CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-347.591387
Energy at 298.15K	-347.599375
HF Energy	-347.591387
Nuclear repulsion energy	396.467762

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3118	0.00
2	A₁	3242	3089	0.00
3	A₁	1616	1539	0.00
4	A₁	1399	1333	0.00
5	A₁	1107	1054	0.00
6	A₁	1010	962	0.00
7	A₁	872	831	0.00
8	A₁	443	422	0.00
9	A₂	970	924	0.00
10	A₂	731	696	0.00
11	A₂	532	507	0.00
12	B₁	974	928	0.00
13	B₁	785	748	0.00
14	B₁	622	593	0.00
15	B₁	222	211	0.00
16	B₂	3271	3116	10.35
17	B₂	3242	3088	18.15
18	B₂	1599	1523	15.33
19	B₂	1405	1339	0.15
20	B₂	1214	1157	7.02
21	B₂	1059	1009	10.73
22	B₂	990	943	20.77
23	B₂	830	791	9.45
24	E	3268	3113	10.02
24	E	3268	3113	10.02
25	E	3231	3078	5.79
25	E	3231	3078	5.79
26	E	1675	1595	0.18
26	E	1675	1595	0.18
27	E	1305	1243	0.34
27	E	1305	1243	0.34
28	E	1163	1107	0.76
28	E	1163	1107	0.76
29	E	1094	1042	14.27
29	E	1094	1042	14.27
30	E	973	927	0.10
30	E	973	927	0.10
31	E	815	777	1.06
31	E	815	777	1.06
32	E	763	727	96.33
32	E	763	727	96.33
33	E	518	494	3.13
33	E	518	494	3.13
34	E	110	105	0.84
34	E	110	105	0.84

Unscaled Zero Point Vibrational Energy (zpe) 30617.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 29166.3 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 wB97X-D/cc-pVDZ

