CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-347.411342
Energy at 298.15K	-347.419345
HF Energy	-347.411342
Nuclear repulsion energy	398.076242

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3250	3124	0.00
2	A₁	3222	3096	0.00
3	A₁	1595	1533	0.00
4	A₁	1397	1343	0.00
5	A₁	1106	1063	0.00
6	A₁	1017	978	0.00
7	A₁	876	842	0.00
8	A₁	444	427	0.00
9	A₂	961	924	0.00
10	A₂	728	700	0.00
11	A₂	531	510	0.00
12	B₁	967	930	0.00
13	B₁	781	751	0.00
14	B₁	625	601	0.00
15	B₁	219	210	0.00
16	B₂	3248	3122	10.69
17	B₂	3221	3096	12.71
18	B₂	1573	1512	10.76
19	B₂	1400	1345	0.26
20	B₂	1212	1164	7.57
21	B₂	1060	1018	9.96
22	B₂	996	957	23.64
23	B₂	833	800	8.62
24	E	3245	3118	7.11
24	E	3245	3118	7.11
25	E	3209	3085	5.41
25	E	3209	3085	5.41
26	E	1654	1589	0.01
26	E	1654	1589	0.01
27	E	1303	1253	0.65
27	E	1303	1253	0.65
28	E	1155	1110	0.16
28	E	1155	1110	0.16
29	E	1090	1047	12.24
29	E	1090	1047	12.24
30	E	968	930	0.00
30	E	968	930	0.00
31	E	820	788	1.90
31	E	820	788	1.90
32	E	762	733	80.18
32	E	762	733	80.18
33	E	519	499	2.33
33	E	519	499	2.33
34	E	112	108	0.80
34	E	112	108	0.80

Unscaled Zero Point Vibrational Energy (zpe) 30466.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 29281.1 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 HSEh1PBE/cc-pVTZ

A	B	C
0.14219	0.04457	0.04457

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

Geometric Data calculated at HSEh1PBE/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	1.173	0.951
C3	0.000	-1.173	0.951
C4	1.173	0.000	-0.951
C5	-1.173	0.000	-0.951
C6	0.000	0.732	2.214
C7	0.000	-0.732	2.214
C8	0.732	0.000	-2.214
C9	-0.732	0.000	-2.214
H10	0.000	2.197	0.609
H11	0.000	-2.197	0.609
H12	2.197	0.000	-0.609
H13	-2.197	0.000	-0.609
H14	0.000	1.349	3.102
H15	0.000	-1.349	3.102
H16	1.349	0.000	-3.102
H17	-1.349	0.000	-3.102

