CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/TZVP

	hartrees
Energy at 0K	-347.404458
Energy at 298.15K	-347.412455
HF Energy	-347.404458
Nuclear repulsion energy	397.764580

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 HSEh1PBE/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3256	3126	0.00
2	A₁	3228	3099	0.00
3	A₁	1596	1532	0.00
4	A₁	1396	1341	0.00
5	A₁	1109	1065	0.00
6	A₁	1016	976	0.00
7	A₁	878	843	0.00
8	A₁	445	427	0.00
9	A₂	958	920	0.00
10	A₂	730	701	0.00
11	A₂	531	510	0.00
12	B₁	961	923	0.00
13	B₁	781	749	0.00
14	B₁	625	600	0.00
15	B₁	220	212	0.00
16	B₂	3254	3124	9.49
17	B₂	3227	3098	10.44
18	B₂	1574	1512	11.93
19	B₂	1399	1343	0.15
20	B₂	1213	1164	7.26
21	B₂	1062	1020	11.02
22	B₂	996	956	23.83
23	B₂	835	801	9.86
24	E	3250	3121	5.40
24	E	3250	3121	5.40
25	E	3216	3088	4.98
25	E	3216	3088	4.98
26	E	1655	1589	0.00
26	E	1655	1589	0.00
27	E	1304	1252	0.82
27	E	1304	1252	0.82
28	E	1155	1109	0.09
28	E	1155	1109	0.09
29	E	1092	1049	14.17
29	E	1092	1049	14.17
30	E	963	925	0.00
30	E	963	925	0.00
31	E	822	789	1.56
31	E	822	789	1.56
32	E	760	730	87.09
32	E	760	730	87.09
33	E	520	499	2.40
33	E	520	499	2.40
34	E	113	109	0.94
34	E	113	109	0.94

Unscaled Zero Point Vibrational Energy (zpe) 30493.1 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 29276.4 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 HSEh1PBE/TZVP

A	B	C
0.14185	0.04452	0.04452

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

Geometric Data calculated at HSEh1PBE/TZVP

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.175	0.951
C3	0.000	-1.175	0.951
C4	1.175	0.000	-0.951
C5	-1.175	0.000	-0.951
C6	0.000	0.732	2.215
C7	0.000	-0.732	2.215
C8	0.732	0.000	-2.215
C9	-0.732	0.000	-2.215
H10	0.000	2.200	0.608
H11	0.000	-2.200	0.608
H12	2.200	0.000	-0.608
H13	-2.200	0.000	-0.608
H14	0.000	1.349	3.105
H15	0.000	-1.349	3.105
H16	1.349	0.000	-3.105
H17	-1.349	0.000	-3.105

