CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-345.325036
Energy at 298.15K	-345.332688
HF Energy	-345.325036
Nuclear repulsion energy	392.700154

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3175	0.00
2	A₁	3170	3141	0.00
3	A₁	1507	1494	0.00
4	A₁	1345	1333	0.00
5	A₁	1098	1088	0.00
6	A₁	967	958	0.00
7	A₁	851	843	0.00
8	A₁	433	429	0.00
9	A₂	918	910	0.00
10	A₂	702	696	0.00
11	A₂	513	508	0.00
12	B₁	924	915	0.00
13	B₁	746	739	0.00
14	B₁	612	607	0.00
15	B₁	223	221	0.00
16	B₂	3203	3174	13.35
17	B₂	3169	3140	9.56
18	B₂	1484	1471	8.66
19	B₂	1343	1330	0.06
20	B₂	1182	1171	6.93
21	B₂	1046	1036	17.29
22	B₂	945	937	17.84
23	B₂	825	818	13.79
24	E	3196	3167	5.82
24	E	3196	3167	5.82
25	E	3157	3128	6.07
25	E	3157	3128	6.07
26	E	1571	1556	0.92
26	E	1571	1556	0.92
27	E	1279	1267	2.18
27	E	1279	1267	2.18
28	E	1118	1107	0.94
28	E	1118	1107	0.94
29	E	1046	1036	11.09
29	E	1046	1036	11.09
30	E	921	912	0.32
30	E	921	912	0.32
31	E	820	813	0.44
31	E	820	813	0.44
32	E	732	725	89.24
32	E	732	725	89.24
33	E	501	497	2.25
33	E	501	497	2.25
34	E	83	82	1.21
34	E	83	82	1.21

Unscaled Zero Point Vibrational Energy (zpe) 29628.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 29358.6 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 PBEPBE/3-21G

A	B	C
0.13771	0.04349	0.04349

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

Geometric Data calculated at PBEPBE/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	1.195	0.958
C3	0.000	-1.195	0.958
C4	1.195	0.000	-0.958
C5	-1.195	0.000	-0.958
C6	0.000	0.743	2.241
C7	0.000	-0.743	2.241
C8	0.743	0.000	-2.241
C9	-0.743	0.000	-2.241
H10	0.000	2.223	0.601
H11	0.000	-2.223	0.601
H12	2.223	0.000	-0.601
H13	-2.223	0.000	-0.601
H14	0.000	1.356	3.142
H15	0.000	-1.356	3.142
H16	1.356	0.000	-3.142
H17	-1.356	0.000	-3.142

