CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-53.829816
Energy at 298.15K	-53.838463
HF Energy	-53.829816
Nuclear repulsion energy	196.605249

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3395	3098	0.00
2	A₁	3362	3067	0.00
3	A₁	1701	1552	0.00
4	A₁	1503	1371	0.00
5	A₁	1205	1100	0.00
6	A₁	1052	960	0.00
7	A₁	916	836	0.00
8	A₁	467	426	0.00
9	A₂	1095	999	0.00
10	A₂	844	771	0.00
11	A₂	573	523	0.00
12	B₁	1100	1003	0.00
13	B₁	902	823	0.00
14	B₁	668	609	0.00
15	B₁	239	218	0.00
16	B₂	3394	3097	30.61
17	B₂	3361	3067	18.15
18	B₂	1692	1544	14.59
19	B₂	1509	1377	2.26
20	B₂	1291	1178	1.56
21	B₂	1147	1047	11.11
22	B₂	1041	950	16.16
23	B₂	889	812	11.65
24	E	3383	3087	29.61
24	E	3383	3087	29.61
25	E	3350	3057	3.54
25	E	3350	3057	3.54
26	E	1748	1595	0.14
26	E	1748	1595	0.14
27	E	1419	1295	0.39
27	E	1419	1295	0.39
28	E	1251	1142	1.16
28	E	1251	1142	1.16
29	E	1177	1074	21.90
29	E	1177	1074	21.90
30	E	1091	996	0.10
30	E	1091	996	0.10
31	E	885	807	2.45
31	E	885	807	2.45
32	E	842	768	118.54
32	E	842	768	118.54
33	E	552	504	4.45
33	E	552	504	4.45
34	E	142	129	1.54
34	E	142	129	1.54

Unscaled Zero Point Vibrational Energy (zpe) 32513.2 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 29668.3 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/CEP-121G

A	B	C
0.13908	0.04349	0.04349

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

Geometric Data calculated at HF/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	1.186	0.969
C3	0.000	-1.186	0.969
C4	1.186	0.000	-0.969
C5	-1.186	0.000	-0.969
C6	0.000	0.746	2.241
C7	0.000	-0.746	2.241
C8	0.746	0.000	-2.241
C9	-0.746	0.000	-2.241
H10	0.000	2.205	0.634
H11	0.000	-2.205	0.634
H12	2.205	0.000	-0.634
H13	-2.205	0.000	-0.634
H14	0.000	1.353	3.125
H15	0.000	-1.353	3.125
H16	1.353	0.000	-3.125
H17	-1.353	0.000	-3.125