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5113	1.5113	1.5113	1.5113	2.3329	2.3329	2.3329	2.3329	2.2827	2.2827	2.2827	2.2827	3.3851	3.3851	3.3851	3.3851
C2	1.5113		2.3495	2.5251	2.5251	1.3393	2.2881	3.4552	3.4552	1.0810	3.3922	2.9413	2.9413	2.1609	3.3179	4.4324	4.4324
C3	1.5113	2.3495		2.5251	2.5251	2.2881	1.3393	3.4552	3.4552	3.3922	1.0810	2.9413	2.9413	3.3179	2.1609	4.4324	4.4324
C4	1.5113	2.5251	2.5251		2.3495	3.4552	3.4552	1.3393	2.2881	2.9413	2.9413	1.0810	3.3922	4.4324	4.4324	2.1609	3.3179
C5	1.5113	2.5251	2.5251	2.3495		3.4552	3.4552	2.2881	1.3393	2.9413	2.9413	3.3922	1.0810	4.4324	4.4324	3.3179	2.1609
C6	2.3329	1.3393	2.2881	3.4552	3.4552		1.4649	4.5493	4.5493	2.1760	3.3438	3.6535	3.6535	1.0825	2.2637	5.5366	5.5366
C7	2.3329	2.2881	1.3393	3.4552	3.4552	1.4649		4.5493	4.5493	3.3438	2.1760	3.6535	3.6535	2.2637	1.0825	5.5366	5.5366
C8	2.3329	3.4552	3.4552	1.3393	2.2881	4.5493	4.5493		1.4649	3.6535	3.6535	2.1760	3.3438	5.5366	5.5366	1.0825	2.2637
C9	2.3329	3.4552	3.4552	2.2881	1.3393	4.5493	4.5493	1.4649		3.6535	3.6535	3.3438	2.1760	5.5366	5.5366	2.2637	1.0825
H10	2.2827	1.0810	3.3922	2.9413	2.9413	2.1760	3.3438	3.6535	3.6535		4.4002	3.3409	3.3409	2.6374	4.3391	4.5218	4.5218
H11	2.2827	3.3922	1.0810	2.9413	2.9413	3.3438	2.1760	3.6535	3.6535	4.4002		3.3409	3.3409	4.3391	2.6374	4.5218	4.5218
H12	2.2827	2.9413	2.9413	1.0810	3.3922	3.6535	3.6535	2.1760	3.3438	3.3409	3.3409		4.4002	4.5218	4.5218	2.6374	4.3391
H13	2.2827	2.9413	2.9413	3.3922	1.0810	3.6535	3.6535	3.3438	2.1760	3.3409	3.3409	4.4002		4.5218	4.5218	4.3391	2.6374
H14	3.3851	2.1609	3.3179	4.4324	4.4324	1.0825	2.2637	5.5366	5.5366	2.6374	4.3391	4.5218	4.5218		2.6981	6.4958	6.4958
H15	3.3851	3.3179	2.1609	4.4324	4.4324	2.2637	1.0825	5.5366	5.5366	4.3391	2.6374	4.5218	4.5218	2.6981		6.4958	6.4958
H16	3.3851	4.4324	4.4324	2.1609	3.3179	5.5366	5.5366	1.0825	2.2637	4.5218	4.5218	2.6374	4.3391	6.4958	6.4958		2.6981
H17	3.3851	4.4324	4.4324	3.3179	2.1609	5.5366	5.5366	2.2637	1.0825	4.5218	4.5218	4.3391	2.6374	6.4958	6.4958	2.6981

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	109.699	C1	C2	H10	122.547
C1	C3	C7	109.699	C1	C3	H11	122.547
C1	C4	C8	109.699	C1	C4	H12	122.547
C1	C5	C9	109.699	C1	C5	H13	122.547
C2	C1	C3	102.030	C2	C1	C4	113.315
C2	C1	C5	113.315	C2	C6	C7	109.285
C2	C6	H14	125.992	C3	C1	C4	113.315
C3	C1	C5	113.315	C3	C7	C6	109.285
C3	C7	H15	125.992	C4	C1	C5	102.030
C4	C8	C9	109.285	C4	C8	H16	125.992
C5	C9	C8	109.285	C5	C9	H17	125.992
C6	C2	H10	127.754	C6	C7	H15	124.723
C7	C3	H11	127.754	C7	C6	H14	124.723
C8	C4	H12	127.754	C8	C9	H17	124.723
C9	C5	H13	127.754	C9	C8	H16	124.723

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.223
2	C	-0.230
3	C	-0.230
4	C	-0.230
5	C	-0.230
6	C	-0.075
7	C	-0.075
8	C	-0.075
9	C	-0.075
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.126
15	H	0.126
16	H	0.126
17	H	0.126

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.752	0.000	0.000
y	0.000	-52.752	0.000
z	0.000	0.000	-47.448

Traceless
	x	y	z
x	-2.652	0.000	0.000
y	0.000	-2.652	0.000
z	0.000	0.000	5.304

Polar
3z²-r²	10.608
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	11.388	0.000	0.000
y	0.000	11.388	0.000
z	0.000	0.000	19.314

<r²> (average value of r²) Å²

<r²>	283.953
(<r²>)^1/2	16.851

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

using model chemistry: HSEh1PBE/TZVP

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: HSEh1PBE/TZVP

States and conformations

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