CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-347.808081
Energy at 298.15K	-347.816086
HF Energy	-347.808081
Nuclear repulsion energy	396.707082

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3122	0.00
2	A₁	3202	3096	0.00
3	A₁	1574	1521	0.00
4	A₁	1393	1346	0.00
5	A₁	1112	1075	0.00
6	A₁	1000	966	0.00
7	A₁	864	836	0.00
8	A₁	441	426	0.00
9	A₂	957	926	0.00
10	A₂	723	699	0.00
11	A₂	530	513	0.00
12	B₁	963	931	0.00
13	B₁	776	750	0.00
14	B₁	623	602	0.00
15	B₁	221	214	0.00
16	B₂	3228	3120	12.15
17	B₂	3202	3095	17.11
18	B₂	1551	1500	10.08
19	B₂	1392	1345	0.15
20	B₂	1198	1158	5.26
21	B₂	1054	1019	10.43
22	B₂	981	948	20.39
23	B₂	828	801	10.10
24	E	3224	3117	9.97
24	E	3224	3117	9.97
25	E	3191	3085	5.56
25	E	3191	3085	5.56
26	E	1637	1583	0.00
26	E	1637	1583	0.00
27	E	1306	1263	0.65
27	E	1306	1263	0.65
28	E	1144	1106	0.02
28	E	1144	1106	0.02
29	E	1081	1045	12.61
29	E	1081	1045	12.61
30	E	963	931	0.00
30	E	963	931	0.00
31	E	820	793	0.80
31	E	820	793	0.80
32	E	756	731	76.75
32	E	756	731	76.75
33	E	517	499	2.32
33	E	517	499	2.32
34	E	123	119	0.75
34	E	123	119	0.75

Unscaled Zero Point Vibrational Energy (zpe) 30283.9 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 29275.4 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.14128	0.04418	0.04418

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.177	0.959
C3	0.000	-1.177	0.959
C4	1.177	0.000	-0.959
C5	-1.177	0.000	-0.959
C6	0.000	0.735	2.223
C7	0.000	-0.735	2.223
C8	0.735	0.000	-2.223
C9	-0.735	0.000	-2.223
H10	0.000	2.201	0.620
H11	0.000	-2.201	0.620
H12	2.201	0.000	-0.620
H13	-2.201	0.000	-0.620
H14	0.000	1.349	3.112
H15	0.000	-1.349	3.112
H16	1.349	0.000	-3.112
H17	-1.349	0.000	-3.112

