CCCBDB calculation results Page

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

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-343.461298
Energy at 298.15K	-343.469894
HF Energy	-343.461298
Nuclear repulsion energy	397.002185

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 HF/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3434	3100	0.00
2	A₁	3402	3071	0.00
3	A₁	1722	1555	0.00
4	A₁	1506	1360	0.00
5	A₁	1232	1112	0.00
6	A₁	1008	910	0.00
7	A₁	924	834	0.00
8	A₁	472	426	0.00
9	A₂	1125	1015	0.00
10	A₂	864	779	0.00
11	A₂	583	526	0.00
12	B₁	1133	1022	0.00
13	B₁	912	823	0.00
14	B₁	689	622	0.00
15	B₁	253	228	0.00
16	B₂	3432	3098	17.99
17	B₂	3401	3070	8.83
18	B₂	1706	1540	6.81
19	B₂	1505	1359	1.80
20	B₂	1312	1185	1.86
21	B₂	1151	1039	12.67
22	B₂	994	897	10.09
23	B₂	905	817	13.66
24	E	3424	3091	12.74
24	E	3424	3091	12.74
25	E	3391	3061	4.79
25	E	3391	3061	4.79
26	E	1782	1609	0.66
26	E	1782	1609	0.66
27	E	1441	1300	0.68
27	E	1441	1300	0.68
28	E	1251	1129	0.03
28	E	1251	1129	0.03
29	E	1174	1060	17.24
29	E	1174	1060	17.24
30	E	1125	1016	0.32
30	E	1125	1016	0.32
31	E	911	822	2.53
31	E	911	822	2.53
32	E	849	766	104.05
32	E	849	766	104.05
33	E	554	500	3.29
33	E	554	500	3.29
34	E	123	111	1.29
34	E	123	111	1.29

Unscaled Zero Point Vibrational Energy (zpe) 32857.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 29657.0 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 HF/3-21G*

A	B	C
0.14015	0.04430	0.04430

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

Geometric Data calculated at HF/3-21G*

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.182	0.962
C3	0.000	-1.182	0.962
C4	1.182	0.000	-0.962
C5	-1.182	0.000	-0.962
C6	0.000	0.744	2.216
C7	0.000	-0.744	2.216
C8	0.744	0.000	-2.216
C9	-0.744	0.000	-2.216
H10	0.000	2.193	0.619
H11	0.000	-2.193	0.619
H12	2.193	0.000	-0.619
H13	-2.193	0.000	-0.619
H14	0.000	1.345	3.100
H15	0.000	-1.345	3.100
H16	1.345	0.000	-3.100
H17	-1.345	0.000	-3.100

