CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2D	¹A₁

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-347.578832
Energy at 298.15K	-347.586735
HF Energy	-347.578832
Nuclear repulsion energy	396.097159

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 B3PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3260	3130	0.00
2	A₁	3232	3103	0.00
3	A₁	1589	1525	0.00
4	A₁	1396	1341	0.00
5	A₁	1108	1064	0.00
6	A₁	1017	976	0.00
7	A₁	869	834	0.00
8	A₁	439	422	0.00
9	A₂	947	909	0.00
10	A₂	723	695	0.00
11	A₂	524	503	0.00
12	B₁	952	914	0.00
13	B₁	776	745	0.00
14	B₁	617	592	0.00
15	B₁	218	209	0.00
16	B₂	3258	3128	12.06
17	B₂	3232	3103	15.30
18	B₂	1569	1506	14.36
19	B₂	1398	1342	0.73
20	B₂	1205	1157	6.66
21	B₂	1061	1018	11.04
22	B₂	997	957	23.29
23	B₂	825	792	9.67
24	E	3255	3125	8.72
24	E	3255	3125	8.72
25	E	3220	3092	5.56
25	E	3220	3092	5.56
26	E	1648	1582	0.14
26	E	1648	1582	0.14
27	E	1300	1248	0.69
27	E	1300	1248	0.69
28	E	1152	1106	0.06
28	E	1152	1106	0.06
29	E	1089	1045	14.40
29	E	1089	1045	14.40
30	E	955	917	0.00
30	E	955	917	0.00
31	E	812	779	1.82
31	E	812	779	1.82
32	E	757	727	93.41
32	E	757	727	93.41
33	E	514	494	2.29
33	E	514	494	2.29
34	E	112	108	0.90
34	E	112	108	0.90

Unscaled Zero Point Vibrational Energy (zpe) 30419.0 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 29205.3 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 B3PW91/6-31+G**

A	B	C
0.14092	0.04411	0.04411

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

Geometric Data calculated at B3PW91/6-31+G**

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.179	0.954
C3	0.000	-1.179	0.954
C4	1.179	0.000	-0.954
C5	-1.179	0.000	-0.954
C6	0.000	0.734	2.226
C7	0.000	-0.734	2.226
C8	0.734	0.000	-2.226
C9	-0.734	0.000	-2.226
H10	0.000	2.207	0.612
H11	0.000	-2.207	0.612
H12	2.207	0.000	-0.612
H13	-2.207	0.000	-0.612
H14	0.000	1.353	3.118
H15	0.000	-1.353	3.118
H16	1.353	0.000	-3.118
H17	-1.353	0.000	-3.118

