CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-346.812915
Energy at 298.15K	-346.820737
HF Energy	-345.444900
Nuclear repulsion energy	396.452664

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3090	0.00
2	A₁	3239	3067	0.00
3	A₁	1552	1470	0.00
4	A₁	1403	1329	0.00
5	A₁	1110	1051	0.00
6	A₁	1027	973	0.00
7	A₁	879	832	0.00
8	A₁	445	422	0.00
9	A₂	888	841	0.00
10	A₂	687	651	0.00
11	A₂	519	491	0.00
12	B₁	897	850	0.00
13	B₁	739	700	0.00
14	B₁	621	588	0.00
15	B₁	222	210	0.00
16	B₂	3261	3089	19.46
17	B₂	3238	3067	8.48
18	B₂	1538	1457	7.25
19	B₂	1410	1335	0.17
20	B₂	1220	1155	10.17
21	B₂	1072	1015	12.07
22	B₂	1008	954	20.32
23	B₂	832	788	6.89
24	E	3256	3084	11.27
24	E	3256	3084	11.27
25	E	3229	3058	3.47
25	E	3229	3058	3.47
26	E	1611	1526	0.32
26	E	1611	1526	0.32
27	E	1307	1238	1.20
27	E	1307	1238	1.20
28	E	1165	1103	0.09
28	E	1165	1103	0.09
29	E	1092	1035	11.21
29	E	1092	1035	11.21
30	E	910	862	0.11
30	E	910	862	0.11
31	E	821	777	1.93
31	E	821	777	1.93
32	E	746	707	95.77
32	E	746	707	95.77
33	E	515	488	2.79
33	E	515	488	2.79
34	E	104	99	0.93
34	E	104	99	0.93

Unscaled Zero Point Vibrational Energy (zpe) 30290.3 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 28687.9 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/6-311G*

A	B	C
0.14083	0.04435	0.04435

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

Geometric Data calculated at MP2=FULL/6-311G*

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	0.943
C3	0.000	-1.179	0.943
C4	1.179	0.000	-0.943
C5	-1.179	0.000	-0.943
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	2.206	0.595
H11	0.000	-2.206	0.595
H12	2.206	0.000	-0.595
H13	-2.206	0.000	-0.595
H14	0.000	1.357	3.112
H15	0.000	-1.357	3.112
H16	1.357	0.000	-3.112
H17	-1.357	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		1.5096	1.5096	1.5096	1.5096	2.3411	2.3411	2.3411	2.3411	2.2851	2.2851	2.2851	2.2851	3.3948	3.3948	3.3948	3.3948
C2	1.5096		2.3580	2.5171	2.5171	1.3546	2.3025	3.4570	3.4570	1.0845	3.4030	2.9365	2.9365	2.1763	3.3370	4.4353	4.4353
C3	1.5096	2.3580		2.5171	2.5171	2.3025	1.3546	3.4570	3.4570	3.4030	1.0845	2.9365	2.9365	3.3370	2.1763	4.4353	4.4353
C4	1.5096	2.5171	2.5171		2.3580	3.4570	3.4570	1.3546	2.3025	2.9365	2.9365	1.0845	3.4030	4.4353	4.4353	2.1763	3.3370
C5	1.5096	2.5171	2.5171	2.3580		3.4570	3.4570	2.3025	1.3546	2.9365	2.9365	3.4030	1.0845	4.4353	4.4353	3.3370	2.1763
C6	2.3411	1.3546	2.3025	3.4570	3.4570		1.4701	4.5652	4.5652	2.1939	3.3615	3.6534	3.6534	1.0851	2.2732	5.5533	5.5533
C7	2.3411	2.3025	1.3546	3.4570	3.4570	1.4701		4.5652	4.5652	3.3615	2.1939	3.6534	3.6534	2.2732	1.0851	5.5533	5.5533
C8	2.3411	3.4570	3.4570	1.3546	2.3025	4.5652	4.5652		1.4701	3.6534	3.6534	2.1939	3.3615	5.5533	5.5533	1.0851	2.2732
C9	2.3411	3.4570	3.4570	2.3025	1.3546	4.5652	4.5652	1.4701		3.6534	3.6534	3.3615	2.1939	5.5533	5.5533	2.2732	1.0851
H10	2.2851	1.0845	3.4030	2.9365	2.9365	2.1939	3.3615	3.6534	3.6534		4.4124	3.3394	3.3394	2.6561	4.3624	4.5222	4.5222
H11	2.2851	3.4030	1.0845	2.9365	2.9365	3.3615	2.1939	3.6534	3.6534	4.4124		3.3394	3.3394	4.3624	2.6561	4.5222	4.5222
H12	2.2851	2.9365	2.9365	1.0845	3.4030	3.6534	3.6534	2.1939	3.3615	3.3394	3.3394		4.4124	4.5222	4.5222	2.6561	4.3624
H13	2.2851	2.9365	2.9365	3.4030	1.0845	3.6534	3.6534	3.3615	2.1939	3.3394	3.3394	4.4124		4.5222	4.5222	4.3624	2.6561
H14	3.3948	2.1763	3.3370	4.4353	4.4353	1.0851	2.2732	5.5533	5.5533	2.6561	4.3624	4.5222	4.5222		2.7140	6.5128	6.5128
H15	3.3948	3.3370	2.1763	4.4353	4.4353	2.2732	1.0851	5.5533	5.5533	4.3624	2.6561	4.5222	4.5222	2.7140		6.5128	6.5128
H16	3.3948	4.4353	4.4353	2.1763	3.3370	5.5533	5.5533	1.0851	2.2732	4.5222	4.5222	2.6561	4.3624	6.5128	6.5128		2.7140
H17	3.3948	4.4353	4.4353	3.3370	2.1763	5.5533	5.5533	2.2732	1.0851	4.5222	4.5222	4.3624	2.6561	6.5128	6.5128	2.7140

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	109.519	C1	C2	H10	122.651
C1	C3	C7	109.519	C1	C3	H11	122.651
C1	C4	C8	109.519	C1	C4	H12	122.651
C1	C5	C9	109.519	C1	C5	H13	122.651
C2	C1	C3	102.702	C2	C1	C4	112.958
C2	C1	C5	112.958	C2	C6	C7	109.130
C2	C6	H14	125.898	C3	C1	C4	112.958
C3	C1	C5	112.958	C3	C7	C6	109.130
C3	C7	H15	125.898	C4	C1	C5	102.702
C4	C8	C9	109.130	C4	C8	H16	125.898
C5	C9	C8	109.130	C5	C9	H17	125.898
C6	C2	H10	127.830	C6	C7	H15	124.971
C7	C3	H11	127.830	C7	C6	H14	124.971
C8	C4	H12	127.830	C8	C9	H17	124.971
C9	C5	H13	127.830	C9	C8	H16	124.971

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/6-311G*

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/6-311G*

States and conformations

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