CCCBDB calculation results Page

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

Energy calculated at B3PW91/TZVP

	hartrees
Energy at 0K	-347.662860
Energy at 298.15K	-347.670825
HF Energy	-347.662860
Nuclear repulsion energy	397.237885

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3129	0.00
2	A₁	3216	3102	0.00
3	A₁	1584	1527	0.00
4	A₁	1391	1342	0.00
5	A₁	1108	1069	0.00
6	A₁	1010	974	0.00
7	A₁	872	841	0.00
8	A₁	442	426	0.00
9	A₂	953	919	0.00
10	A₂	726	700	0.00
11	A₂	529	510	0.00
12	B₁	956	922	0.00
13	B₁	775	748	0.00
14	B₁	622	599	0.00
15	B₁	220	212	0.00
16	B₂	3243	3127	10.11
17	B₂	3216	3101	12.01
18	B₂	1562	1506	12.29
19	B₂	1392	1342	0.21
20	B₂	1205	1162	6.73
21	B₂	1059	1021	11.04
22	B₂	990	955	23.55
23	B₂	830	801	10.38
24	E	3239	3123	6.30
24	E	3239	3123	6.30
25	E	3205	3090	5.10
25	E	3205	3090	5.10
26	E	1644	1585	0.01
26	E	1644	1585	0.01
27	E	1300	1253	0.90
27	E	1300	1253	0.90
28	E	1148	1107	0.00
28	E	1148	1107	0.00
29	E	1086	1048	14.16
29	E	1086	1048	14.16
30	E	958	924	0.00
30	E	958	924	0.00
31	E	819	790	1.27
31	E	819	790	1.27
32	E	756	729	85.88
32	E	756	729	85.88
33	E	517	498	2.28
33	E	517	498	2.28
34	E	114	110	0.93
34	E	114	110	0.93

Unscaled Zero Point Vibrational Energy (zpe) 30356.5 cm^-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 29272.8 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 B3PW91/TZVP

A	B	C
0.14153	0.04438	0.04438

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

Geometric Data calculated at B3PW91/TZVP

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.176	0.953
C3	0.000	-1.176	0.953
C4	1.176	0.000	-0.953
C5	-1.176	0.000	-0.953
C6	0.000	0.733	2.218
C7	0.000	-0.733	2.218
C8	0.733	0.000	-2.218
C9	-0.733	0.000	-2.218
H10	0.000	2.202	0.612
H11	0.000	-2.202	0.612
H12	2.202	0.000	-0.612
H13	-2.202	0.000	-0.612
H14	0.000	1.349	3.109
H15	0.000	-1.349	3.109
H16	1.349	0.000	-3.109
H17	-1.349	0.000	-3.109

