CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-347.269588
Energy at 298.15K	-347.277526
HF Energy	-347.269588
Nuclear repulsion energy	396.976411

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3281	3127	0.00
2	A₁	3252	3100	0.00
3	A₁	1615	1540	0.00
4	A₁	1414	1348	0.00
5	A₁	1117	1065	0.00
6	A₁	1029	981	0.00
7	A₁	878	837	0.00
8	A₁	443	422	0.00
9	A₂	952	907	0.00
10	A₂	730	696	0.00
11	A₂	527	503	0.00
12	B₁	957	912	0.00
13	B₁	781	745	0.00
14	B₁	625	596	0.00
15	B₁	219	209	0.00
16	B₂	3279	3125	12.93
17	B₂	3252	3099	17.33
18	B₂	1597	1522	8.72
19	B₂	1419	1352	0.57
20	B₂	1221	1164	6.85
21	B₂	1071	1021	10.95
22	B₂	1008	961	19.96
23	B₂	833	794	8.19
24	E	3275	3122	10.72
24	E	3275	3122	10.72
25	E	3240	3088	6.08
25	E	3240	3088	6.08
26	E	1677	1598	0.19
26	E	1677	1598	0.19
27	E	1315	1253	0.90
27	E	1315	1253	0.90
28	E	1168	1113	0.24
28	E	1168	1113	0.24
29	E	1102	1050	10.15
29	E	1102	1050	10.15
30	E	958	913	0.01
30	E	958	913	0.01
31	E	816	778	2.52
31	E	816	778	2.52
32	E	769	732	69.59
32	E	769	732	69.59
33	E	519	495	1.77
33	E	519	495	1.77
34	E	107	102	0.88
34	E	107	102	0.88

Unscaled Zero Point Vibrational Energy (zpe) 30695.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 29255.6 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/6-31G**

