TZVP

A	B	C
0.07972	0.07081	0.03776

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

Geometric Data calculated at B1B95/TZVP

Point Group is C_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	0.757	0.662
C2	-0.132	-0.757	0.662
C3	-0.132	-0.757	-0.662
C4	0.132	0.757	-0.662
F5	-0.132	1.656	1.576
F6	0.132	-1.656	1.576
F7	0.132	-1.656	-1.576
F8	-0.132	1.656	-1.576

Atom - Atom Distances (Å)

	C1	C2	C3	C4	F5	F6	F7	F8
C1		1.5373	2.0286	1.3237	1.3090	2.5808	3.2915	2.4263
C2	1.5373		1.3237	2.0286	2.5808	1.3090	2.4263	3.2915
C3	2.0286	1.3237		1.5373	3.2915	2.4263	1.3090	2.5808
C4	1.3237	2.0286	1.5373		2.4263	3.2915	2.5808	1.3090
F5	1.3090	2.5808	3.2915	2.4263		3.3223	4.5803	3.1530
F6	2.5808	1.3090	2.4263	3.2915	3.3223		3.1530	4.5803
F7	3.2915	2.4263	1.3090	2.5808	4.5803	3.1530		3.3223
F8	2.4263	3.2915	2.5808	1.3090	3.1530	4.5803	3.3223

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	90.000		C1	C2	F6	129.937
C1	C4	C3	90.000		C1	C4	F8	134.328
C2	C1	C4	90.000		C2	C1	F5	129.937
C2	C3	C4	90.000		C2	C3	F7	134.328
C3	C2	F6	134.328		C3	C4	F8	129.937
C4	C1	F5	134.328		C4	C3	F7	129.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/TZVP Charges (e)

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

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -40.655 0.028 0.000 y 0.028 -44.493 0.000 z 0.000 0.000 -43.955

Traceless   x y z x 3.569 0.028 0.000 y 0.028 -2.188 0.000 z 0.000 0.000 -1.381

Polar 3z2-r2 -2.761 x2-y2 3.838 xy 0.028 xz 0.000 yz 0.000

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

	x	y	z
x	4.009	0.015	0.000
y	0.015	6.474	0.000
z	0.000	0.000	7.974

<r²> (average value of r²) Ų

<r2>	240.385
(<r2>)1/2	15.504