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5099	1.5099	1.5099	1.5099	2.3319	2.3319	2.3319	2.3319	2.2804	2.2804	2.2804	2.2804	3.3828	3.3828	3.3828	3.3828
C2	1.5099		2.3460	2.5233	2.5233	1.3382	2.2858	3.4536	3.4536	1.0799	3.3877	2.9390	2.9390	2.1588	3.3150	4.4296	4.4296
C3	1.5099	2.3460		2.5233	2.5233	2.2858	1.3382	3.4536	3.4536	3.3877	1.0799	2.9390	2.9390	3.3150	2.1588	4.4296	4.4296
C4	1.5099	2.5233	2.5233		2.3460	3.4536	3.4536	1.3382	2.2858	2.9390	2.9390	1.0799	3.3877	4.4296	4.4296	2.1588	3.3150
C5	1.5099	2.5233	2.5233	2.3460		3.4536	3.4536	2.2858	1.3382	2.9390	2.9390	3.3877	1.0799	4.4296	4.4296	3.3150	2.1588
C6	2.3319	1.3382	2.2858	3.4536	3.4536		1.4638	4.5476	4.5476	2.1735	3.3402	3.6518	3.6518	1.0814	2.2624	5.5334	5.5334
C7	2.3319	2.2858	1.3382	3.4536	3.4536	1.4638		4.5476	4.5476	3.3402	2.1735	3.6518	3.6518	2.2624	1.0814	5.5334	5.5334
C8	2.3319	3.4536	3.4536	1.3382	2.2858	4.5476	4.5476		1.4638	3.6518	3.6518	2.1735	3.3402	5.5334	5.5334	1.0814	2.2624
C9	2.3319	3.4536	3.4536	2.2858	1.3382	4.5476	4.5476	1.4638		3.6518	3.6518	3.3402	2.1735	5.5334	5.5334	2.2624	1.0814
H10	2.2804	1.0799	3.3877	2.9390	2.9390	2.1735	3.3402	3.6518	3.6518		4.3950	3.3380	3.3380	2.6336	4.3350	4.5192	4.5192
H11	2.2804	3.3877	1.0799	2.9390	2.9390	3.3402	2.1735	3.6518	3.6518	4.3950		3.3380	3.3380	4.3350	2.6336	4.5192	4.5192
H12	2.2804	2.9390	2.9390	1.0799	3.3877	3.6518	3.6518	2.1735	3.3402	3.3380	3.3380		4.3950	4.5192	4.5192	2.6336	4.3350
H13	2.2804	2.9390	2.9390	3.3877	1.0799	3.6518	3.6518	3.3402	2.1735	3.3380	3.3380	4.3950		4.5192	4.5192	4.3350	2.6336
H14	3.3828	2.1588	3.3150	4.4296	4.4296	1.0814	2.2624	5.5334	5.5334	2.6336	4.3350	4.5192	4.5192		2.6977	6.4912	6.4912
H15	3.3828	3.3150	2.1588	4.4296	4.4296	2.2624	1.0814	5.5334	5.5334	4.3350	2.6336	4.5192	4.5192	2.6977		6.4912	6.4912
H16	3.3828	4.4296	4.4296	2.1588	3.3150	5.5334	5.5334	1.0814	2.2624	4.5192	4.5192	2.6336	4.3350	6.4912	6.4912		2.6977
H17	3.3828	4.4296	4.4296	3.3150	2.1588	5.5334	5.5334	2.2624	1.0814	4.5192	4.5192	4.3350	2.6336	6.4912	6.4912	2.6977

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	109.777	C1	C2	H10	122.541
C1	C3	C7	109.777	C1	C3	H11	122.541
C1	C4	C8	109.777	C1	C4	H12	122.541
C1	C5	C9	109.777	C1	C5	H13	122.541
C2	C1	C3	101.954	C2	C1	C4	113.356
C2	C1	C5	113.356	C2	C6	C7	109.246
C2	C6	H14	125.968	C3	C1	C4	113.356
C3	C1	C5	113.356	C3	C7	C6	109.246
C3	C7	H15	125.968	C4	C1	C5	101.954
C4	C8	C9	109.246	C4	C8	H16	125.968
C5	C9	C8	109.246	C5	C9	H17	125.968
C6	C2	H10	127.682	C6	C7	H15	124.786
C7	C3	H11	127.682	C7	C6	H14	124.786
C8	C4	H12	127.682	C8	C9	H17	124.786
C9	C5	H13	127.682	C9	C8	H16	124.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.174
2	C	-0.163
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	C	-0.126
7	C	-0.126
8	C	-0.126
9	C	-0.126
10	H	0.124
11	H	0.124
12	H	0.124
13	H	0.124
14	H	0.121
15	H	0.121
16	H	0.121
17	H	0.121

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.507	0.000	0.000
y	0.000	-52.507	0.000
z	0.000	0.000	-47.426

Traceless
	x	y	z
x	-2.541	0.000	0.000
y	0.000	-2.541	0.000
z	0.000	0.000	5.081

Polar
3z²-r²	10.162
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	11.174	0.000	0.000
y	0.000	11.174	0.000
z	0.000	0.000	19.267

<r²> (average value of r²) Å²

<r²>	283.533
(<r²>)^1/2	16.838

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

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