CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-346.038559
Energy at 298.15K	-346.046228
HF Energy	-345.274268
Nuclear repulsion energy	388.432616

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 MP2/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3122	0.00
2	A₁	3206	3087	0.00
3	A₁	1513	1457	0.00
4	A₁	1378	1327	0.00
5	A₁	1123	1081	0.00
6	A₁	990	954	0.00
7	A₁	850	819	0.00
8	A₁	436	420	0.00
9	A₂	873	841	0.00
10	A₂	660	635	0.00
11	A₂	510	491	0.00
12	B₁	882	850	0.00
13	B₁	713	687	0.00
14	B₁	605	583	0.00
15	B₁	215	207	0.00
16	B₂	3240	3121	38.52
17	B₂	3204	3086	8.46
18	B₂	1502	1447	12.40
19	B₂	1382	1331	0.00
20	B₂	1193	1149	5.62
21	B₂	1076	1037	18.57
22	B₂	979	943	19.02
23	B₂	827	797	11.69
24	E	3226	3107	28.42
24	E	3226	3107	28.42
25	E	3195	3077	0.65
25	E	3195	3077	0.65
26	E	1557	1499	0.18
26	E	1557	1499	0.18
27	E	1306	1258	2.21
27	E	1306	1258	2.21
28	E	1156	1113	0.05
28	E	1156	1113	0.05
29	E	1069	1029	15.89
29	E	1069	1029	15.89
30	E	891	859	0.98
30	E	891	859	0.98
31	E	821	791	0.00
31	E	821	791	0.00
32	E	717	691	115.81
32	E	717	691	115.81
33	E	500	482	7.34
33	E	500	482	7.34
34	E	117	113	1.12
34	E	117	113	1.12

Unscaled Zero Point Vibrational Energy (zpe) 29853.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 28752.2 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 MP2/LANL2DZ

A	B	C
0.13543	0.04241	0.04241

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.204	0.968
C3	0.000	-1.204	0.968
C4	1.204	0.000	-0.968
C5	-1.204	0.000	-0.968
C6	0.000	0.752	2.274
C7	0.000	-0.752	2.274
C8	0.752	0.000	-2.274
C9	-0.752	0.000	-2.274
H10	0.000	2.238	0.618
H11	0.000	-2.238	0.618
H12	2.238	0.000	-0.618
H13	-2.238	0.000	-0.618
H14	0.000	1.376	3.170
H15	0.000	-1.376	3.170
H16	1.376	0.000	-3.170
H17	-1.376	0.000	-3.170

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5445	1.5445	1.5445	1.5445	2.3951	2.3951	2.3951	2.3951	2.3214	2.3214	2.3214	2.3214	3.4559	3.4559	3.4559	3.4559
C2	1.5445		2.4070	2.5779	2.5779	1.3819	2.3514	3.5391	3.5391	1.0919	3.4590	2.9951	2.9951	2.2087	3.3917	4.5240	4.5240
C3	1.5445	2.4070		2.5779	2.5779	2.3514	1.3819	3.5391	3.5391	3.4590	1.0919	2.9951	2.9951	3.3917	2.2087	4.5240	4.5240
C4	1.5445	2.5779	2.5779		2.4070	3.5391	3.5391	1.3819	2.3514	2.9951	2.9951	1.0919	3.4590	4.5240	4.5240	2.2087	3.3917
C5	1.5445	2.5779	2.5779	2.4070		3.5391	3.5391	2.3514	1.3819	2.9951	2.9951	3.4590	1.0919	4.5240	4.5240	3.3917	2.2087
C6	2.3951	1.3819	2.3514	3.5391	3.5391		1.5036	4.6707	4.6707	2.2251	3.4176	3.7330	3.7330	1.0921	2.3090	5.6655	5.6655
C7	2.3951	2.3514	1.3819	3.5391	3.5391	1.5036		4.6707	4.6707	3.4176	2.2251	3.7330	3.7330	2.3090	1.0921	5.6655	5.6655
C8	2.3951	3.5391	3.5391	1.3819	2.3514	4.6707	4.6707		1.5036	3.7330	3.7330	2.2251	3.4176	5.6655	5.6655	1.0921	2.3090
C9	2.3951	3.5391	3.5391	2.3514	1.3819	4.6707	4.6707	1.5036		3.7330	3.7330	3.4176	2.2251	5.6655	5.6655	2.3090	1.0921
H10	2.3214	1.0919	3.4590	2.9951	2.9951	2.2251	3.4176	3.7330	3.7330		4.4754	3.3973	3.3973	2.6937	4.4243	4.6097	4.6097
H11	2.3214	3.4590	1.0919	2.9951	2.9951	3.4176	2.2251	3.7330	3.7330	4.4754		3.3973	3.3973	4.4243	2.6937	4.6097	4.6097
H12	2.3214	2.9951	2.9951	1.0919	3.4590	3.7330	3.7330	2.2251	3.4176	3.3973	3.3973		4.4754	4.6097	4.6097	2.6937	4.4243
H13	2.3214	2.9951	2.9951	3.4590	1.0919	3.7330	3.7330	3.4176	2.2251	3.3973	3.3973	4.4754		4.6097	4.6097	4.4243	2.6937
H14	3.4559	2.2087	3.3917	4.5240	4.5240	1.0921	2.3090	5.6655	5.6655	2.6937	4.4243	4.6097	4.6097		2.7525	6.6321	6.6321
H15	3.4559	3.3917	2.2087	4.5240	4.5240	2.3090	1.0921	5.6655	5.6655	4.4243	2.6937	4.6097	4.6097	2.7525		6.6321	6.6321
H16	3.4559	4.5240	4.5240	2.2087	3.3917	5.6655	5.6655	1.0921	2.3090	4.6097	4.6097	2.6937	4.4243	6.6321	6.6321		2.7525
H17	3.4559	4.5240	4.5240	3.3917	2.2087	5.6655	5.6655	2.3090	1.0921	4.6097	4.6097	4.4243	2.6937	6.6321	6.6321	2.7525

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	109.732	C1	C2	H10	122.479
C1	C3	C7	109.732	C1	C3	H11	122.479
C1	C4	C8	109.732	C1	C4	H12	122.479
C1	C5	C9	109.732	C1	C5	H13	122.479
C2	C1	C3	102.377	C2	C1	C4	113.131
C2	C1	C5	113.131	C2	C6	C7	109.080
C2	C6	H14	126.045	C3	C1	C4	113.131
C3	C1	C5	113.131	C3	C7	C6	109.080
C3	C7	H15	126.045	C4	C1	C5	102.377
C4	C8	C9	109.080	C4	C8	H16	126.045
C5	C9	C8	109.080	C5	C9	H17	126.045
C6	C2	H10	127.789	C6	C7	H15	124.875
C7	C3	H11	127.789	C7	C6	H14	124.875
C8	C4	H12	127.789	C8	C9	H17	124.875
C9	C5	H13	127.789	C9	C8	H16	124.875

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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: MP2/LANL2DZ

States and conformations

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