CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-345.664330
Energy at 298.15K	-345.672346
HF Energy	-345.664330
Nuclear repulsion energy	395.565136

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3302	3129	0.00
2	A₁	3269	3098	0.00
3	A₁	1600	1516	0.00
4	A₁	1400	1327	0.00
5	A₁	1141	1082	0.00
6	A₁	985	933	0.00
7	A₁	881	835	0.00
8	A₁	450	427	0.00
9	A₂	1000	948	0.00
10	A₂	759	720	0.00
11	A₂	543	514	0.00
12	B₁	1005	953	0.00
13	B₁	806	764	0.00
14	B₁	640	607	0.00
15	B₁	235	223	0.00
16	B₂	3300	3128	11.45
17	B₂	3269	3098	4.53
18	B₂	1581	1498	9.29
19	B₂	1401	1328	0.55
20	B₂	1234	1170	7.22
21	B₂	1084	1028	18.11
22	B₂	966	915	14.81
23	B₂	858	813	14.42
24	E	3293	3121	4.51
24	E	3293	3121	4.51
25	E	3258	3088	5.14
25	E	3258	3088	5.14
26	E	1662	1575	1.16
26	E	1662	1575	1.16
27	E	1335	1265	1.69
27	E	1335	1265	1.69
28	E	1166	1105	0.12
28	E	1166	1105	0.12
29	E	1099	1041	14.18
29	E	1099	1041	14.18
30	E	1000	948	0.35
30	E	1000	948	0.35
31	E	855	810	0.00
31	E	855	810	0.00
32	E	772	731	100.20
32	E	772	731	100.20
33	E	523	496	3.56
33	E	523	496	3.56
34	E	92	87	1.24
34	E	92	87	1.24

Unscaled Zero Point Vibrational Energy (zpe) 30907.7 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 29294.4 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 wB97X-D/3-21G*

A	B	C
0.13946	0.04410	0.04410

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.187	0.957
C3	0.000	-1.187	0.957
C4	1.187	0.000	-0.957
C5	-1.187	0.000	-0.957
C6	0.000	0.744	2.226
C7	0.000	-0.744	2.226
C8	0.744	0.000	-2.226
C9	-0.744	0.000	-2.226
H10	0.000	2.209	0.609
H11	0.000	-2.209	0.609
H12	2.209	0.000	-0.609
H13	-2.209	0.000	-0.609
H14	0.000	1.352	3.119
H15	0.000	-1.352	3.119
H16	1.352	0.000	-3.119
H17	-1.352	0.000	-3.119

