CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-347.294437
Energy at 298.15K	-347.302376
HF Energy	-347.294437
Nuclear repulsion energy	396.695023

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3274	3128	0.00
2	A₁	3247	3102	0.00
3	A₁	1604	1532	0.00
4	A₁	1402	1340	0.00
5	A₁	1110	1060	0.00
6	A₁	1024	978	0.00
7	A₁	876	837	0.00
8	A₁	442	422	0.00
9	A₂	953	911	0.00
10	A₂	728	696	0.00
11	A₂	526	503	0.00
12	B₁	958	915	0.00
13	B₁	782	747	0.00
14	B₁	620	592	0.00
15	B₁	219	209	0.00
16	B₂	3272	3126	11.24
17	B₂	3246	3101	11.38
18	B₂	1585	1514	14.43
19	B₂	1406	1343	0.59
20	B₂	1215	1160	7.39
21	B₂	1066	1018	10.79
22	B₂	1004	959	23.73
23	B₂	829	792	9.03
24	E	3268	3122	6.86
24	E	3268	3122	6.86
25	E	3235	3090	5.10
25	E	3235	3090	5.10
26	E	1661	1587	0.11
26	E	1661	1587	0.11
27	E	1305	1247	0.62
27	E	1305	1247	0.62
28	E	1162	1110	0.28
28	E	1162	1110	0.28
29	E	1095	1046	14.31
29	E	1095	1046	14.31
30	E	961	918	0.00
30	E	961	918	0.00
31	E	815	778	2.29
31	E	815	778	2.29
32	E	762	728	95.98
32	E	762	728	95.98
33	E	517	494	2.47
33	E	517	494	2.47
34	E	111	106	0.93
34	E	111	106	0.93

Unscaled Zero Point Vibrational Energy (zpe) 30584.4 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 29217.3 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 PBE1PBE/6-31+G**

A	B	C
0.14127	0.04428	0.04428

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

Geometric Data calculated at PBE1PBE/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	1.177	0.952
C3	0.000	-1.177	0.952
C4	1.177	0.000	-0.952
C5	-1.177	0.000	-0.952
C6	0.000	0.734	2.222
C7	0.000	-0.734	2.222
C8	0.734	0.000	-2.222
C9	-0.734	0.000	-2.222
H10	0.000	2.205	0.608
H11	0.000	-2.205	0.608
H12	2.205	0.000	-0.608
H13	-2.205	0.000	-0.608
H14	0.000	1.352	3.113
H15	0.000	-1.352	3.113
H16	1.352	0.000	-3.113
H17	-1.352	0.000	-3.113

