CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-347.214984
Energy at 298.15K	-347.223085
HF Energy	-347.214984
Nuclear repulsion energy	395.377016

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3301	3158	0.00
2	A₁	3268	3126	0.00
3	A₁	1608	1538	0.00
4	A₁	1418	1356	0.00
5	A₁	1138	1089	0.00
6	A₁	1031	986	0.00
7	A₁	886	847	0.00
8	A₁	451	432	0.00
9	A₂	988	945	0.00
10	A₂	758	725	0.00
11	A₂	542	518	0.00
12	B₁	992	949	0.00
13	B₁	807	772	0.00
14	B₁	636	608	0.00
15	B₁	226	216	0.00
16	B₂	3299	3156	18.00
17	B₂	3267	3125	13.91
18	B₂	1588	1520	11.03
19	B₂	1418	1356	0.12
20	B₂	1228	1175	8.15
21	B₂	1091	1043	15.33
22	B₂	1012	968	19.70
23	B₂	852	815	11.84
24	E	3292	3149	13.04
24	E	3292	3149	13.04
25	E	3255	3114	6.03
25	E	3255	3114	6.03
26	E	1667	1594	0.40
26	E	1667	1594	0.40
27	E	1336	1278	1.75
27	E	1336	1278	1.75
28	E	1175	1124	0.06
28	E	1175	1124	0.06
29	E	1103	1055	12.84
29	E	1103	1055	12.84
30	E	986	944	0.09
30	E	986	944	0.09
31	E	842	806	0.40
31	E	842	806	0.40
32	E	779	745	87.84
32	E	779	745	87.84
33	E	527	505	2.53
33	E	527	505	2.53
34	E	116	111	1.03
34	E	116	111	1.03

Unscaled Zero Point Vibrational Energy (zpe) 30977.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 29633.5 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/6-31G

A	B	C
0.14044	0.04391	0.04391

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

Geometric Data calculated at HSEh1PBE/6-31G

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	0.958
C3	0.000	-1.182	0.958
C4	1.182	0.000	-0.958
C5	-1.182	0.000	-0.958
C6	0.000	0.736	2.231
C7	0.000	-0.736	2.231
C8	0.736	0.000	-2.231
C9	-0.736	0.000	-2.231
H10	0.000	2.207	0.611
H11	0.000	-2.207	0.611
H12	2.207	0.000	-0.611
H13	-2.207	0.000	-0.611
H14	0.000	1.348	3.124
H15	0.000	-1.348	3.124
H16	1.348	0.000	-3.124
H17	-1.348	0.000	-3.124

