CCCBDB calculation results Page

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

Energy calculated at LSDA/cc-pVTZ

	hartrees
Energy at 0K	-345.813631
Energy at 298.15K	-345.821343
HF Energy	-345.813631
Nuclear repulsion energy	399.564601

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3166	3132	0.00
2	A₁	3139	3105	0.00
3	A₁	1552	1535	0.00
4	A₁	1350	1336	0.00
5	A₁	1054	1043	0.00
6	A₁	1012	1001	0.00
7	A₁	865	855	0.00
8	A₁	438	433	0.00
9	A₂	918	908	0.00
10	A₂	689	681	0.00
11	A₂	519	514	0.00
12	B₁	924	914	0.00
13	B₁	742	734	0.00
14	B₁	610	603	0.00
15	B₁	209	207	0.00
16	B₂	3165	3130	6.37
17	B₂	3139	3105	2.97
18	B₂	1529	1513	10.34
19	B₂	1354	1340	2.04
20	B₂	1194	1181	13.71
21	B₂	1023	1012	6.94
22	B₂	982	971	35.66
23	B₂	819	810	7.92
24	E	3161	3126	1.24
24	E	3161	3126	1.24
25	E	3128	3094	4.14
25	E	3128	3094	4.14
26	E	1607	1589	0.11
26	E	1607	1589	0.11
27	E	1249	1236	1.21
27	E	1249	1236	1.21
28	E	1124	1112	0.20
28	E	1124	1112	0.20
29	E	1048	1037	12.77
29	E	1048	1037	12.77
30	E	919	908	0.15
30	E	919	908	0.15
31	E	807	798	3.05
31	E	807	798	3.05
32	E	727	719	79.60
32	E	727	719	79.60
33	E	508	503	2.31
33	E	508	503	2.31
34	E	92	91	0.85
34	E	92	91	0.85

Unscaled Zero Point Vibrational Energy (zpe) 29565.2 cm^-1
Scaled (by 0.9891) Zero Point Vibrational Energy (zpe) 29242.9 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/cc-pVTZ

A	B	C
0.14335	0.04506	0.04506

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

Geometric Data calculated at LSDA/cc-pVTZ

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.168	0.938
C3	0.000	-1.168	0.938
C4	1.168	0.000	-0.938
C5	-1.168	0.000	-0.938
C6	0.000	0.726	2.204
C7	0.000	-0.726	2.204
C8	0.726	0.000	-2.204
C9	-0.726	0.000	-2.204
H10	0.000	2.199	0.587
H11	0.000	-2.199	0.587
H12	2.199	0.000	-0.587
H13	-2.199	0.000	-0.587
H14	0.000	1.351	3.097
H15	0.000	-1.351	3.097
H16	1.351	0.000	-3.097
H17	-1.351	0.000	-3.097