A	B	C
0.14092	0.04422	0.04422

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

Geometric Data calculated at wB97X-D/cc-pVDZ

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	0.957
C3	0.000	-1.178	0.957
C4	1.178	0.000	-0.957
C5	-1.178	0.000	-0.957
C6	0.000	0.738	2.226
C7	0.000	-0.738	2.226
C8	0.738	0.000	-2.226
C9	-0.738	0.000	-2.226
H10	0.000	2.206	0.614
H11	0.000	-2.206	0.614
H12	2.206	0.000	-0.614
H13	-2.206	0.000	-0.614
H14	0.000	1.353	3.119
H15	0.000	-1.353	3.119
H16	1.353	0.000	-3.119
H17	-1.353	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		1.5179	1.5179	1.5179	1.5179	2.3452	2.3452	2.3452	2.3452	2.2893	2.2893	2.2893	2.2893	3.3998	3.3998	3.3998	3.3998
C2	1.5179		2.3559	2.5378	2.5378	1.3427	2.2981	3.4735	3.4735	1.0836	3.4009	2.9529	2.9529	2.1687	3.3286	4.4535	4.4535
C3	1.5179	2.3559		2.5378	2.5378	2.2981	1.3427	3.4735	3.4735	3.4009	1.0836	2.9529	2.9529	3.3286	2.1687	4.4535	4.4535
C4	1.5179	2.5378	2.5378		2.3559	3.4735	3.4735	1.3427	2.2981	2.9529	2.9529	1.0836	3.4009	4.4535	4.4535	2.1687	3.3286
C5	1.5179	2.5378	2.5378	2.3559		3.4735	3.4735	2.2981	1.3427	2.9529	2.9529	3.4009	1.0836	4.4535	4.4535	3.3286	2.1687
C6	2.3452	1.3427	2.2981	3.4735	3.4735		1.4765	4.5727	4.5727	2.1801	3.3565	3.6705	3.6705	1.0842	2.2741	5.5627	5.5627
C7	2.3452	2.2981	1.3427	3.4735	3.4735	1.4765		4.5727	4.5727	3.3565	2.1801	3.6705	3.6705	2.2741	1.0842	5.5627	5.5627
C8	2.3452	3.4735	3.4735	1.3427	2.2981	4.5727	4.5727		1.4765	3.6705	3.6705	2.1801	3.3565	5.5627	5.5627	1.0842	2.2741
C9	2.3452	3.4735	3.4735	2.2981	1.3427	4.5727	4.5727	1.4765		3.6705	3.6705	3.3565	2.1801	5.5627	5.5627	2.2741	1.0842
H10	2.2893	1.0836	3.4009	2.9529	2.9529	2.1801	3.3565	3.6705	3.6705		4.4111	3.3518	3.3518	2.6463	4.3522	4.5417	4.5417
H11	2.2893	3.4009	1.0836	2.9529	2.9529	3.3565	2.1801	3.6705	3.6705	4.4111		3.3518	3.3518	4.3522	2.6463	4.5417	4.5417
H12	2.2893	2.9529	2.9529	1.0836	3.4009	3.6705	3.6705	2.1801	3.3565	3.3518	3.3518		4.4111	4.5417	4.5417	2.6463	4.3522
H13	2.2893	2.9529	2.9529	3.4009	1.0836	3.6705	3.6705	3.3565	2.1801	3.3518	3.3518	4.4111		4.5417	4.5417	4.3522	2.6463
H14	3.3998	2.1687	3.3286	4.4535	4.4535	1.0842	2.2741	5.5627	5.5627	2.6463	4.3522	4.5417	4.5417		2.7064	6.5247	6.5247
H15	3.3998	3.3286	2.1687	4.4535	4.4535	2.2741	1.0842	5.5627	5.5627	4.3522	2.6463	4.5417	4.5417	2.7064		6.5247	6.5247
H16	3.3998	4.4535	4.4535	2.1687	3.3286	5.5627	5.5627	1.0842	2.2741	4.5417	4.5417	2.6463	4.3522	6.5247	6.5247		2.7064
H17	3.3998	4.4535	4.4535	3.3286	2.1687	5.5627	5.5627	2.2741	1.0842	4.5417	4.5417	4.3522	2.6463	6.5247	6.5247	2.7064

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	109.985	C1	C2	H10	122.408
C1	C3	C7	109.985	C1	C3	H11	122.408
C1	C4	C8	109.985	C1	C4	H12	122.408
C1	C5	C9	109.985	C1	C5	H13	122.408
C2	C1	C3	101.801	C2	C1	C4	113.437
C2	C1	C5	113.437	C2	C6	C7	109.114
C2	C6	H14	126.331	C3	C1	C4	113.437
C3	C1	C5	113.437	C3	C7	C6	109.114
C3	C7	H15	126.331	C4	C1	C5	101.801
C4	C8	C9	109.114	C4	C8	H16	126.331
C5	C9	C8	109.114	C5	C9	H17	126.331
C6	C2	H10	127.607	C6	C7	H15	124.554
C7	C3	H11	127.607	C7	C6	H14	124.554
C8	C4	H12	127.607	C8	C9	H17	124.554
C9	C5	H13	127.607	C9	C8	H16	124.554

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.257
2	C	-0.294
3	C	-0.294
4	C	-0.294
5	C	-0.294
6	C	-0.090
7	C	-0.090
8	C	-0.090
9	C	-0.090
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.156
15	H	0.156
16	H	0.156
17	H	0.156

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	-53.006	0.000	0.000
y	0.000	-53.006	0.000
z	0.000	0.000	-47.361

Traceless
	x	y	z
x	-2.823	0.000	0.000
y	0.000	-2.823	0.000
z	0.000	0.000	5.645

Polar
3z²-r²	11.290
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	11.809	0.000	0.000
y	0.000	11.809	0.000
z	0.000	0.000	19.347

<r²> (average value of r²) Å²

<r²>	285.719
(<r²>)^1/2	16.903

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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

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