CCCBDB calculation results Page

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

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-347.568970
Energy at 298.15K	-347.576733
HF Energy	-347.568970
Nuclear repulsion energy	395.780043

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3141	0.00
2	A₁	3155	3111	0.00
3	A₁	1527	1506	0.00
4	A₁	1358	1339	0.00
5	A₁	1084	1069	0.00
6	A₁	990	976	0.00
7	A₁	858	846	0.00
8	A₁	434	428	0.00
9	A₂	915	902	0.00
10	A₂	690	680	0.00
11	A₂	514	507	0.00
12	B₁	921	908	0.00
13	B₁	742	731	0.00
14	B₁	608	599	0.00
15	B₁	214	211	0.00
16	B₂	3183	3139	13.46
17	B₂	3154	3110	28.58
18	B₂	1503	1482	10.51
19	B₂	1355	1336	1.21
20	B₂	1173	1157	5.91
21	B₂	1032	1017	9.43
22	B₂	965	952	22.58
23	B₂	820	808	10.64
24	E	3180	3136	14.37
24	E	3180	3136	14.37
25	E	3143	3099	7.44
25	E	3143	3099	7.44
26	E	1589	1567	0.02
26	E	1589	1567	0.02
27	E	1269	1251	0.79
27	E	1269	1251	0.79
28	E	1115	1099	0.20
28	E	1115	1099	0.20
29	E	1052	1038	11.80
29	E	1052	1038	11.80
30	E	920	907	0.03
30	E	920	907	0.03
31	E	810	799	1.27
31	E	810	799	1.27
32	E	731	721	72.38
32	E	731	721	72.38
33	E	506	499	2.17
33	E	506	499	2.17
34	E	108	107	0.72
34	E	108	107	0.72

Unscaled Zero Point Vibrational Energy (zpe) 29613.3 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 29198.7 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 B97D3/cc-pVTZ

A	B	C
0.14047	0.04407	0.04407

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

Geometric Data calculated at B97D3/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	1.182	0.955
C3	0.000	-1.182	0.955
C4	1.182	0.000	-0.955
C5	-1.182	0.000	-0.955
C6	0.000	0.735	2.227
C7	0.000	-0.735	2.227
C8	0.735	0.000	-2.227
C9	-0.735	0.000	-2.227
H10	0.000	2.207	0.608
H11	0.000	-2.207	0.608
H12	2.207	0.000	-0.608
H13	-2.207	0.000	-0.608
H14	0.000	1.351	3.120
H15	0.000	-1.351	3.120
H16	1.351	0.000	-3.120
H17	-1.351	0.000	-3.120