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5216	1.5216	1.5216	1.5216	2.3494	2.3494	2.3494	2.3494	2.2899	2.2899	2.2899	2.2899	3.4024	3.4024	3.4024	3.4024
C2	1.5216		2.3647	2.5427	2.5427	1.3496	2.3023	3.4798	3.4798	1.0814	3.4068	2.9547	2.9547	2.1724	3.3311	4.4582	4.4582
C3	1.5216	2.3647		2.5427	2.5427	2.3023	1.3496	3.4798	3.4798	3.4068	1.0814	2.9547	2.9547	3.3311	2.1724	4.4582	4.4582
C4	1.5216	2.5427	2.5427		2.3647	3.4798	3.4798	1.3496	2.3023	2.9547	2.9547	1.0814	3.4068	4.4582	4.4582	2.1724	3.3311
C5	1.5216	2.5427	2.5427	2.3647		3.4798	3.4798	2.3023	1.3496	2.9547	2.9547	3.4068	1.0814	4.4582	4.4582	3.3311	2.1724
C6	2.3494	1.3496	2.3023	3.4798	3.4798		1.4712	4.5823	4.5823	2.1883	3.3588	3.6731	3.6731	1.0826	2.2670	5.5711	5.5711
C7	2.3494	2.3023	1.3496	3.4798	3.4798	1.4712		4.5823	4.5823	3.3588	2.1883	3.6731	3.6731	2.2670	1.0826	5.5711	5.5711
C8	2.3494	3.4798	3.4798	1.3496	2.3023	4.5823	4.5823		1.4712	3.6731	3.6731	2.1883	3.3588	5.5711	5.5711	1.0826	2.2670
C9	2.3494	3.4798	3.4798	2.3023	1.3496	4.5823	4.5823	1.4712		3.6731	3.6731	3.3588	2.1883	5.5711	5.5711	2.2670	1.0826
H10	2.2899	1.0814	3.4068	2.9547	2.9547	2.1883	3.3588	3.6731	3.6731		4.4136	3.3518	3.3518	2.6552	4.3533	4.5431	4.5431
H11	2.2899	3.4068	1.0814	2.9547	2.9547	3.3588	2.1883	3.6731	3.6731	4.4136		3.3518	3.3518	4.3533	2.6552	4.5431	4.5431
H12	2.2899	2.9547	2.9547	1.0814	3.4068	3.6731	3.6731	2.1883	3.3588	3.3518	3.3518		4.4136	4.5431	4.5431	2.6552	4.3533
H13	2.2899	2.9547	2.9547	3.4068	1.0814	3.6731	3.6731	3.3588	2.1883	3.3518	3.3518	4.4136		4.5431	4.5431	4.3533	2.6552
H14	3.4024	2.1724	3.3311	4.4582	4.4582	1.0826	2.2670	5.5711	5.5711	2.6552	4.3533	4.5431	4.5431		2.6966	6.5322	6.5322
H15	3.4024	3.3311	2.1724	4.4582	4.4582	2.2670	1.0826	5.5711	5.5711	4.3533	2.6552	4.5431	4.5431	2.6966		6.5322	6.5322
H16	3.4024	4.4582	4.4582	2.1724	3.3311	5.5711	5.5711	1.0826	2.2670	4.5431	4.5431	2.6552	4.3533	6.5322	6.5322		2.6966
H17	3.4024	4.4582	4.4582	3.3311	2.1724	5.5711	5.5711	2.2670	1.0826	4.5431	4.5431	4.3533	2.6552	6.5322	6.5322	2.6966

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	109.677	C1	C2	H10	122.307
C1	C3	C7	109.677	C1	C3	H11	122.307
C1	C4	C8	109.677	C1	C4	H12	122.307
C1	C5	C9	109.677	C1	C5	H13	122.307
C2	C1	C3	101.982	C2	C1	C4	113.341
C2	C1	C5	113.341	C2	C6	C7	109.332
C2	C6	H14	126.200	C3	C1	C4	113.341
C3	C1	C5	113.341	C3	C7	C6	109.332
C3	C7	H15	126.200	C4	C1	C5	101.982
C4	C8	C9	109.332	C4	C8	H16	126.200
C5	C9	C8	109.332	C5	C9	H17	126.200
C6	C2	H10	128.016	C6	C7	H15	124.468
C7	C3	H11	128.016	C7	C6	H14	124.468
C8	C4	H12	128.016	C8	C9	H17	124.468
C9	C5	H13	128.016	C9	C8	H16	124.468

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.371
2	C	-0.080
3	C	-0.080
4	C	-0.080
5	C	-0.080
6	C	-0.172
7	C	-0.172
8	C	-0.172
9	C	-0.172
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.168
15	H	0.168
16	H	0.168
17	H	0.168

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.778	0.000	0.000
y	0.000	-51.778	0.000
z	0.000	0.000	-46.978

Traceless
	x	y	z
x	-2.400	0.000	0.000
y	0.000	-2.400	0.000
z	0.000	0.000	4.801

Polar
3z²-r²	9.601
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	9.106	0.000	0.000
y	0.000	9.106	0.000
z	0.000	0.000	17.882

<r²> (average value of r²) Å²

<r²>	286.664
(<r²>)^1/2	16.931

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

using model chemistry: HSEh1PBE/6-31G

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/6-31G

States and conformations

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