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5318	1.5318	1.5318	1.5318	2.3614	2.3614	2.3614	2.3614	2.2943	2.2943	2.2943	2.2943	3.4056	3.4056	3.4056	3.4056
C2	1.5318		2.3723	2.5637	2.5637	1.3453	2.3125	3.5023	3.5023	1.0726	3.4077	2.9731	2.9731	2.1622	3.3311	4.4725	4.4725
C3	1.5318	2.3723		2.5637	2.5637	2.3125	1.3453	3.5023	3.5023	3.4077	1.0726	2.9731	2.9731	3.3311	2.1622	4.4725	4.4725
C4	1.5318	2.5637	2.5637		2.3723	3.5023	3.5023	1.3453	2.3125	2.9731	2.9731	1.0726	3.4077	4.4725	4.4725	2.1622	3.3311
C5	1.5318	2.5637	2.5637	2.3723		3.5023	3.5023	2.3125	1.3453	2.9731	2.9731	3.4077	1.0726	4.4725	4.4725	3.3311	2.1622
C6	2.3614	1.3453	2.3125	3.5023	3.5023		1.4914	4.6035	4.6035	2.1704	3.3597	3.6988	3.6988	1.0732	2.2779	5.5837	5.5837
C7	2.3614	2.3125	1.3453	3.5023	3.5023	1.4914		4.6035	4.6035	3.3597	2.1704	3.6988	3.6988	2.2779	1.0732	5.5837	5.5837
C8	2.3614	3.5023	3.5023	1.3453	2.3125	4.6035	4.6035		1.4914	3.6988	3.6988	2.1704	3.3597	5.5837	5.5837	1.0732	2.2779
C9	2.3614	3.5023	3.5023	2.3125	1.3453	4.6035	4.6035	1.4914		3.6988	3.6988	3.3597	2.1704	5.5837	5.5837	2.2779	1.0732
H10	2.2943	1.0726	3.4077	2.9731	2.9731	2.1704	3.3597	3.6988	3.6988		4.4100	3.3663	3.3663	2.6326	4.3437	4.5634	4.5634
H11	2.2943	3.4077	1.0726	2.9731	2.9731	3.3597	2.1704	3.6988	3.6988	4.4100		3.3663	3.3663	4.3437	2.6326	4.5634	4.5634
H12	2.2943	2.9731	2.9731	1.0726	3.4077	3.6988	3.6988	2.1704	3.3597	3.3663	3.3663		4.4100	4.5634	4.5634	2.6326	4.3437
H13	2.2943	2.9731	2.9731	3.4077	1.0726	3.6988	3.6988	3.3597	2.1704	3.3663	3.3663	4.4100		4.5634	4.5634	4.3437	2.6326
H14	3.4056	2.1622	3.3311	4.4725	4.4725	1.0732	2.2779	5.5837	5.5837	2.6326	4.3437	4.5634	4.5634		2.7069	6.5367	6.5367
H15	3.4056	3.3311	2.1622	4.4725	4.4725	2.2779	1.0732	5.5837	5.5837	4.3437	2.6326	4.5634	4.5634	2.7069		6.5367	6.5367
H16	3.4056	4.4725	4.4725	2.1622	3.3311	5.5837	5.5837	1.0732	2.2779	4.5634	4.5634	2.6326	4.3437	6.5367	6.5367		2.7069
H17	3.4056	4.4725	4.4725	3.3311	2.1622	5.5837	5.5837	2.2779	1.0732	4.5634	4.5634	4.3437	2.6326	6.5367	6.5367	2.7069

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	110.148	C1	C2	H10	122.524
C1	C3	C7	110.148	C1	C3	H11	122.524
C1	C4	C8	110.148	C1	C4	H12	122.524
C1	C5	C9	110.148	C1	C5	H13	122.524
C2	C1	C3	101.486	C2	C1	C4	113.605
C2	C1	C5	113.605	C2	C6	C7	109.109
C2	C6	H14	126.400	C3	C1	C4	113.605
C3	C1	C5	113.605	C3	C7	C6	109.109
C3	C7	H15	126.400	C4	C1	C5	101.486
C4	C8	C9	109.109	C4	C8	H16	126.400
C5	C9	C8	109.109	C5	C9	H17	126.400
C6	C2	H10	127.329	C6	C7	H15	124.490
C7	C3	H11	127.329	C7	C6	H14	124.490
C8	C4	H12	127.329	C8	C9	H17	124.490
C9	C5	H13	127.329	C9	C8	H16	124.490

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.183
2	C	-0.199
3	C	-0.199
4	C	-0.199
5	C	-0.199
6	C	-0.161
7	C	-0.161
8	C	-0.161
9	C	-0.161
10	H	0.208
11	H	0.208
12	H	0.208
13	H	0.208
14	H	0.198
15	H	0.198
16	H	0.198
17	H	0.198

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-54.082	0.000	0.000
y	0.000	-54.082	0.000
z	0.000	0.000	-47.764

Traceless
	x	y	z
x	-3.159	0.000	0.000
y	0.000	-3.159	0.000
z	0.000	0.000	6.318

Polar
3z²-r²	12.636
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	10.105	0.000	0.000
y	0.000	10.105	0.000
z	0.000	0.000	18.901

<r²> (average value of r²) Å²

<r²>	226.672
(<r²>)^1/2	15.056

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

using model chemistry: HF/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: HF/CEP-121G

States and conformations

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