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5198	1.5198	1.5198	1.5198	2.3450	2.3450	2.3450	2.3450	2.2893	2.2893	2.2893	2.2893	3.3997	3.3997	3.3997	3.3997
C2	1.5198		2.3645	2.5386	2.5386	1.3480	2.3007	3.4732	3.4732	1.0822	3.4072	2.9516	2.9516	2.1713	3.3318	4.4528	4.4528
C3	1.5198	2.3645		2.5386	2.5386	2.3007	1.3480	3.4732	3.4732	3.4072	1.0822	2.9516	2.9516	3.3318	2.1713	4.4528	4.4528
C4	1.5198	2.5386	2.5386		2.3645	3.4732	3.4732	1.3480	2.3007	2.9516	2.9516	1.0822	3.4072	4.4528	4.4528	2.1713	3.3318
C5	1.5198	2.5386	2.5386	2.3645		3.4732	3.4732	2.3007	1.3480	2.9516	2.9516	3.4072	1.0822	4.4528	4.4528	3.3318	2.1713
C6	2.3450	1.3480	2.3007	3.4732	3.4732		1.4700	4.5734	4.5734	2.1884	3.3583	3.6669	3.6669	1.0846	2.2687	5.5634	5.5634
C7	2.3450	2.3007	1.3480	3.4732	3.4732	1.4700		4.5734	4.5734	3.3583	2.1884	3.6669	3.6669	2.2687	1.0846	5.5634	5.5634
C8	2.3450	3.4732	3.4732	1.3480	2.3007	4.5734	4.5734		1.4700	3.6669	3.6669	2.1884	3.3583	5.5634	5.5634	1.0846	2.2687
C9	2.3450	3.4732	3.4732	2.3007	1.3480	4.5734	4.5734	1.4700		3.6669	3.6669	3.3583	2.1884	5.5634	5.5634	2.2687	1.0846
H10	2.2893	1.0822	3.4072	2.9516	2.9516	2.1884	3.3583	3.6669	3.6669		4.4144	3.3497	3.3497	2.6542	4.3553	4.5377	4.5377
H11	2.2893	3.4072	1.0822	2.9516	2.9516	3.3583	2.1884	3.6669	3.6669	4.4144		3.3497	3.3497	4.3553	2.6542	4.5377	4.5377
H12	2.2893	2.9516	2.9516	1.0822	3.4072	3.6669	3.6669	2.1884	3.3583	3.3497	3.3497		4.4144	4.5377	4.5377	2.6542	4.3553
H13	2.2893	2.9516	2.9516	3.4072	1.0822	3.6669	3.6669	3.3583	2.1884	3.3497	3.3497	4.4144		4.5377	4.5377	4.3553	2.6542
H14	3.3997	2.1713	3.3318	4.4528	4.4528	1.0846	2.2687	5.5634	5.5634	2.6542	4.3553	4.5377	4.5377		2.7011	6.5256	6.5256
H15	3.3997	3.3318	2.1713	4.4528	4.4528	2.2687	1.0846	5.5634	5.5634	4.3553	2.6542	4.5377	4.5377	2.7011		6.5256	6.5256
H16	3.3997	4.4528	4.4528	2.1713	3.3318	5.5634	5.5634	1.0846	2.2687	4.5377	4.5377	2.6542	4.3553	6.5256	6.5256		2.7011
H17	3.3997	4.4528	4.4528	3.3318	2.1713	5.5634	5.5634	2.2687	1.0846	4.5377	4.5377	4.3553	2.6542	6.5256	6.5256	2.7011

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	109.849	C1	C2	H10	122.292
C1	C3	C7	109.849	C1	C3	H11	122.292
C1	C4	C8	109.849	C1	C4	H12	122.292
C1	C5	C9	109.849	C1	C5	H13	122.292
C2	C1	C3	101.869	C2	C1	C4	113.401
C2	C1	C5	113.401	C2	C6	C7	109.217
C2	C6	H14	126.328	C3	C1	C4	113.401
C3	C1	C5	113.401	C3	C7	C6	109.217
C3	C7	H15	126.328	C4	C1	C5	101.869
C4	C8	C9	109.217	C4	C8	H16	126.328
C5	C9	C8	109.217	C5	C9	H17	126.328
C6	C2	H10	127.859	C6	C7	H15	124.455
C7	C3	H11	127.859	C7	C6	H14	124.455
C8	C4	H12	127.859	C8	C9	H17	124.455
C9	C5	H13	127.859	C9	C8	H16	124.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.238
2	C	-0.147
3	C	-0.147
4	C	-0.147
5	C	-0.147
6	C	-0.108
7	C	-0.108
8	C	-0.108
9	C	-0.108
10	H	0.099
11	H	0.099
12	H	0.099
13	H	0.099
14	H	0.097
15	H	0.097
16	H	0.097
17	H	0.097

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.639	0.000	0.000
y	0.000	-52.639	0.000
z	0.000	0.000	-48.087

Traceless
	x	y	z
x	-2.276	0.000	0.000
y	0.000	-2.276	0.000
z	0.000	0.000	4.552

Polar
3z²-r²	9.104
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	11.548	0.000	0.000
y	0.000	11.548	0.000
z	0.000	0.000	20.016

<r²> (average value of r²) Å²

<r²>	286.540
(<r²>)^1/2	16.927

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

using model chemistry: B97D3/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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All results from a given calculation for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: B97D3/cc-pVTZ

States and conformations

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