CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-347.334099
Energy at 298.15K	-347.342033
HF Energy	-347.334099
Nuclear repulsion energy	397.475937

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3122	0.00
2	A₁	3228	3094	0.00
3	A₁	1602	1536	0.00
4	A₁	1402	1343	0.00
5	A₁	1109	1063	0.00
6	A₁	1021	979	0.00
7	A₁	879	842	0.00
8	A₁	445	426	0.00
9	A₂	943	904	0.00
10	A₂	721	691	0.00
11	A₂	527	505	0.00
12	B₁	949	909	0.00
13	B₁	772	740	0.00
14	B₁	626	600	0.00
15	B₁	221	212	0.00
16	B₂	3255	3120	14.51
17	B₂	3227	3093	24.57
18	B₂	1583	1517	9.41
19	B₂	1406	1348	0.23
20	B₂	1217	1167	7.06
21	B₂	1064	1020	10.61
22	B₂	1000	958	23.63
23	B₂	834	800	8.46
24	E	3251	3116	13.71
24	E	3251	3116	13.71
25	E	3215	3082	6.34
25	E	3215	3082	6.34
26	E	1662	1593	0.10
26	E	1662	1593	0.10
27	E	1305	1251	0.82
27	E	1305	1251	0.82
28	E	1161	1112	0.26
28	E	1161	1112	0.26
29	E	1094	1049	12.94
29	E	1094	1049	12.94
30	E	952	912	0.00
30	E	952	912	0.00
31	E	821	787	2.13
31	E	821	787	2.13
32	E	759	727	88.47
32	E	759	727	88.47
33	E	520	498	2.66
33	E	520	498	2.66
34	E	109	104	1.03
34	E	109	104	1.03

Unscaled Zero Point Vibrational Energy (zpe) 30491.1 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 29225.7 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/6-311G*

A	B	C
0.14163	0.04448	0.04448

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

Geometric Data calculated at PBE1PBE/6-311G*

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	0.950
C3	0.000	-1.175	0.950
C4	1.175	0.000	-0.950
C5	-1.175	0.000	-0.950
C6	0.000	0.733	2.216
C7	0.000	-0.733	2.216
C8	0.733	0.000	-2.216
C9	-0.733	0.000	-2.216
H10	0.000	2.202	0.605
H11	0.000	-2.202	0.605
H12	2.202	0.000	-0.605
H13	-2.202	0.000	-0.605
H14	0.000	1.352	3.107
H15	0.000	-1.352	3.107
H16	1.352	0.000	-3.107
H17	-1.352	0.000	-3.107