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5184	1.5184	1.5184	1.5184	2.3414	2.3414	2.3414	2.3414	2.2872	2.2872	2.2872	2.2872	3.3915	3.3915	3.3915	3.3915
C2	1.5184		2.3548	2.5396	2.5396	1.3397	2.2923	3.4714	3.4714	1.0786	3.3958	2.9539	2.9539	2.1598	3.3193	4.4469	4.4469
C3	1.5184	2.3548		2.5396	2.5396	2.2923	1.3397	3.4714	3.4714	3.3958	1.0786	2.9539	2.9539	3.3193	2.1598	4.4469	4.4469
C4	1.5184	2.5396	2.5396		2.3548	3.4714	3.4714	1.3397	2.2923	2.9539	2.9539	1.0786	3.3958	4.4469	4.4469	2.1598	3.3193
C5	1.5184	2.5396	2.5396	2.3548		3.4714	3.4714	2.2923	1.3397	2.9539	2.9539	3.3958	1.0786	4.4469	4.4469	3.3193	2.1598
C6	2.3414	1.3397	2.2923	3.4714	3.4714		1.4693	4.5661	4.5661	2.1728	3.3452	3.6702	3.6702	1.0802	2.2651	5.5516	5.5516
C7	2.3414	2.2923	1.3397	3.4714	3.4714	1.4693		4.5661	4.5661	3.3452	2.1728	3.6702	3.6702	2.2651	1.0802	5.5516	5.5516
C8	2.3414	3.4714	3.4714	1.3397	2.2923	4.5661	4.5661		1.4693	3.6702	3.6702	2.1728	3.3452	5.5516	5.5516	1.0802	2.2651
C9	2.3414	3.4714	3.4714	2.2923	1.3397	4.5661	4.5661	1.4693		3.6702	3.6702	3.3452	2.1728	5.5516	5.5516	2.2651	1.0802
H10	2.2872	1.0786	3.3958	2.9539	2.9539	2.1728	3.3452	3.6702	3.6702		4.4030	3.3513	3.3513	2.6335	4.3374	4.5380	4.5380
H11	2.2872	3.3958	1.0786	2.9539	2.9539	3.3452	2.1728	3.6702	3.6702	4.4030		3.3513	3.3513	4.3374	2.6335	4.5380	4.5380
H12	2.2872	2.9539	2.9539	1.0786	3.3958	3.6702	3.6702	2.1728	3.3452	3.3513	3.3513		4.4030	4.5380	4.5380	2.6335	4.3374
H13	2.2872	2.9539	2.9539	3.3958	1.0786	3.6702	3.6702	3.3452	2.1728	3.3513	3.3513	4.4030		4.5380	4.5380	4.3374	2.6335
H14	3.3915	2.1598	3.3193	4.4469	4.4469	1.0802	2.2651	5.5516	5.5516	2.6335	4.3374	4.5380	4.5380		2.6977	6.5093	6.5093
H15	3.3915	3.3193	2.1598	4.4469	4.4469	2.2651	1.0802	5.5516	5.5516	4.3374	2.6335	4.5380	4.5380	2.6977		6.5093	6.5093
H16	3.3915	4.4469	4.4469	2.1598	3.3193	5.5516	5.5516	1.0802	2.2651	4.5380	4.5380	2.6335	4.3374	6.5093	6.5093		2.6977
H17	3.3915	4.4469	4.4469	3.3193	2.1598	5.5516	5.5516	2.2651	1.0802	4.5380	4.5380	4.3374	2.6335	6.5093	6.5093	2.6977

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	109.856	C1	C2	H10	122.548
C1	C3	C7	109.856	C1	C3	H11	122.548
C1	C4	C8	109.856	C1	C4	H12	122.548
C1	C5	C9	109.856	C1	C5	H13	122.548
C2	C1	C3	101.689	C2	C1	C4	113.497
C2	C1	C5	113.497	C2	C6	C7	109.300
C2	C6	H14	126.049	C3	C1	C4	113.497
C3	C1	C5	113.497	C3	C7	C6	109.300
C3	C7	H15	126.049	C4	C1	C5	101.689
C4	C8	C9	109.300	C4	C8	H16	126.049
C5	C9	C8	109.300	C5	C9	H17	126.049
C6	C2	H10	127.596	C6	C7	H15	124.652
C7	C3	H11	127.596	C7	C6	H14	124.652
C8	C4	H12	127.596	C8	C9	H17	124.652
C9	C5	H13	127.596	C9	C8	H16	124.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.214
2	C	-0.162
3	C	-0.162
4	C	-0.162
5	C	-0.162
6	C	-0.125
7	C	-0.125
8	C	-0.125
9	C	-0.125
10	H	0.118
11	H	0.118
12	H	0.118
13	H	0.118
14	H	0.116
15	H	0.116
16	H	0.116
17	H	0.116

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.958	0.000	0.000
y	0.000	-52.958	0.000
z	0.000	0.000	-48.076

Traceless
	x	y	z
x	-2.441	0.000	0.000
y	0.000	-2.441	0.000
z	0.000	0.000	4.882

Polar
3z²-r²	9.764
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	11.231	0.000	0.000
y	0.000	11.231	0.000
z	0.000	0.000	19.410

<r²> (average value of r²) Å²

<r²>	285.897
(<r²>)^1/2	16.908

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

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

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