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4977	1.4977	1.4977	1.4977	2.3199	2.3199	2.3199	2.3199	2.2756	2.2756	2.2756	2.2756	3.3785	3.3785	3.3785	3.3785
C2	1.4977		2.3359	2.4989	2.4989	1.3409	2.2778	3.4289	3.4289	1.0886	3.3847	2.9193	2.9193	2.1669	3.3174	4.4118	4.4118
C3	1.4977	2.3359		2.4989	2.4989	2.2778	1.3409	3.4289	3.4289	3.3847	1.0886	2.9193	2.9193	3.3174	2.1669	4.4118	4.4118
C4	1.4977	2.4989	2.4989		2.3359	3.4289	3.4289	1.3409	2.2778	2.9193	2.9193	1.0886	3.3847	4.4118	4.4118	2.1669	3.3174
C5	1.4977	2.4989	2.4989	2.3359		3.4289	3.4289	2.2778	1.3409	2.9193	2.9193	3.3847	1.0886	4.4118	4.4118	3.3174	2.1669
C6	2.3199	1.3409	2.2778	3.4289	3.4289		1.4515	4.5249	4.5249	2.1869	3.3414	3.6259	3.6259	1.0901	2.2604	5.5176	5.5176
C7	2.3199	2.2778	1.3409	3.4289	3.4289	1.4515		4.5249	4.5249	3.3414	2.1869	3.6259	3.6259	2.2604	1.0901	5.5176	5.5176
C8	2.3199	3.4289	3.4289	1.3409	2.2778	4.5249	4.5249		1.4515	3.6259	3.6259	2.1869	3.3414	5.5176	5.5176	1.0901	2.2604
C9	2.3199	3.4289	3.4289	2.2778	1.3409	4.5249	4.5249	1.4515		3.6259	3.6259	3.3414	2.1869	5.5176	5.5176	2.2604	1.0901
H10	2.2756	1.0886	3.3847	2.9193	2.9193	2.1869	3.3414	3.6259	3.6259		4.3971	3.3235	3.3235	2.6491	4.3469	4.4975	4.4975
H11	2.2756	3.3847	1.0886	2.9193	2.9193	3.3414	2.1869	3.6259	3.6259	4.3971		3.3235	3.3235	4.3469	2.6491	4.4975	4.4975
H12	2.2756	2.9193	2.9193	1.0886	3.3847	3.6259	3.6259	2.1869	3.3414	3.3235	3.3235		4.3971	4.4975	4.4975	2.6491	4.3469
H13	2.2756	2.9193	2.9193	3.3847	1.0886	3.6259	3.6259	3.3414	2.1869	3.3235	3.3235	4.3971		4.4975	4.4975	4.3469	2.6491
H14	3.3785	2.1669	3.3174	4.4118	4.4118	1.0901	2.2604	5.5176	5.5176	2.6491	4.3469	4.4975	4.4975		2.7013	6.4813	6.4813
H15	3.3785	3.3174	2.1669	4.4118	4.4118	2.2604	1.0901	5.5176	5.5176	4.3469	2.6491	4.4975	4.4975	2.7013		6.4813	6.4813
H16	3.3785	4.4118	4.4118	2.1669	3.3174	5.5176	5.5176	1.0901	2.2604	4.4975	4.4975	2.6491	4.3469	6.4813	6.4813		2.7013
H17	3.3785	4.4118	4.4118	3.3174	2.1669	5.5176	5.5176	2.2604	1.0901	4.4975	4.4975	4.3469	2.6491	6.4813	6.4813	2.7013

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	109.502	C1	C2	H10	122.457
C1	C3	C7	109.502	C1	C3	H11	122.457
C1	C4	C8	109.502	C1	C4	H12	122.457
C1	C5	C9	109.502	C1	C5	H13	122.457
C2	C1	C3	102.487	C2	C1	C4	113.072
C2	C1	C5	113.072	C2	C6	C7	109.254
C2	C6	H14	125.769	C3	C1	C4	113.072
C3	C1	C5	113.072	C3	C7	C6	109.254
C3	C7	H15	125.769	C4	C1	C5	102.487
C4	C8	C9	109.254	C4	C8	H16	125.769
C5	C9	C8	109.254	C5	C9	H17	125.769
C6	C2	H10	128.040	C6	C7	H15	124.977
C7	C3	H11	128.040	C7	C6	H14	124.977
C8	C4	H12	128.040	C8	C9	H17	124.977
C9	C5	H13	128.040	C9	C8	H16	124.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.112
2	C	-0.156
3	C	-0.156
4	C	-0.156
5	C	-0.156
6	C	-0.121
7	C	-0.121
8	C	-0.121
9	C	-0.121
10	H	0.129
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.636	0.000	0.000
y	0.000	-52.636	0.000
z	0.000	0.000	-47.763

Traceless
	x	y	z
x	-2.437	0.000	0.000
y	0.000	-2.437	0.000
z	0.000	0.000	4.873

Polar
3z²-r²	9.747
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	11.499	0.000	0.000
y	0.000	11.499	0.000
z	0.000	0.000	19.791

<r²> (average value of r²) Å²

<r²>	281.236
(<r²>)^1/2	16.770

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

using model chemistry: LSDA/cc-pVTZ

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/cc-pVTZ

States and conformations

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