CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-55.583672
Energy at 298.15K	-55.591498
HF Energy	-55.583672
Nuclear repulsion energy	196.025680

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3213	3114	0.00
2	A₁	3186	3088	0.00
3	A₁	1548	1501	0.00
4	A₁	1382	1340	0.00
5	A₁	1097	1064	0.00
6	A₁	986	955	0.00
7	A₁	853	827	0.00
8	A₁	431	418	0.00
9	A₂	946	917	0.00
10	A₂	727	704	0.00
11	A₂	516	501	0.00
12	B₁	951	922	0.00
13	B₁	780	756	0.00
14	B₁	610	592	0.00
15	B₁	217	210	0.00
16	B₂	3211	3112	19.02
17	B₂	3185	3088	35.71
18	B₂	1529	1482	10.57
19	B₂	1383	1340	0.41
20	B₂	1184	1148	3.65
21	B₂	1043	1011	10.47
22	B₂	969	939	18.03
23	B₂	815	790	10.14
24	E	3207	3109	22.71
24	E	3207	3109	22.71
25	E	3174	3077	7.26
25	E	3174	3077	7.26
26	E	1611	1562	0.06
26	E	1611	1562	0.06
27	E	1290	1251	0.48
27	E	1290	1251	0.48
28	E	1135	1100	0.11
28	E	1135	1100	0.11
29	E	1073	1040	13.94
29	E	1073	1040	13.94
30	E	951	922	0.01
30	E	951	922	0.01
31	E	805	780	0.76
31	E	805	780	0.76
32	E	760	737	87.35
32	E	760	737	87.35
33	E	508	492	2.00
33	E	508	492	2.00
34	E	112	109	0.98
34	E	112	109	0.98

Unscaled Zero Point Vibrational Energy (zpe) 30004.9 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 29086.8 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 B3LYP/CEP-121G*

A	B	C
0.13856	0.04339	0.04339

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.189	0.965
C3	0.000	-1.189	0.965
C4	1.189	0.000	-0.965
C5	-1.189	0.000	-0.965
C6	0.000	0.743	2.244
C7	0.000	-0.743	2.244
C8	0.743	0.000	-2.244
C9	-0.743	0.000	-2.244
H10	0.000	2.220	0.623
H11	0.000	-2.220	0.623
H12	2.220	0.000	-0.623
H13	-2.220	0.000	-0.623
H14	0.000	1.362	3.139
H15	0.000	-1.362	3.139
H16	1.362	0.000	-3.139
H17	-1.362	0.000	-3.139