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5236	1.5236	1.5236	1.5236	2.3374	2.3374	2.3374	2.3374	2.2789	2.2789	2.2789	2.2789	3.3793	3.3793	3.3793	3.3793
C2	1.5236		2.3631	2.5482	2.5482	1.3278	2.2980	3.4709	3.4709	1.0683	3.3922	2.9505	2.9505	2.1445	3.3097	4.4391	4.4391
C3	1.5236	2.3631		2.5482	2.5482	2.2980	1.3278	3.4709	3.4709	3.3922	1.0683	2.9505	2.9505	3.3097	2.1445	4.4391	4.4391
C4	1.5236	2.5482	2.5482		2.3631	3.4709	3.4709	1.3278	2.2980	2.9505	2.9505	1.0683	3.3922	4.4391	4.4391	2.1445	3.3097
C5	1.5236	2.5482	2.5482	2.3631		3.4709	3.4709	2.2980	1.3278	2.9505	2.9505	3.3922	1.0683	4.4391	4.4391	3.3097	2.1445
C6	2.3374	1.3278	2.2980	3.4709	3.4709		1.4886	4.5547	4.5547	2.1562	3.3435	3.6604	3.6604	1.0691	2.2686	5.5337	5.5337
C7	2.3374	2.2980	1.3278	3.4709	3.4709	1.4886		4.5547	4.5547	3.3435	2.1562	3.6604	3.6604	2.2686	1.0691	5.5337	5.5337
C8	2.3374	3.4709	3.4709	1.3278	2.2980	4.5547	4.5547		1.4886	3.6604	3.6604	2.1562	3.3435	5.5337	5.5337	1.0691	2.2686
C9	2.3374	3.4709	3.4709	2.2980	1.3278	4.5547	4.5547	1.4886		3.6604	3.6604	3.3435	2.1562	5.5337	5.5337	2.2686	1.0691
H10	2.2789	1.0683	3.3922	2.9505	2.9505	2.1562	3.3435	3.6604	3.6604		4.3865	3.3395	3.3395	2.6225	4.3214	4.5222	4.5222
H11	2.2789	3.3922	1.0683	2.9505	2.9505	3.3435	2.1562	3.6604	3.6604	4.3865		3.3395	3.3395	4.3214	2.6225	4.5222	4.5222
H12	2.2789	2.9505	2.9505	1.0683	3.3922	3.6604	3.6604	2.1562	3.3435	3.3395	3.3395		4.3865	4.5222	4.5222	2.6225	4.3214
H13	2.2789	2.9505	2.9505	3.3922	1.0683	3.6604	3.6604	3.3435	2.1562	3.3395	3.3395	4.3865		4.5222	4.5222	4.3214	2.6225
H14	3.3793	2.1445	3.3097	4.4391	4.4391	1.0691	2.2686	5.5337	5.5337	2.6225	4.3214	4.5222	4.5222		2.6894	6.4856	6.4856
H15	3.3793	3.3097	2.1445	4.4391	4.4391	2.2686	1.0691	5.5337	5.5337	4.3214	2.6225	4.5222	4.5222	2.6894		6.4856	6.4856
H16	3.3793	4.4391	4.4391	2.1445	3.3097	5.5337	5.5337	1.0691	2.2686	4.5222	4.5222	2.6225	4.3214	6.4856	6.4856		2.6894
H17	3.3793	4.4391	4.4391	3.3097	2.1445	5.5337	5.5337	2.2686	1.0691	4.5222	4.5222	4.3214	2.6225	6.4856	6.4856	2.6894

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	109.923	C1	C2	H10	122.118
C1	C3	C7	109.923	C1	C3	H11	122.118
C1	C4	C8	109.923	C1	C4	H12	122.118
C1	C5	C9	109.923	C1	C5	H13	122.118
C2	C1	C3	101.701	C2	C1	C4	113.490
C2	C1	C5	113.490	C2	C6	C7	109.227
C2	C6	H14	126.606	C3	C1	C4	113.490
C3	C1	C5	113.490	C3	C7	C6	109.227
C3	C7	H15	126.606	C4	C1	C5	101.701
C4	C8	C9	109.227	C4	C8	H16	126.606
C5	C9	C8	109.227	C5	C9	H17	126.606
C6	C2	H10	127.960	C6	C7	H15	124.167
C7	C3	H11	127.960	C7	C6	H14	124.167
C8	C4	H12	127.960	C8	C9	H17	124.167
C9	C5	H13	127.960	C9	C8	H16	124.167

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.425
2	C	-0.125
3	C	-0.125
4	C	-0.125
5	C	-0.125
6	C	-0.250
7	C	-0.250
8	C	-0.250
9	C	-0.250
10	H	0.245
11	H	0.245
12	H	0.245
13	H	0.245
14	H	0.236
15	H	0.236
16	H	0.236
17	H	0.236

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-53.309	0.000	0.000
y	0.000	-53.309	0.000
z	0.000	0.000	-47.639

Traceless
	x	y	z
x	-2.835	0.000	0.000
y	0.000	-2.835	0.000
z	0.000	0.000	5.670

Polar
3z²-r²	11.340
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	7.976	0.000	0.000
y	0.000	7.976	0.000
z	0.000	0.000	17.049

<r²> (average value of r²) Å²

<r²>	285.399
(<r²>)^1/2	16.894

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

using model chemistry: HF/3-21G*

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: HF/3-21G*

States and conformations

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