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5142	1.5142	1.5142	1.5142	2.3364	2.3364	2.3364	2.3364	2.2856	2.2856	2.2856	2.2856	3.3888	3.3888	3.3888	3.3888
C2	1.5142		2.3528	2.5304	2.5304	1.3406	2.2905	3.4614	3.4614	1.0811	3.3958	2.9468	2.9468	2.1622	3.3204	4.4389	4.4389
C3	1.5142	2.3528		2.5304	2.5304	2.2905	1.3406	3.4614	3.4614	3.3958	1.0811	2.9468	2.9468	3.3204	2.1622	4.4389	4.4389
C4	1.5142	2.5304	2.5304		2.3528	3.4614	3.4614	1.3406	2.2905	2.9468	2.9468	1.0811	3.3958	4.4389	4.4389	2.1622	3.3204
C5	1.5142	2.5304	2.5304	2.3528		3.4614	3.4614	2.2905	1.3406	2.9468	2.9468	3.3958	1.0811	4.4389	4.4389	3.3204	2.1622
C6	2.3364	1.3406	2.2905	3.4614	3.4614		1.4661	4.5564	4.5564	2.1770	3.3461	3.6603	3.6603	1.0827	2.2647	5.5439	5.5439
C7	2.3364	2.2905	1.3406	3.4614	3.4614	1.4661		4.5564	4.5564	3.3461	2.1770	3.6603	3.6603	2.2647	1.0827	5.5439	5.5439
C8	2.3364	3.4614	3.4614	1.3406	2.2905	4.5564	4.5564		1.4661	3.6603	3.6603	2.1770	3.3461	5.5439	5.5439	1.0827	2.2647
C9	2.3364	3.4614	3.4614	2.2905	1.3406	4.5564	4.5564	1.4661		3.6603	3.6603	3.3461	2.1770	5.5439	5.5439	2.2647	1.0827
H10	2.2856	1.0811	3.3958	2.9468	2.9468	2.1770	3.3461	3.6603	3.6603		4.4043	3.3462	3.3462	2.6383	4.3413	4.5291	4.5291
H11	2.2856	3.3958	1.0811	2.9468	2.9468	3.3461	2.1770	3.6603	3.6603	4.4043		3.3462	3.3462	4.3413	2.6383	4.5291	4.5291
H12	2.2856	2.9468	2.9468	1.0811	3.3958	3.6603	3.6603	2.1770	3.3461	3.3462	3.3462		4.4043	4.5291	4.5291	2.6383	4.3413
H13	2.2856	2.9468	2.9468	3.3958	1.0811	3.6603	3.6603	3.3461	2.1770	3.3462	3.3462	4.4043		4.5291	4.5291	4.3413	2.6383
H14	3.3888	2.1622	3.3204	4.4389	4.4389	1.0827	2.2647	5.5439	5.5439	2.6383	4.3413	4.5291	4.5291		2.6989	6.5035	6.5035
H15	3.3888	3.3204	2.1622	4.4389	4.4389	2.2647	1.0827	5.5439	5.5439	4.3413	2.6383	4.5291	4.5291	2.6989		6.5035	6.5035
H16	3.3888	4.4389	4.4389	2.1622	3.3204	5.5439	5.5439	1.0827	2.2647	4.5291	4.5291	2.6383	4.3413	6.5035	6.5035		2.6989
H17	3.3888	4.4389	4.4389	3.3204	2.1622	5.5439	5.5439	2.2647	1.0827	4.5291	4.5291	4.3413	2.6383	6.5035	6.5035	2.6989

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	109.707	C1	C2	H10	122.573
C1	C3	C7	109.707	C1	C3	H11	122.573
C1	C4	C8	109.707	C1	C4	H12	122.573
C1	C5	C9	109.707	C1	C5	H13	122.573
C2	C1	C3	101.961	C2	C1	C4	113.352
C2	C1	C5	113.352	C2	C6	C7	109.312
C2	C6	H14	125.986	C3	C1	C4	113.352
C3	C1	C5	113.352	C3	C7	C6	109.312
C3	C7	H15	125.986	C4	C1	C5	101.961
C4	C8	C9	109.312	C4	C8	H16	125.986
C5	C9	C8	109.312	C5	C9	H17	125.986
C6	C2	H10	127.720	C6	C7	H15	124.701
C7	C3	H11	127.720	C7	C6	H14	124.701
C8	C4	H12	127.720	C8	C9	H17	124.701
C9	C5	H13	127.720	C9	C8	H16	124.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.181
2	C	-0.217
3	C	-0.217
4	C	-0.217
5	C	-0.217
6	C	-0.071
7	C	-0.071
8	C	-0.071
9	C	-0.071
10	H	0.121
11	H	0.121
12	H	0.121
13	H	0.121
14	H	0.121
15	H	0.121
16	H	0.121
17	H	0.121

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.574	0.000	0.000
y	0.000	-52.574	0.000
z	0.000	0.000	-47.366

Traceless
	x	y	z
x	-2.604	0.000	0.000
y	0.000	-2.604	0.000
z	0.000	0.000	5.208

Polar
3z²-r²	10.415
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	11.415	0.000	0.000
y	0.000	11.415	0.000
z	0.000	0.000	19.355

<r²> (average value of r²) Å²

<r²>	284.620
(<r²>)^1/2	16.871

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

using model chemistry: B3PW91/TZVP

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/TZVP

States and conformations

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