CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-346.662019
Energy at 298.15K	-346.669929
HF Energy	-345.410578
Nuclear repulsion energy	396.781936

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3311	3110	0.00
2	A₁	3287	3087	0.00
3	A₁	1570	1474	0.00
4	A₁	1423	1336	0.00
5	A₁	1125	1057	0.00
6	A₁	1035	972	0.00
7	A₁	882	829	0.00
8	A₁	446	419	0.00
9	A₂	912	857	0.00
10	A₂	709	666	0.00
11	A₂	519	488	0.00
12	B₁	918	862	0.00
13	B₁	756	710	0.00
14	B₁	613	575	0.00
15	B₁	218	205	0.00
16	B₂	3309	3108	18.50
17	B₂	3286	3086	6.88
18	B₂	1556	1462	12.26
19	B₂	1426	1340	1.20
20	B₂	1224	1150	9.17
21	B₂	1084	1018	12.02
22	B₂	1017	955	17.70
23	B₂	835	784	7.38
24	E	3304	3103	10.32
24	E	3304	3103	10.32
25	E	3277	3078	2.92
25	E	3277	3078	2.92
26	E	1627	1528	0.13
26	E	1627	1528	0.13
27	E	1326	1246	0.74
27	E	1326	1246	0.74
28	E	1176	1105	0.08
28	E	1176	1105	0.08
29	E	1104	1037	11.76
29	E	1104	1037	11.76
30	E	934	877	0.01
30	E	934	877	0.01
31	E	823	773	1.85
31	E	823	773	1.85
32	E	756	710	103.10
32	E	756	710	103.10
33	E	514	483	2.34
33	E	514	483	2.34
34	E	114	107	0.85
34	E	114	107	0.85

Unscaled Zero Point Vibrational Energy (zpe) 30684.4 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 28818.8 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 MP2=FULL/6-31+G**

A	B	C
0.14128	0.04437	0.04437

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

Geometric Data calculated at MP2=FULL/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	1.178	0.943
C3	0.000	-1.178	0.943
C4	1.178	0.000	-0.943
C5	-1.178	0.000	-0.943
C6	0.000	0.733	2.223
C7	0.000	-0.733	2.223
C8	0.733	0.000	-2.223
C9	-0.733	0.000	-2.223
H10	0.000	2.202	0.600
H11	0.000	-2.202	0.600
H12	2.202	0.000	-0.600
H13	-2.202	0.000	-0.600
H14	0.000	1.353	3.109
H15	0.000	-1.353	3.109
H16	1.353	0.000	-3.109
H17	-1.353	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		1.5088	1.5088	1.5088	1.5088	2.3408	2.3408	2.3408	2.3408	2.2821	2.2821	2.2821	2.2821	3.3901	3.3901	3.3901	3.3901
C2	1.5088		2.3556	2.5162	2.5162	1.3550	2.3002	3.4566	3.4566	1.0802	3.3971	2.9352	2.9352	2.1726	3.3306	4.4307	4.4307
C3	1.5088	2.3556		2.5162	2.5162	2.3002	1.3550	3.4566	3.4566	3.3971	1.0802	2.9352	2.9352	3.3306	2.1726	4.4307	4.4307
C4	1.5088	2.5162	2.5162		2.3556	3.4566	3.4566	1.3550	2.3002	2.9352	2.9352	1.0802	3.3971	4.4307	4.4307	2.1726	3.3306
C5	1.5088	2.5162	2.5162	2.3556		3.4566	3.4566	2.3002	1.3550	2.9352	2.9352	3.3971	1.0802	4.4307	4.4307	3.3306	2.1726
C6	2.3408	1.3550	2.3002	3.4566	3.4566		1.4668	4.5653	4.5653	2.1891	3.3544	3.6542	3.6542	1.0806	2.2662	5.5491	5.5491
C7	2.3408	2.3002	1.3550	3.4566	3.4566	1.4668		4.5653	4.5653	3.3544	2.1891	3.6542	3.6542	2.2662	1.0806	5.5491	5.5491
C8	2.3408	3.4566	3.4566	1.3550	2.3002	4.5653	4.5653		1.4668	3.6542	3.6542	2.1891	3.3544	5.5491	5.5491	1.0806	2.2662
C9	2.3408	3.4566	3.4566	2.3002	1.3550	4.5653	4.5653	1.4668		3.6542	3.6542	3.3544	2.1891	5.5491	5.5491	2.2662	1.0806
H10	2.2821	1.0802	3.3971	2.9352	2.9352	2.1891	3.3544	3.6542	3.6542		4.4039	3.3369	3.3369	2.6488	4.3509	4.5197	4.5197
H11	2.2821	3.3971	1.0802	2.9352	2.9352	3.3544	2.1891	3.6542	3.6542	4.4039		3.3369	3.3369	4.3509	2.6488	4.5197	4.5197
H12	2.2821	2.9352	2.9352	1.0802	3.3971	3.6542	3.6542	2.1891	3.3544	3.3369	3.3369		4.4039	4.5197	4.5197	2.6488	4.3509
H13	2.2821	2.9352	2.9352	3.3971	1.0802	3.6542	3.6542	3.3544	2.1891	3.3369	3.3369	4.4039		4.5197	4.5197	4.3509	2.6488
H14	3.3901	2.1726	3.3306	4.4307	4.4307	1.0806	2.2662	5.5491	5.5491	2.6488	4.3509	4.5197	4.5197		2.7053	6.5047	6.5047
H15	3.3901	3.3306	2.1726	4.4307	4.4307	2.2662	1.0806	5.5491	5.5491	4.3509	2.6488	4.5197	4.5197	2.7053		6.5047	6.5047
H16	3.3901	4.4307	4.4307	2.1726	3.3306	5.5491	5.5491	1.0806	2.2662	4.5197	4.5197	2.6488	4.3509	6.5047	6.5047		2.7053
H17	3.3901	4.4307	4.4307	3.3306	2.1726	5.5491	5.5491	2.2662	1.0806	4.5197	4.5197	4.3509	2.6488	6.5047	6.5047	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	109.535	C1	C2	H10	122.781
C1	C3	C7	109.535	C1	C3	H11	122.781
C1	C4	C8	109.535	C1	C4	H12	122.781
C1	C5	C9	109.535	C1	C5	H13	122.781
C2	C1	C3	102.637	C2	C1	C4	112.993
C2	C1	C5	112.993	C2	C6	C7	109.147
C2	C6	H14	125.888	C3	C1	C4	112.993
C3	C1	C5	112.993	C3	C7	C6	109.147
C3	C7	H15	125.888	C4	C1	C5	102.637
C4	C8	C9	109.147	C4	C8	H16	125.888
C5	C9	C8	109.147	C5	C9	H17	125.888
C6	C2	H10	127.684	C6	C7	H15	124.965
C7	C3	H11	127.684	C7	C6	H14	124.965
C8	C4	H12	127.684	C8	C9	H17	124.965
C9	C5	H13	127.684	C9	C8	H16	124.965

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=FULL/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: MP2=FULL/6-31+G**

States and conformations

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