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5114	1.5114	1.5114	1.5114	2.3345	2.3345	2.3345	2.3345	2.2832	2.2832	2.2832	2.2832	3.3883	3.3883	3.3883	3.3883
C2	1.5114		2.3508	2.5247	2.5247	1.3412	2.2905	3.4562	3.4562	1.0826	3.3945	2.9406	2.9406	2.1642	3.3224	4.4350	4.4350
C3	1.5114	2.3508		2.5247	2.5247	2.2905	1.3412	3.4562	3.4562	3.3945	1.0826	2.9406	2.9406	3.3224	2.1642	4.4350	4.4350
C4	1.5114	2.5247	2.5247		2.3508	3.4562	3.4562	1.3412	2.2905	2.9406	2.9406	1.0826	3.3945	4.4350	4.4350	2.1642	3.3224
C5	1.5114	2.5247	2.5247	2.3508		3.4562	3.4562	2.2905	1.3412	2.9406	2.9406	3.3945	1.0826	4.4350	4.4350	3.3224	2.1642
C6	2.3345	1.3412	2.2905	3.4562	3.4562		1.4666	4.5523	4.5523	2.1799	3.3480	3.6531	3.6531	1.0843	2.2672	5.5410	5.5410
C7	2.3345	2.2905	1.3412	3.4562	3.4562	1.4666		4.5523	4.5523	3.3480	2.1799	3.6531	3.6531	2.2672	1.0843	5.5410	5.5410
C8	2.3345	3.4562	3.4562	1.3412	2.2905	4.5523	4.5523		1.4666	3.6531	3.6531	2.1799	3.3480	5.5410	5.5410	1.0843	2.2672
C9	2.3345	3.4562	3.4562	2.2905	1.3412	4.5523	4.5523	1.4666		3.6531	3.6531	3.3480	2.1799	5.5410	5.5410	2.2672	1.0843
H10	2.2832	1.0826	3.3945	2.9406	2.9406	2.1799	3.3480	3.6531	3.6531		4.4031	3.3405	3.3405	2.6424	4.3456	4.5226	4.5226
H11	2.2832	3.3945	1.0826	2.9406	2.9406	3.3480	2.1799	3.6531	3.6531	4.4031		3.3405	3.3405	4.3456	2.6424	4.5226	4.5226
H12	2.2832	2.9406	2.9406	1.0826	3.3945	3.6531	3.6531	2.1799	3.3480	3.3405	3.3405		4.4031	4.5226	4.5226	2.6424	4.3456
H13	2.2832	2.9406	2.9406	3.3945	1.0826	3.6531	3.6531	3.3480	2.1799	3.3405	3.3405	4.4031		4.5226	4.5226	4.3456	2.6424
H14	3.3883	2.1642	3.3224	4.4350	4.4350	1.0843	2.2672	5.5410	5.5410	2.6424	4.3456	4.5226	4.5226		2.7032	6.5015	6.5015
H15	3.3883	3.3224	2.1642	4.4350	4.4350	2.2672	1.0843	5.5410	5.5410	4.3456	2.6424	4.5226	4.5226	2.7032		6.5015	6.5015
H16	3.3883	4.4350	4.4350	2.1642	3.3224	5.5410	5.5410	1.0843	2.2672	4.5226	4.5226	2.6424	4.3456	6.5015	6.5015		2.7032
H17	3.3883	4.4350	4.4350	3.3224	2.1642	5.5410	5.5410	2.2672	1.0843	4.5226	4.5226	4.3456	2.6424	6.5015	6.5015	2.7032

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	109.703	C1	C2	H10	122.470
C1	C3	C7	109.703	C1	C3	H11	122.470
C1	C4	C8	109.703	C1	C4	H12	122.470
C1	C5	C9	109.703	C1	C5	H13	122.470
C2	C1	C3	102.100	C2	C1	C4	113.278
C2	C1	C5	113.278	C2	C6	C7	109.247
C2	C6	H14	125.987	C3	C1	C4	113.278
C3	C1	C5	113.278	C3	C7	C6	109.247
C3	C7	H15	125.987	C4	C1	C5	102.100
C4	C8	C9	109.247	C4	C8	H16	125.987
C5	C9	C8	109.247	C5	C9	H17	125.987
C6	C2	H10	127.827	C6	C7	H15	124.766
C7	C3	H11	127.827	C7	C6	H14	124.766
C8	C4	H12	127.827	C8	C9	H17	124.766
C9	C5	H13	127.827	C9	C8	H16	124.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.361
2	C	-0.129
3	C	-0.129
4	C	-0.129
5	C	-0.129
6	C	-0.197
7	C	-0.197
8	C	-0.197
9	C	-0.197
10	H	0.211
11	H	0.211
12	H	0.211
13	H	0.211
14	H	0.205
15	H	0.205
16	H	0.205
17	H	0.205

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.397	0.000	0.000
y	0.000	-52.397	0.000
z	0.000	0.000	-46.972

Traceless
	x	y	z
x	-2.712	0.000	0.000
y	0.000	-2.712	0.000
z	0.000	0.000	5.425

Polar
3z²-r²	10.849
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	10.259	0.000	0.000
y	0.000	10.259	0.000
z	0.000	0.000	18.655

<r²> (average value of r²) Å²

<r²>	283.990
(<r²>)^1/2	16.852

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

using model chemistry: PBE1PBE/6-311G*

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/6-311G*

States and conformations

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