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5321	1.5321	1.5321	1.5321	2.3609	2.3609	2.3609	2.3609	2.3032	2.3032	2.3032	2.3032	3.4223	3.4223	3.4223	3.4223
C2	1.5321		2.3906	2.5558	2.5558	1.3599	2.3241	3.4953	3.4953	1.0882	3.4371	2.9673	2.9673	2.1896	3.3584	4.4814	4.4814
C3	1.5321	2.3906		2.5558	2.5558	2.3241	1.3599	3.4953	3.4953	3.4371	1.0882	2.9673	2.9673	3.3584	2.1896	4.4814	4.4814
C4	1.5321	2.5558	2.5558		2.3906	3.4953	3.4953	1.3599	2.3241	2.9673	2.9673	1.0882	3.4371	4.4814	4.4814	2.1896	3.3584
C5	1.5321	2.5558	2.5558	2.3906		3.4953	3.4953	2.3241	1.3599	2.9673	2.9673	3.4371	1.0882	4.4814	4.4814	3.3584	2.1896
C6	2.3609	1.3599	2.3241	3.4953	3.4953		1.4860	4.6034	4.6034	2.2089	3.3892	3.6842	3.6842	1.0901	2.2845	5.6008	5.6008
C7	2.3609	2.3241	1.3599	3.4953	3.4953	1.4860		4.6034	4.6034	3.3892	2.2089	3.6842	3.6842	2.2845	1.0901	5.6008	5.6008
C8	2.3609	3.4953	3.4953	1.3599	2.3241	4.6034	4.6034		1.4860	3.6842	3.6842	2.2089	3.3892	5.6008	5.6008	1.0901	2.2845
C9	2.3609	3.4953	3.4953	2.3241	1.3599	4.6034	4.6034	1.4860		3.6842	3.6842	3.3892	2.2089	5.6008	5.6008	2.2845	1.0901
H10	2.3032	1.0882	3.4371	2.9673	2.9673	2.2089	3.3892	3.6842	3.6842		4.4465	3.3664	3.3664	2.6846	4.3896	4.5603	4.5603
H11	2.3032	3.4371	1.0882	2.9673	2.9673	3.3892	2.2089	3.6842	3.6842	4.4465		3.3664	3.3664	4.3896	2.6846	4.5603	4.5603
H12	2.3032	2.9673	2.9673	1.0882	3.4371	3.6842	3.6842	2.2089	3.3892	3.3664	3.3664		4.4465	4.5603	4.5603	2.6846	4.3896
H13	2.3032	2.9673	2.9673	3.4371	1.0882	3.6842	3.6842	3.3892	2.2089	3.3664	3.3664	4.4465		4.5603	4.5603	4.3896	2.6846
H14	3.4223	2.1896	3.3584	4.4814	4.4814	1.0901	2.2845	5.6008	5.6008	2.6846	4.3896	4.5603	4.5603		2.7125	6.5704	6.5704
H15	3.4223	3.3584	2.1896	4.4814	4.4814	2.2845	1.0901	5.6008	5.6008	4.3896	2.6846	4.5603	4.5603	2.7125		6.5704	6.5704
H16	3.4223	4.4814	4.4814	2.1896	3.3584	5.6008	5.6008	1.0901	2.2845	4.5603	4.5603	2.6846	4.3896	6.5704	6.5704		2.7125
H17	3.4223	4.4814	4.4814	3.3584	2.1896	5.6008	5.6008	2.2845	1.0901	4.5603	4.5603	4.3896	2.6846	6.5704	6.5704	2.7125

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	109.299	C1	C2	H10	122.119
C1	C3	C7	109.299	C1	C3	H11	122.119
C1	C4	C8	109.299	C1	C4	H12	122.119
C1	C5	C9	109.299	C1	C5	H13	122.119
C2	C1	C3	102.549	C2	C1	C4	113.039
C2	C1	C5	113.039	C2	C6	C7	109.427
C2	C6	H14	126.339	C3	C1	C4	113.039
C3	C1	C5	113.039	C3	C7	C6	109.427
C3	C7	H15	126.339	C4	C1	C5	102.549
C4	C8	C9	109.427	C4	C8	H16	126.339
C5	C9	C8	109.427	C5	C9	H17	126.339
C6	C2	H10	128.583	C6	C7	H15	124.235
C7	C3	H11	128.583	C7	C6	H14	124.235
C8	C4	H12	128.583	C8	C9	H17	124.235
C9	C5	H13	128.583	C9	C8	H16	124.235

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.373
2	C	-0.097
3	C	-0.097
4	C	-0.097
5	C	-0.097
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	C	-0.206
10	H	0.203
11	H	0.203
12	H	0.203
13	H	0.203
14	H	0.192
15	H	0.192
16	H	0.192
17	H	0.192

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.149	0.000	0.000
y	0.000	-52.149	0.000
z	0.000	0.000	-46.940

Traceless
	x	y	z
x	-2.605	0.000	0.000
y	0.000	-2.605	0.000
z	0.000	0.000	5.209

Polar
3z²-r²	10.419
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	8.800	0.000	0.000
y	0.000	8.800	0.000
z	0.000	0.000	17.767

<r²> (average value of r²) Å²

<r²>	289.663
(<r²>)^1/2	17.019

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

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

States and conformations

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