CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-346.614863
Energy at 298.15K	-346.622745
HF Energy	-345.410267
Nuclear repulsion energy	396.297096

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3308	3112	0.00
2	A₁	3284	3089	0.00
3	A₁	1567	1474	0.00
4	A₁	1420	1336	0.00
5	A₁	1123	1056	0.00
6	A₁	1033	972	0.00
7	A₁	881	828	0.00
8	A₁	445	419	0.00
9	A₂	905	851	0.00
10	A₂	702	661	0.00
11	A₂	517	486	0.00
12	B₁	910	856	0.00
13	B₁	749	705	0.00
14	B₁	610	574	0.00
15	B₁	216	203	0.00
16	B₂	3307	3110	18.82
17	B₂	3283	3088	6.93
18	B₂	1553	1461	12.23
19	B₂	1424	1339	1.24
20	B₂	1221	1149	8.92
21	B₂	1081	1017	11.67
22	B₂	1015	955	17.51
23	B₂	833	784	7.44
24	E	3301	3105	10.53
24	E	3301	3105	10.53
25	E	3275	3080	2.90
25	E	3275	3080	2.90
26	E	1624	1527	0.15
26	E	1624	1527	0.15
27	E	1324	1245	0.73
27	E	1324	1245	0.73
28	E	1173	1104	0.08
28	E	1173	1104	0.08
29	E	1102	1036	11.68
29	E	1102	1036	11.68
30	E	927	872	0.01
30	E	927	872	0.01
31	E	822	773	1.90
31	E	822	773	1.90
32	E	752	707	103.08
32	E	752	707	103.08
33	E	512	482	2.46
33	E	512	482	2.46
34	E	115	108	0.86
34	E	115	108	0.86

Unscaled Zero Point Vibrational Energy (zpe) 30618.0 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 28799.3 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 MP2/6-31+G**

A	B	C
0.14095	0.04425	0.04425

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

Geometric Data calculated at MP2/6-31+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	0.945
C3	0.000	-1.179	0.945
C4	1.179	0.000	-0.945
C5	-1.179	0.000	-0.945
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	2.204	0.601
H11	0.000	-2.204	0.601
H12	2.204	0.000	-0.601
H13	-2.204	0.000	-0.601
H14	0.000	1.354	3.112
H15	0.000	-1.354	3.112
H16	1.354	0.000	-3.112
H17	-1.354	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		1.5108	1.5108	1.5108	1.5108	2.3439	2.3439	2.3439	2.3439	2.2849	2.2849	2.2849	2.2849	3.3940	3.3940	3.3940	3.3940
C2	1.5108		2.3584	2.5198	2.5198	1.3565	2.3028	3.4614	3.4614	1.0812	3.4010	2.9392	2.9392	2.1748	3.3341	4.4364	4.4364
C3	1.5108	2.3584		2.5198	2.5198	2.3028	1.3565	3.4614	3.4614	3.4010	1.0812	2.9392	2.9392	3.3341	2.1748	4.4364	4.4364
C4	1.5108	2.5198	2.5198		2.3584	3.4614	3.4614	1.3565	2.3028	2.9392	2.9392	1.0812	3.4010	4.4364	4.4364	2.1748	3.3341
C5	1.5108	2.5198	2.5198	2.3584		3.4614	3.4614	2.3028	1.3565	2.9392	2.9392	3.4010	1.0812	4.4364	4.4364	3.3341	2.1748
C6	2.3439	1.3565	2.3028	3.4614	3.4614		1.4683	4.5713	4.5713	2.1913	3.3578	3.6592	3.6592	1.0816	2.2684	5.5560	5.5560
C7	2.3439	2.3028	1.3565	3.4614	3.4614	1.4683		4.5713	4.5713	3.3578	2.1913	3.6592	3.6592	2.2684	1.0816	5.5560	5.5560
C8	2.3439	3.4614	3.4614	1.3565	2.3028	4.5713	4.5713		1.4683	3.6592	3.6592	2.1913	3.3578	5.5560	5.5560	1.0816	2.2684
C9	2.3439	3.4614	3.4614	2.3028	1.3565	4.5713	4.5713	1.4683		3.6592	3.6592	3.3578	2.1913	5.5560	5.5560	2.2684	1.0816
H10	2.2849	1.0812	3.4010	2.9392	2.9392	2.1913	3.3578	3.6592	3.6592		4.4088	3.3412	3.3412	2.6514	4.3552	4.5257	4.5257
H11	2.2849	3.4010	1.0812	2.9392	2.9392	3.3578	2.1913	3.6592	3.6592	4.4088		3.3412	3.3412	4.3552	2.6514	4.5257	4.5257
H12	2.2849	2.9392	2.9392	1.0812	3.4010	3.6592	3.6592	2.1913	3.3578	3.3412	3.3412		4.4088	4.5257	4.5257	2.6514	4.3552
H13	2.2849	2.9392	2.9392	3.4010	1.0812	3.6592	3.6592	3.3578	2.1913	3.3412	3.3412	4.4088		4.5257	4.5257	4.3552	2.6514
H14	3.3940	2.1748	3.3341	4.4364	4.4364	1.0816	2.2684	5.5560	5.5560	2.6514	4.3552	4.5257	4.5257		2.7078	6.5125	6.5125
H15	3.3940	3.3341	2.1748	4.4364	4.4364	2.2684	1.0816	5.5560	5.5560	4.3552	2.6514	4.5257	4.5257	2.7078		6.5125	6.5125
H16	3.3940	4.4364	4.4364	2.1748	3.3341	5.5560	5.5560	1.0816	2.2684	4.5257	4.5257	2.6514	4.3552	6.5125	6.5125		2.7078
H17	3.3940	4.4364	4.4364	3.3341	2.1748	5.5560	5.5560	2.2684	1.0816	4.5257	4.5257	4.3552	2.6514	6.5125	6.5125	2.7078

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	109.541	C1	C2	H10	122.784
C1	C3	C7	109.541	C1	C3	H11	122.784
C1	C4	C8	109.541	C1	C4	H12	122.784
C1	C5	C9	109.541	C1	C5	H13	122.784
C2	C1	C3	102.612	C2	C1	C4	113.006
C2	C1	C5	113.006	C2	C6	C7	109.153
C2	C6	H14	125.888	C3	C1	C4	113.006
C3	C1	C5	113.006	C3	C7	C6	109.153
C3	C7	H15	125.888	C4	C1	C5	102.612
C4	C8	C9	109.153	C4	C8	H16	125.888
C5	C9	C8	109.153	C5	C9	H17	125.888
C6	C2	H10	127.675	C6	C7	H15	124.959
C7	C3	H11	127.675	C7	C6	H14	124.959
C8	C4	H12	127.675	C8	C9	H17	124.959
C9	C5	H13	127.675	C9	C8	H16	124.959

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

States and conformations

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