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5312	1.5312	1.5312	1.5312	2.3637	2.3637	2.3637	2.3637	2.3060	2.3060	2.3060	2.3060	3.4215	3.4215	3.4215	3.4215
C2	1.5312		2.3777	2.5597	2.5597	1.3546	2.3166	3.5018	3.5018	1.0864	3.4261	2.9775	2.9775	2.1807	3.3512	4.4844	4.4844
C3	1.5312	2.3777		2.5597	2.5597	2.3166	1.3546	3.5018	3.5018	3.4261	1.0864	2.9775	2.9775	3.3512	2.1807	4.4844	4.4844
C4	1.5312	2.5597	2.5597		2.3777	3.5018	3.5018	1.3546	2.3166	2.9775	2.9775	1.0864	3.4261	4.4844	4.4844	2.1807	3.3512
C5	1.5312	2.5597	2.5597	2.3777		3.5018	3.5018	2.3166	1.3546	2.9775	2.9775	3.4261	1.0864	4.4844	4.4844	3.3512	2.1807
C6	2.3637	1.3546	2.3166	3.5018	3.5018		1.4853	4.6092	4.6092	2.1931	3.3771	3.7017	3.7017	1.0881	2.2866	5.6019	5.6019
C7	2.3637	2.3166	1.3546	3.5018	3.5018	1.4853		4.6092	4.6092	3.3771	2.1931	3.7017	3.7017	2.2866	1.0881	5.6019	5.6019
C8	2.3637	3.5018	3.5018	1.3546	2.3166	4.6092	4.6092		1.4853	3.7017	3.7017	2.1931	3.3771	5.6019	5.6019	1.0881	2.2866
C9	2.3637	3.5018	3.5018	2.3166	1.3546	4.6092	4.6092	1.4853		3.7017	3.7017	3.3771	2.1931	5.6019	5.6019	2.2866	1.0881
H10	2.3060	1.0864	3.4261	2.9775	2.9775	2.1931	3.3771	3.7017	3.7017		4.4403	3.3783	3.3783	2.6580	4.3769	4.5758	4.5758
H11	2.3060	3.4261	1.0864	2.9775	2.9775	3.3771	2.1931	3.7017	3.7017	4.4403		3.3783	3.3783	4.3769	2.6580	4.5758	4.5758
H12	2.3060	2.9775	2.9775	1.0864	3.4261	3.7017	3.7017	2.1931	3.3771	3.3783	3.3783		4.4403	4.5758	4.5758	2.6580	4.3769
H13	2.3060	2.9775	2.9775	3.4261	1.0864	3.7017	3.7017	3.3771	2.1931	3.3783	3.3783	4.4403		4.5758	4.5758	4.3769	2.6580
H14	3.4215	2.1807	3.3512	4.4844	4.4844	1.0881	2.2866	5.6019	5.6019	2.6580	4.3769	4.5758	4.5758		2.7231	6.5665	6.5665
H15	3.4215	3.3512	2.1807	4.4844	4.4844	2.2866	1.0881	5.6019	5.6019	4.3769	2.6580	4.5758	4.5758	2.7231		6.5665	6.5665
H16	3.4215	4.4844	4.4844	2.1807	3.3512	5.6019	5.6019	1.0881	2.2866	4.5758	4.5758	2.6580	4.3769	6.5665	6.5665		2.7231
H17	3.4215	4.4844	4.4844	3.3512	2.1807	5.6019	5.6019	2.2866	1.0881	4.5758	4.5758	4.3769	2.6580	6.5665	6.5665	2.7231

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	109.833	C1	C2	H10	122.604
C1	C3	C7	109.833	C1	C3	H11	122.604
C1	C4	C8	109.833	C1	C4	H12	122.604
C1	C5	C9	109.833	C1	C5	H13	122.604
C2	C1	C3	101.866	C2	C1	C4	113.402
C2	C1	C5	113.402	C2	C6	C7	109.234
C2	C6	H14	126.098	C3	C1	C4	113.402
C3	C1	C5	113.402	C3	C7	C6	109.234
C3	C7	H15	126.098	C4	C1	C5	101.866
C4	C8	C9	109.234	C4	C8	H16	126.098
C5	C9	C8	109.234	C5	C9	H17	126.098
C6	C2	H10	127.563	C6	C7	H15	124.668
C7	C3	H11	127.563	C7	C6	H14	124.668
C8	C4	H12	127.563	C8	C9	H17	124.668
C9	C5	H13	127.563	C9	C8	H16	124.668

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.327
2	C	-0.304
3	C	-0.304
4	C	-0.304
5	C	-0.304
6	C	-0.188
7	C	-0.188
8	C	-0.188
9	C	-0.188
10	H	0.209
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.201
15	H	0.201
16	H	0.201
17	H	0.201

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.744	0.000	0.000
y	0.000	-52.744	0.000
z	0.000	0.000	-47.309

Traceless
	x	y	z
x	-2.718	0.000	0.000
y	0.000	-2.718	0.000
z	0.000	0.000	5.436

Polar
3z²-r²	10.871
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	11.113	0.000	0.000
y	0.000	11.113	0.000
z	0.000	0.000	19.894

<r²> (average value of r²) Å²

<r²>	226.816
(<r²>)^1/2	15.060

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

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

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