All results from a given calculation for C₄H₄ (cyclobutadiene)

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.628015
Energy at 298.15K	-154.630984
HF Energy	-154.628015
Nuclear repulsion energy	98.436370

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 B97D3/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	3183	3134	0.00
2	Ag	1580	1556	0.00
3	Ag	1085	1068	0.00
4	Ag	930	915	0.00
5	Au	851	838	0.00
6	Au	519	511	0.00
7	B1g	857	844	0.00
8	B1u	3172	3124	28.03
9	B1u	1579	1555	8.52
10	B1u	1034	1018	0.01
11	B2g	574	565	0.00
12	B2u	3151	3103	20.68
13	B2u	1224	1205	39.21
14	B2u	655	645	7.46
15	B3g	3135	3087	0.00
16	B3g	1156	1138	0.00
17	B3g	853	840	0.00
18	B3u	561	553	132.98

Unscaled Zero Point Vibrational Energy (zpe) 13049.1 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12849.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.56530	0.42326	0.24204

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.669	0.792
C2	0.000	0.669	-0.792
C3	0.000	-0.669	0.792
C4	0.000	-0.669	-0.792
H5	0.000	1.439	1.554
H6	0.000	1.439	-1.554
H7	0.000	-1.439	1.554
H8	0.000	-1.439	-1.554

Atom - Atom Distances (Å)

	C1	C2	C3	C4	H5	H6	H7	H8
C1		1.5834	1.3377	2.0729	1.0838	2.4693	2.2415	3.1539
C2	1.5834		2.0729	1.3377	2.4693	1.0838	3.1539	2.2415
C3	1.3377	2.0729		1.5834	2.2415	3.1539	1.0838	2.4693
C4	2.0729	1.3377	1.5834		3.1539	2.2415	2.4693	1.0838
H5	1.0838	2.4693	2.2415	3.1539		3.1088	2.8779	4.2364
H6	2.4693	1.0838	3.1539	2.2415	3.1088		4.2364	2.8779
H7	2.2415	3.1539	1.0838	2.4693	2.8779	4.2364		3.1088
H8	3.1539	2.2415	2.4693	1.0838	4.2364	2.8779	3.1088

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	90.000		C1	C2	H6	134.723
C1	C3	C4	90.000		C1	C3	H7	135.277
C2	C1	C3	90.000		C2	C1	H5	134.723
C2	C4	C3	90.000		C3	C1	H5	135.277
C4	C2	H6	135.277		C4	C3	H7	134.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.347
2	C	-0.347
3	C	-0.347
4	C	-0.347
5	H	0.347
6	H	0.347
7	H	0.347
8	H	0.347

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 -26.896 0.000 0.000 y 0.000 -21.102 0.000 z 0.000 0.000 -22.637

Traceless   x y z x -5.027 0.000 0.000 y 0.000 3.664 0.000 z 0.000 0.000 1.362

Polar 3z2-r2 2.725 x2-y2 -5.794 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	5.146	0.000	0.000
y	0.000	8.001	0.000
z	0.000	0.000	7.493

<r²> (average value of r²) Ų

<r2>	58.434
(<r2>)1/2	7.644

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-154.524105
Energy at 298.15K
HF Energy	-154.524105
Nuclear repulsion energy	101.628180

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 B97D3/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
0.56530	0.42326	0.24204

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is D_4h

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability