CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-344.250112
Energy at 298.15K	-344.257948
HF Energy	-343.454827
Nuclear repulsion energy	392.020661

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3120	0.00
2	A₁	3239	3091	0.00
3	A₁	1522	1453	0.00
4	A₁	1397	1334	0.00
5	A₁	1152	1100	0.00
6	A₁	955	912	0.00
7	A₁	864	824	0.00
8	A₁	441	421	0.00
9	A₂	891	850	0.00
10	A₂	707	675	0.00
11	A₂	524	500	0.00
12	B₁	898	857	0.00
13	B₁	752	717	0.00
14	B₁	631	602	0.00
15	B₁	228	217	0.00
16	B₂	3267	3119	17.04
17	B₂	3238	3091	7.01
18	B₂	1505	1436	7.02
19	B₂	1397	1334	0.12
20	B₂	1219	1163	3.46
21	B₂	1079	1030	19.60
22	B₂	941	898	7.53
23	B₂	844	806	13.51
24	E	3259	3110	10.32
24	E	3259	3110	10.32
25	E	3229	3082	2.81
25	E	3229	3082	2.81
26	E	1579	1507	0.44
26	E	1579	1507	0.44
27	E	1338	1277	1.75
27	E	1338	1277	1.75
28	E	1165	1112	0.54
28	E	1165	1112	0.54
29	E	1067	1019	9.90
29	E	1067	1019	9.90
30	E	921	879	0.09
30	E	921	879	0.09
31	E	846	807	0.08
31	E	846	807	0.08
32	E	739	705	89.83
32	E	739	705	89.83
33	E	509	486	2.70
33	E	509	486	2.70
34	E	104	99	1.06
34	E	104	99	1.06

Unscaled Zero Point Vibrational Energy (zpe) 30234.6 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 28858.9 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 MP2/3-21G

A	B	C
0.13716	0.04326	0.04326

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

Geometric Data calculated at MP2/3-21G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.196	0.963
C3	0.000	-1.196	0.963
C4	1.196	0.000	-0.963
C5	-1.196	0.000	-0.963
C6	0.000	0.749	2.247
C7	0.000	-0.749	2.247
C8	0.749	0.000	-2.247
C9	-0.749	0.000	-2.247
H10	0.000	2.221	0.614
H11	0.000	-2.221	0.614
H12	2.221	0.000	-0.614
H13	-2.221	0.000	-0.614
H14	0.000	1.362	3.141
H15	0.000	-1.362	3.141
H16	1.362	0.000	-3.141
H17	-1.362	0.000	-3.141

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5353	1.5353	1.5353	1.5353	2.3687	2.3687	2.3687	2.3687	2.3039	2.3039	2.3039	2.3039	3.4235	3.4235	3.4235	3.4235
C2	1.5353		2.3913	2.5631	2.5631	1.3595	2.3303	3.5066	3.5066	1.0830	3.4342	2.9744	2.9744	2.1843	3.3590	4.4864	4.4864
C3	1.5353	2.3913		2.5631	2.5631	2.3303	1.3595	3.5066	3.5066	3.4342	1.0830	2.9744	2.9744	3.3590	2.1843	4.4864	4.4864
C4	1.5353	2.5631	2.5631		2.3913	3.5066	3.5066	1.3595	2.3303	2.9744	2.9744	1.0830	3.4342	4.4864	4.4864	2.1843	3.3590
C5	1.5353	2.5631	2.5631	2.3913		3.5066	3.5066	2.3303	1.3595	2.9744	2.9744	3.4342	1.0830	4.4864	4.4864	3.3590	2.1843
C6	2.3687	1.3595	2.3303	3.5066	3.5066		1.4980	4.6174	4.6174	2.1987	3.3894	3.6982	3.6982	1.0836	2.2920	5.6078	5.6078
C7	2.3687	2.3303	1.3595	3.5066	3.5066	1.4980		4.6174	4.6174	3.3894	2.1987	3.6982	3.6982	2.2920	1.0836	5.6078	5.6078
C8	2.3687	3.5066	3.5066	1.3595	2.3303	4.6174	4.6174		1.4980	3.6982	3.6982	2.1987	3.3894	5.6078	5.6078	1.0836	2.2920
C9	2.3687	3.5066	3.5066	2.3303	1.3595	4.6174	4.6174	1.4980		3.6982	3.6982	3.3894	2.1987	5.6078	5.6078	2.2920	1.0836
H10	2.3039	1.0830	3.4342	2.9744	2.9744	2.1987	3.3894	3.6982	3.6982		4.4414	3.3718	3.3718	2.6695	4.3841	4.5698	4.5698
H11	2.3039	3.4342	1.0830	2.9744	2.9744	3.3894	2.1987	3.6982	3.6982	4.4414		3.3718	3.3718	4.3841	2.6695	4.5698	4.5698
H12	2.3039	2.9744	2.9744	1.0830	3.4342	3.6982	3.6982	2.1987	3.3894	3.3718	3.3718		4.4414	4.5698	4.5698	2.6695	4.3841
H13	2.3039	2.9744	2.9744	3.4342	1.0830	3.6982	3.6982	3.3894	2.1987	3.3718	3.3718	4.4414		4.5698	4.5698	4.3841	2.6695
H14	3.4235	2.1843	3.3590	4.4864	4.4864	1.0836	2.2920	5.6078	5.6078	2.6695	4.3841	4.5698	4.5698		2.7230	6.5706	6.5706
H15	3.4235	3.3590	2.1843	4.4864	4.4864	2.2920	1.0836	5.6078	5.6078	4.3841	2.6695	4.5698	4.5698	2.7230		6.5706	6.5706
H16	3.4235	4.4864	4.4864	2.1843	3.3590	5.6078	5.6078	1.0836	2.2920	4.5698	4.5698	2.6695	4.3841	6.5706	6.5706		2.7230
H17	3.4235	4.4864	4.4864	3.3590	2.1843	5.6078	5.6078	2.2920	1.0836	4.5698	4.5698	4.3841	2.6695	6.5706	6.5706	2.7230

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	109.672	C1	C2	H10	122.321
C1	C3	C7	109.672	C1	C3	H11	122.321
C1	C4	C8	109.672	C1	C4	H12	122.321
C1	C5	C9	109.672	C1	C5	H13	122.321
C2	C1	C3	102.297	C2	C1	C4	113.173
C2	C1	C5	113.173	C2	C6	C7	109.180
C2	C6	H14	126.403	C3	C1	C4	113.173
C3	C1	C5	113.173	C3	C7	C6	109.180
C3	C7	H15	126.403	C4	C1	C5	102.297
C4	C8	C9	109.180	C4	C8	H16	126.403
C5	C9	C8	109.180	C5	C9	H17	126.403
C6	C2	H10	128.007	C6	C7	H15	124.418
C7	C3	H11	128.007	C7	C6	H14	124.418
C8	C4	H12	128.007	C8	C9	H17	124.418
C9	C5	H13	128.007	C9	C8	H16	124.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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