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5246	1.5246	1.5246	1.5246	2.3468	2.3468	2.3468	2.3468	2.2910	2.2910	2.2910	2.2910	3.3992	3.3992	3.3992	3.3992
C2	1.5246		2.3732	2.5459	2.5459	1.3437	2.3098	3.4776	3.4776	1.0800	3.4132	2.9561	2.9561	2.1676	3.3343	4.4553	4.4553
C3	1.5246	2.3732		2.5459	2.5459	2.3098	1.3437	3.4776	3.4776	3.4132	1.0800	2.9561	2.9561	3.3343	2.1676	4.4553	4.4553
C4	1.5246	2.5459	2.5459		2.3732	3.4776	3.4776	1.3437	2.3098	2.9561	2.9561	1.0800	3.4132	4.4553	4.4553	2.1676	3.3343
C5	1.5246	2.5459	2.5459	2.3732		3.4776	3.4776	2.3098	1.3437	2.9561	2.9561	3.4132	1.0800	4.4553	4.4553	3.3343	2.1676
C6	2.3468	1.3437	2.3098	3.4776	3.4776		1.4872	4.5742	4.5742	2.1822	3.3663	3.6695	3.6695	1.0805	2.2783	5.5628	5.5628
C7	2.3468	2.3098	1.3437	3.4776	3.4776	1.4872		4.5742	4.5742	3.3663	2.1822	3.6695	3.6695	2.2783	1.0805	5.5628	5.5628
C8	2.3468	3.4776	3.4776	1.3437	2.3098	4.5742	4.5742		1.4872	3.6695	3.6695	2.1822	3.3663	5.5628	5.5628	1.0805	2.2783
C9	2.3468	3.4776	3.4776	2.3098	1.3437	4.5742	4.5742	1.4872		3.6695	3.6695	3.3663	2.1822	5.5628	5.5628	2.2783	1.0805
H10	2.2910	1.0800	3.4132	2.9561	2.9561	2.1822	3.3663	3.6695	3.6695		4.4175	3.3524	3.3524	2.6520	4.3568	4.5386	4.5386
H11	2.2910	3.4132	1.0800	2.9561	2.9561	3.3663	2.1822	3.6695	3.6695	4.4175		3.3524	3.3524	4.3568	2.6520	4.5386	4.5386
H12	2.2910	2.9561	2.9561	1.0800	3.4132	3.6695	3.6695	2.1822	3.3663	3.3524	3.3524		4.4175	4.5386	4.5386	2.6520	4.3568
H13	2.2910	2.9561	2.9561	3.4132	1.0800	3.6695	3.6695	3.3663	2.1822	3.3524	3.3524	4.4175		4.5386	4.5386	4.3568	2.6520
H14	3.3992	2.1676	3.3343	4.4553	4.4553	1.0805	2.2783	5.5628	5.5628	2.6520	4.3568	4.5386	4.5386		2.7050	6.5237	6.5237
H15	3.3992	3.3343	2.1676	4.4553	4.4553	2.2783	1.0805	5.5628	5.5628	4.3568	2.6520	4.5386	4.5386	2.7050		6.5237	6.5237
H16	3.3992	4.4553	4.4553	2.1676	3.3343	5.5628	5.5628	1.0805	2.2783	4.5386	4.5386	2.6520	4.3568	6.5237	6.5237		2.7050
H17	3.3992	4.4553	4.4553	3.3343	2.1676	5.5628	5.5628	2.2783	1.0805	4.5386	4.5386	4.3568	2.6520	6.5237	6.5237	2.7050

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	109.645	C1	C2	H10	122.267
C1	C3	C7	109.645	C1	C3	H11	122.267
C1	C4	C8	109.645	C1	C4	H12	122.267
C1	C5	C9	109.645	C1	C5	H13	122.267
C2	C1	C3	102.210	C2	C1	C4	113.219
C2	C1	C5	113.219	C2	C6	C7	109.250
C2	C6	H14	126.452	C3	C1	C4	113.219
C3	C1	C5	113.219	C3	C7	C6	109.250
C3	C7	H15	126.452	C4	C1	C5	102.210
C4	C8	C9	109.250	C4	C8	H16	126.452
C5	C9	C8	109.250	C5	C9	H17	126.452
C6	C2	H10	128.088	C6	C7	H15	124.298
C7	C3	H11	128.088	C7	C6	H14	124.298
C8	C4	H12	128.088	C8	C9	H17	124.298
C9	C5	H13	128.088	C9	C8	H16	124.298

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.378
2	C	-0.120
3	C	-0.120
4	C	-0.120
5	C	-0.120
6	C	-0.230
7	C	-0.230
8	C	-0.230
9	C	-0.230
10	H	0.227
11	H	0.227
12	H	0.227
13	H	0.227
14	H	0.217
15	H	0.217
16	H	0.217
17	H	0.217

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	-51.981	0.000	0.000
y	0.000	-51.981	0.000
z	0.000	0.000	-46.583

Traceless
	x	y	z
x	-2.699	0.000	0.000
y	0.000	-2.699	0.000
z	0.000	0.000	5.399

Polar
3z²-r²	10.798
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	8.329	0.000	0.000
y	0.000	8.329	0.000
z	0.000	0.000	16.949

<r²> (average value of r²) Å²

<r²>	285.959
(<r²>)^1/2	16.910

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

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