A	B	C
0.14142	0.04435	0.04435

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

Geometric Data calculated at PBE1PBE/6-31G**

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	0.951
C3	0.000	-1.177	0.951
C4	1.177	0.000	-0.951
C5	-1.177	0.000	-0.951
C6	0.000	0.733	2.220
C7	0.000	-0.733	2.220
C8	0.733	0.000	-2.220
C9	-0.733	0.000	-2.220
H10	0.000	2.203	0.605
H11	0.000	-2.203	0.605
H12	2.203	0.000	-0.605
H13	-2.203	0.000	-0.605
H14	0.000	1.350	3.113
H15	0.000	-1.350	3.113
H16	1.350	0.000	-3.113
H17	-1.350	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		1.5130	1.5130	1.5130	1.5130	2.3380	2.3380	2.3380	2.3380	2.2851	2.2851	2.2851	2.2851	3.3931	3.3931	3.3931	3.3931
C2	1.5130		2.3532	2.5275	2.5275	1.3439	2.2931	3.4611	3.4611	1.0836	3.3977	2.9432	2.9432	2.1686	3.3254	4.4413	4.4413
C3	1.5130	2.3532		2.5275	2.5275	2.2931	1.3439	3.4611	3.4611	3.3977	1.0836	2.9432	2.9432	3.3254	2.1686	4.4413	4.4413
C4	1.5130	2.5275	2.5275		2.3532	3.4611	3.4611	1.3439	2.2931	2.9432	2.9432	1.0836	3.3977	4.4413	4.4413	2.1686	3.3254
C5	1.5130	2.5275	2.5275	2.3532		3.4611	3.4611	2.2931	1.3439	2.9432	2.9432	3.3977	1.0836	4.4413	4.4413	3.3254	2.1686
C6	2.3380	1.3439	2.2931	3.4611	3.4611		1.4669	4.5595	4.5595	2.1836	3.3515	3.6572	3.6572	1.0853	2.2671	5.5498	5.5498
C7	2.3380	2.2931	1.3439	3.4611	3.4611	1.4669		4.5595	4.5595	3.3515	2.1836	3.6572	3.6572	2.2671	1.0853	5.5498	5.5498
C8	2.3380	3.4611	3.4611	1.3439	2.2931	4.5595	4.5595		1.4669	3.6572	3.6572	2.1836	3.3515	5.5498	5.5498	1.0853	2.2671
C9	2.3380	3.4611	3.4611	2.2931	1.3439	4.5595	4.5595	1.4669		3.6572	3.6572	3.3515	2.1836	5.5498	5.5498	2.2671	1.0853
H10	2.2851	1.0836	3.3977	2.9432	2.9432	2.1836	3.3515	3.6572	3.6572		4.4069	3.3430	3.3430	2.6488	4.3494	4.5280	4.5280
H11	2.2851	3.3977	1.0836	2.9432	2.9432	3.3515	2.1836	3.6572	3.6572	4.4069		3.3430	3.3430	4.3494	2.6488	4.5280	4.5280
H12	2.2851	2.9432	2.9432	1.0836	3.3977	3.6572	3.6572	2.1836	3.3515	3.3430	3.3430		4.4069	4.5280	4.5280	2.6488	4.3494
H13	2.2851	2.9432	2.9432	3.3977	1.0836	3.6572	3.6572	3.3515	2.1836	3.3430	3.3430	4.4069		4.5280	4.5280	4.3494	2.6488
H14	3.3931	2.1686	3.3254	4.4413	4.4413	1.0853	2.2671	5.5498	5.5498	2.6488	4.3494	4.5280	4.5280		2.7007	6.5120	6.5120
H15	3.3931	3.3254	2.1686	4.4413	4.4413	2.2671	1.0853	5.5498	5.5498	4.3494	2.6488	4.5280	4.5280	2.7007		6.5120	6.5120
H16	3.3931	4.4413	4.4413	2.1686	3.3254	5.5498	5.5498	1.0853	2.2671	4.5280	4.5280	2.6488	4.3494	6.5120	6.5120		2.7007
H17	3.3931	4.4413	4.4413	3.3254	2.1686	5.5498	5.5498	2.2671	1.0853	4.5280	4.5280	4.3494	2.6488	6.5120	6.5120	2.7007

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	109.700	C1	C2	H10	122.426
C1	C3	C7	109.700	C1	C3	H11	122.426
C1	C4	C8	109.700	C1	C4	H12	122.426
C1	C5	C9	109.700	C1	C5	H13	122.426
C2	C1	C3	102.092	C2	C1	C4	113.282
C2	C1	C5	113.282	C2	C6	C7	109.253
C2	C6	H14	126.106	C3	C1	C4	113.282
C3	C1	C5	113.282	C3	C7	C6	109.253
C3	C7	H15	126.106	C4	C1	C5	102.092
C4	C8	C9	109.253	C4	C8	H16	126.106
C5	C9	C8	109.253	C5	C9	H17	126.106
C6	C2	H10	127.874	C6	C7	H15	124.640
C7	C3	H11	127.874	C7	C6	H14	124.640
C8	C4	H12	127.874	C8	C9	H17	124.640
C9	C5	H13	127.874	C9	C8	H16	124.640

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.198
2	C	-0.123
3	C	-0.123
4	C	-0.123
5	C	-0.123
6	C	-0.176
7	C	-0.176
8	C	-0.176
9	C	-0.176
10	H	0.179
11	H	0.179
12	H	0.179
13	H	0.179
14	H	0.170
15	H	0.170
16	H	0.170
17	H	0.170

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.408	0.000	0.000
y	0.000	-51.408	0.000
z	0.000	0.000	-46.610

Traceless
	x	y	z
x	-2.399	0.000	0.000
y	0.000	-2.399	0.000
z	0.000	0.000	4.798

Polar
3z²-r²	9.596
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	9.349	0.000	0.000
y	0.000	9.349	0.000
z	0.000	0.000	18.001

<r²> (average value of r²) Å²

<r²>	284.181
(<r²>)^1/2	16.858

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

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

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/6-31G**

States and conformations

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