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5138	1.5138	1.5138	1.5138	2.3403	2.3403	2.3403	2.3403	2.2869	2.2869	2.2869	2.2869	3.3944	3.3944	3.3944	3.3944
C2	1.5138		2.3545	2.5286	2.5286	1.3459	2.2949	3.4637	3.4637	1.0835	3.3994	2.9458	2.9458	2.1689	3.3275	4.4429	4.4429
C3	1.5138	2.3545		2.5286	2.5286	2.2949	1.3459	3.4637	3.4637	3.3994	1.0835	2.9458	2.9458	3.3275	2.1689	4.4429	4.4429
C4	1.5138	2.5286	2.5286		2.3545	3.4637	3.4637	1.3459	2.2949	2.9458	2.9458	1.0835	3.3994	4.4429	4.4429	2.1689	3.3275
C5	1.5138	2.5286	2.5286	2.3545		3.4637	3.4637	2.2949	1.3459	2.9458	2.9458	3.3994	1.0835	4.4429	4.4429	3.3275	2.1689
C6	2.3403	1.3459	2.2949	3.4637	3.4637		1.4674	4.5641	4.5641	2.1842	3.3528	3.6616	3.6616	1.0848	2.2684	5.5531	5.5531
C7	2.3403	2.2949	1.3459	3.4637	3.4637	1.4674		4.5641	4.5641	3.3528	2.1842	3.6616	3.6616	2.2684	1.0848	5.5531	5.5531
C8	2.3403	3.4637	3.4637	1.3459	2.2949	4.5641	4.5641		1.4674	3.6616	3.6616	2.1842	3.3528	5.5531	5.5531	1.0848	2.2684
C9	2.3403	3.4637	3.4637	2.2949	1.3459	4.5641	4.5641	1.4674		3.6616	3.6616	3.3528	2.1842	5.5531	5.5531	2.2684	1.0848
H10	2.2869	1.0835	3.3994	2.9458	2.9458	2.1842	3.3528	3.6616	3.6616		4.4094	3.3464	3.3464	2.6468	4.3510	4.5317	4.5317
H11	2.2869	3.3994	1.0835	2.9458	2.9458	3.3528	2.1842	3.6616	3.6616	4.4094		3.3464	3.3464	4.3510	2.6468	4.5317	4.5317
H12	2.2869	2.9458	2.9458	1.0835	3.3994	3.6616	3.6616	2.1842	3.3528	3.3464	3.3464		4.4094	4.5317	4.5317	2.6468	4.3510
H13	2.2869	2.9458	2.9458	3.3994	1.0835	3.6616	3.6616	3.3528	2.1842	3.3464	3.3464	4.4094		4.5317	4.5317	4.3510	2.6468
H14	3.3944	2.1689	3.3275	4.4429	4.4429	1.0848	2.2684	5.5531	5.5531	2.6468	4.3510	4.5317	4.5317		2.7046	6.5139	6.5139
H15	3.3944	3.3275	2.1689	4.4429	4.4429	2.2684	1.0848	5.5531	5.5531	4.3510	2.6468	4.5317	4.5317	2.7046		6.5139	6.5139
H16	3.3944	4.4429	4.4429	2.1689	3.3275	5.5531	5.5531	1.0848	2.2684	4.5317	4.5317	2.6468	4.3510	6.5139	6.5139		2.7046
H17	3.3944	4.4429	4.4429	3.3275	2.1689	5.5531	5.5531	2.2684	1.0848	4.5317	4.5317	4.3510	2.6468	6.5139	6.5139	2.7046

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	109.706	C1	C2	H10	122.544
C1	C3	C7	109.706	C1	C3	H11	122.544
C1	C4	C8	109.706	C1	C4	H12	122.544
C1	C5	C9	109.706	C1	C5	H13	122.544
C2	C1	C3	102.104	C2	C1	C4	113.276
C2	C1	C5	113.276	C2	C6	C7	109.242
C2	C6	H14	125.992	C3	C1	C4	113.276
C3	C1	C5	113.276	C3	C7	C6	109.242
C3	C7	H15	125.992	C4	C1	C5	102.104
C4	C8	C9	109.242	C4	C8	H16	125.992
C5	C9	C8	109.242	C5	C9	H17	125.992
C6	C2	H10	127.750	C6	C7	H15	124.766
C7	C3	H11	127.750	C7	C6	H14	124.766
C8	C4	H12	127.750	C8	C9	H17	124.766
C9	C5	H13	127.750	C9	C8	H16	124.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.675
2	C	-0.382
3	C	-0.382
4	C	-0.382
5	C	-0.382
6	C	-0.113
7	C	-0.113
8	C	-0.113
9	C	-0.113
10	H	0.166
11	H	0.166
12	H	0.166
13	H	0.166
14	H	0.160
15	H	0.160
16	H	0.160
17	H	0.160

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.087	0.000	0.000
y	0.000	-53.087	0.000
z	0.000	0.000	-47.526

Traceless
	x	y	z
x	-2.781	0.000	0.000
y	0.000	-2.781	0.000
z	0.000	0.000	5.561

Polar
3z²-r²	11.122
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	11.893	0.000	0.000
y	0.000	11.893	0.000
z	0.000	0.000	19.595

<r²> (average value of r²) Å²

<r²>	285.446
(<r²>)^1/2	16.895

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

using model chemistry: PBE1PBE/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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All results from a given calculation for C9H8 (spiro[4.4]nona-1,3,6,8-tetraene)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

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