CCCBDB calculation results Page

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

Energy calculated at LSDA/3-21G

	hartrees
Energy at 0K	-343.794492
Energy at 298.15K	-343.802179
HF Energy	-343.794492
Nuclear repulsion energy	396.682374

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 LSDA/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3154	0.00
2	A₁	3174	3122	0.00
3	A₁	1539	1514	0.00
4	A₁	1349	1327	0.00
5	A₁	1088	1071	0.00
6	A₁	996	979	0.00
7	A₁	872	857	0.00
8	A₁	443	436	0.00
9	A₂	929	914	0.00
10	A₂	706	694	0.00
11	A₂	523	514	0.00
12	B₁	934	919	0.00
13	B₁	751	738	0.00
14	B₁	622	612	0.00
15	B₁	223	220	0.00
16	B₂	3205	3153	8.31
17	B₂	3173	3121	0.79
18	B₂	1516	1491	7.66
19	B₂	1350	1328	0.02
20	B₂	1205	1185	13.81
21	B₂	1053	1035	16.49
22	B₂	968	952	25.28
23	B₂	842	828	12.76
24	E	3198	3146	0.49
24	E	3198	3146	0.49
25	E	3162	3110	4.67
25	E	3162	3110	4.67
26	E	1598	1572	1.96
26	E	1598	1572	1.96
27	E	1279	1258	2.89
27	E	1279	1258	2.89
28	E	1125	1106	0.31
28	E	1125	1106	0.31
29	E	1062	1045	12.81
29	E	1062	1045	12.81
30	E	927	912	0.50
30	E	927	912	0.50
31	E	835	821	0.99
31	E	835	821	0.99
32	E	732	720	93.53
32	E	732	720	93.53
33	E	511	503	2.76
33	E	511	503	2.76
34	E	68	67	1.31
34	E	68	67	1.31

Unscaled Zero Point Vibrational Energy (zpe) 29829.1 cm^-1
Scaled (by 0.9836) Zero Point Vibrational Energy (zpe) 29340.0 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 LSDA/3-21G

A	B	C
0.14051	0.04451	0.04451

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

Geometric Data calculated at LSDA/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	0.942
C3	0.000	-1.182	0.942
C4	1.182	0.000	-0.942
C5	-1.182	0.000	-0.942
C6	0.000	0.734	2.216
C7	0.000	-0.734	2.216
C8	0.734	0.000	-2.216
C9	-0.734	0.000	-2.216
H10	0.000	2.210	0.581
H11	0.000	-2.210	0.581
H12	2.210	0.000	-0.581
H13	-2.210	0.000	-0.581
H14	0.000	1.351	3.116
H15	0.000	-1.351	3.116
H16	1.351	0.000	-3.116
H17	-1.351	0.000	-3.116