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5170	1.5170	1.5170	1.5170	2.3444	2.3444	2.3444	2.3444	2.2901	2.2901	2.2901	2.2901	3.3987	3.3987	3.3987	3.3987
C2	1.5170		2.3582	2.5347	2.5347	1.3474	2.2976	3.4709	3.4709	1.0835	3.4033	2.9518	2.9518	2.1705	3.3302	4.4502	4.4502
C3	1.5170	2.3582		2.5347	2.5347	2.2976	1.3474	3.4709	3.4709	3.4033	1.0835	2.9518	2.9518	3.3302	2.1705	4.4502	4.4502
C4	1.5170	2.5347	2.5347		2.3582	3.4709	3.4709	1.3474	2.2976	2.9518	2.9518	1.0835	3.4033	4.4502	4.4502	2.1705	3.3302
C5	1.5170	2.5347	2.5347	2.3582		3.4709	3.4709	2.2976	1.3474	2.9518	2.9518	3.4033	1.0835	4.4502	4.4502	3.3302	2.1705
C6	2.3444	1.3474	2.2976	3.4709	3.4709		1.4687	4.5723	4.5723	2.1853	3.3554	3.6693	3.6693	1.0850	2.2695	5.5616	5.5616
C7	2.3444	2.2976	1.3474	3.4709	3.4709	1.4687		4.5723	4.5723	3.3554	2.1853	3.6693	3.6693	2.2695	1.0850	5.5616	5.5616
C8	2.3444	3.4709	3.4709	1.3474	2.2976	4.5723	4.5723		1.4687	3.6693	3.6693	2.1853	3.3554	5.5616	5.5616	1.0850	2.2695
C9	2.3444	3.4709	3.4709	2.2976	1.3474	4.5723	4.5723	1.4687		3.6693	3.6693	3.3554	2.1853	5.5616	5.5616	2.2695	1.0850
H10	2.2901	1.0835	3.4033	2.9518	2.9518	2.1853	3.3554	3.6693	3.6693		4.4138	3.3522	3.3522	2.6479	4.3534	4.5398	4.5398
H11	2.2901	3.4033	1.0835	2.9518	2.9518	3.3554	2.1853	3.6693	3.6693	4.4138		3.3522	3.3522	4.3534	2.6479	4.5398	4.5398
H12	2.2901	2.9518	2.9518	1.0835	3.4033	3.6693	3.6693	2.1853	3.3554	3.3522	3.3522		4.4138	4.5398	4.5398	2.6479	4.3534
H13	2.2901	2.9518	2.9518	3.4033	1.0835	3.6693	3.6693	3.3554	2.1853	3.3522	3.3522	4.4138		4.5398	4.5398	4.3534	2.6479
H14	3.3987	2.1705	3.3302	4.4502	4.4502	1.0850	2.2695	5.5616	5.5616	2.6479	4.3534	4.5398	4.5398		2.7053	6.5228	6.5228
H15	3.3987	3.3302	2.1705	4.4502	4.4502	2.2695	1.0850	5.5616	5.5616	4.3534	2.6479	4.5398	4.5398	2.7053		6.5228	6.5228
H16	3.3987	4.4502	4.4502	2.1705	3.3302	5.5616	5.5616	1.0850	2.2695	4.5398	4.5398	2.6479	4.3534	6.5228	6.5228		2.7053
H17	3.3987	4.4502	4.4502	3.3302	2.1705	5.5616	5.5616	2.2695	1.0850	4.5398	4.5398	4.3534	2.6479	6.5228	6.5228	2.7053

picture of spiro[4.4]nona-1,3,6,8-tetraene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	109.718	C1	C2	H10	122.564
C1	C3	C7	109.718	C1	C3	H11	122.564
C1	C4	C8	109.718	C1	C4	H12	122.564
C1	C5	C9	109.718	C1	C5	H13	122.564
C2	C1	C3	102.020	C2	C1	C4	113.320
C2	C1	C5	113.320	C2	C6	C7	109.272
C2	C6	H14	125.989	C3	C1	C4	113.320
C3	C1	C5	113.320	C3	C7	C6	109.272
C3	C7	H15	125.989	C4	C1	C5	102.020
C4	C8	C9	109.272	C4	C8	H16	125.989
C5	C9	C8	109.272	C5	C9	H17	125.989
C6	C2	H10	127.718	C6	C7	H15	124.739
C7	C3	H11	127.718	C7	C6	H14	124.739
C8	C4	H12	127.718	C8	C9	H17	124.739
C9	C5	H13	127.718	C9	C8	H16	124.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.658
2	C	-0.367
3	C	-0.367
4	C	-0.367
5	C	-0.367
6	C	-0.106
7	C	-0.106
8	C	-0.106
9	C	-0.106
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.151
15	H	0.151
16	H	0.151
17	H	0.151

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.899	0.000	0.000
y	0.000	-52.899	0.000
z	0.000	0.000	-47.486

Traceless
	x	y	z
x	-2.706	0.000	0.000
y	0.000	-2.706	0.000
z	0.000	0.000	5.413

Polar
3z²-r²	10.826
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.903	0.000	0.000
y	0.000	11.903	0.000
z	0.000	0.000	19.670

<r²> (average value of r²) Å²

<r²>	286.233
(<r²>)^1/2	16.918

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: B3PW91/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (spiro[4.4]nona-1,3,6,8-tetraene)