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5116	1.5116	1.5116	1.5116	2.3342	2.3342	2.3342	2.3342	2.2846	2.2846	2.2846	2.2846	3.3959	3.3959	3.3959	3.3959
C2	1.5116		2.3640	2.5189	2.5189	1.3499	2.3008	3.4509	3.4509	1.0893	3.4107	2.9323	2.9323	2.1802	3.3374	4.4372	4.4372
C3	1.5116	2.3640		2.5189	2.5189	2.3008	1.3499	3.4509	3.4509	3.4107	1.0893	2.9323	2.9323	3.3374	2.1802	4.4372	4.4372
C4	1.5116	2.5189	2.5189		2.3640	3.4509	3.4509	1.3499	2.3008	2.9323	2.9323	1.0893	3.4107	4.4372	4.4372	2.1802	3.3374
C5	1.5116	2.5189	2.5189	2.3640		3.4509	3.4509	2.3008	1.3499	2.9323	2.9323	3.4107	1.0893	4.4372	4.4372	3.3374	2.1802
C6	2.3342	1.3499	2.3008	3.4509	3.4509		1.4686	4.5514	4.5514	2.2022	3.3674	3.6388	3.6388	1.0909	2.2709	5.5487	5.5487
C7	2.3342	2.3008	1.3499	3.4509	3.4509	1.4686		4.5514	4.5514	3.3674	2.2022	3.6388	3.6388	2.2709	1.0909	5.5487	5.5487
C8	2.3342	3.4509	3.4509	1.3499	2.3008	4.5514	4.5514		1.4686	3.6388	3.6388	2.2022	3.3674	5.5487	5.5487	1.0909	2.2709
C9	2.3342	3.4509	3.4509	2.3008	1.3499	4.5514	4.5514	1.4686		3.6388	3.6388	3.3674	2.2022	5.5487	5.5487	2.2709	1.0909
H10	2.2846	1.0893	3.4107	2.9323	2.9323	2.2022	3.3674	3.6388	3.6388		4.4191	3.3336	3.3336	2.6768	4.3705	4.5133	4.5133
H11	2.2846	3.4107	1.0893	2.9323	2.9323	3.3674	2.2022	3.6388	3.6388	4.4191		3.3336	3.3336	4.3705	2.6768	4.5133	4.5133
H12	2.2846	2.9323	2.9323	1.0893	3.4107	3.6388	3.6388	2.2022	3.3674	3.3336	3.3336		4.4191	4.5133	4.5133	2.6768	4.3705
H13	2.2846	2.9323	2.9323	3.4107	1.0893	3.6388	3.6388	3.3674	2.2022	3.3336	3.3336	4.4191		4.5133	4.5133	4.3705	2.6768
H14	3.3959	2.1802	3.3374	4.4372	4.4372	1.0909	2.2709	5.5487	5.5487	2.6768	4.3705	4.5133	4.5133		2.7010	6.5178	6.5178
H15	3.3959	3.3374	2.1802	4.4372	4.4372	2.2709	1.0909	5.5487	5.5487	4.3705	2.6768	4.5133	4.5133	2.7010		6.5178	6.5178
H16	3.3959	4.4372	4.4372	2.1802	3.3374	5.5487	5.5487	1.0909	2.2709	4.5133	4.5133	2.6768	4.3705	6.5178	6.5178		2.7010
H17	3.3959	4.4372	4.4372	3.3374	2.1802	5.5487	5.5487	2.2709	1.0909	4.5133	4.5133	4.3705	2.6768	6.5178	6.5178	2.7010

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	109.191	C1	C2	H10	122.056
C1	C3	C7	109.191	C1	C3	H11	122.056
C1	C4	C8	109.191	C1	C4	H12	122.056
C1	C5	C9	109.191	C1	C5	H13	122.056
C2	C1	C3	102.881	C2	C1	C4	112.864
C2	C1	C5	112.864	C2	C6	C7	109.368
C2	C6	H14	126.239	C3	C1	C4	112.864
C3	C1	C5	112.864	C3	C7	C6	109.368
C3	C7	H15	126.239	C4	C1	C5	102.881
C4	C8	C9	109.368	C4	C8	H16	126.239
C5	C9	C8	109.368	C5	C9	H17	126.239
C6	C2	H10	128.753	C6	C7	H15	124.392
C7	C3	H11	128.753	C7	C6	H14	124.392
C8	C4	H12	128.753	C8	C9	H17	124.392
C9	C5	H13	128.753	C9	C8	H16	124.392

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.410
2	C	-0.098
3	C	-0.098
4	C	-0.098
5	C	-0.098
6	C	-0.215
7	C	-0.215
8	C	-0.215
9	C	-0.215
10	H	0.214
11	H	0.214
12	H	0.214
13	H	0.214
14	H	0.202
15	H	0.202
16	H	0.202
17	H	0.202

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.883	0.000	0.000
y	0.000	-51.883	0.000
z	0.000	0.000	-46.687

Traceless
	x	y	z
x	-2.598	0.000	0.000
y	0.000	-2.598	0.000
z	0.000	0.000	5.197

Polar
3z²-r²	10.394
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	8.701	0.000	0.000
y	0.000	8.701	0.000
z	0.000	0.000	17.425

<r²> (average value of r²) Å²

<r²>	283.926
(<r²>)^1/2	16.850

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

using model chemistry: LSDA/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: LSDA/3-21G

States and conformations

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