CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-55.019978
Energy at 298.15K	-55.027631
HF Energy	-53.944982
Nuclear repulsion energy	195.311573

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	3090	0.00
2	A₁	3226	3063	0.00
3	A₁	1559	1480	0.00
4	A₁	1392	1322	0.00
5	A₁	1097	1042	0.00
6	A₁	1027	975	0.00
7	A₁	865	821	0.00
8	A₁	435	413	0.00
9	A₂	912	866	0.00
10	A₂	721	685	0.00
11	A₂	508	482	0.00
12	B₁	917	871	0.00
13	B₁	769	730	0.00
14	B₁	604	573	0.00
15	B₁	217	206	0.00
16	B₂	3251	3087	23.11
17	B₂	3223	3060	4.56
18	B₂	1549	1471	9.89
19	B₂	1403	1332	1.41
20	B₂	1211	1149	9.43
21	B₂	1067	1013	10.02
22	B₂	1007	956	22.34
23	B₂	809	768	7.43
24	E	3246	3082	13.10
24	E	3246	3082	13.10
25	E	3213	3051	3.06
25	E	3213	3051	3.06
26	E	1607	1526	0.00
26	E	1607	1526	0.00
27	E	1293	1228	0.85
27	E	1293	1228	0.85
28	E	1170	1111	1.31
28	E	1170	1111	1.31
29	E	1081	1026	11.93
29	E	1081	1026	11.93
30	E	925	879	0.71
30	E	925	879	0.71
31	E	800	759	2.95
31	E	800	759	2.95
32	E	772	733	126.86
32	E	772	733	126.86
33	E	507	481	2.01
33	E	507	481	2.01
34	E	76	72	1.18
34	E	76	72	1.18

Unscaled Zero Point Vibrational Energy (zpe) 30201.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 28673.3 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/CEP-31G*

A	B	C
0.13769	0.04329	0.04329

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

Geometric Data calculated at MP2/CEP-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	1.192	0.947
C3	0.000	-1.192	0.947
C4	1.192	0.000	-0.947
C5	-1.192	0.000	-0.947
C6	0.000	0.745	2.253
C7	0.000	-0.745	2.253
C8	0.745	0.000	-2.253
C9	-0.745	0.000	-2.253
H10	0.000	2.227	0.594
H11	0.000	-2.227	0.594
H12	2.227	0.000	-0.594
H13	-2.227	0.000	-0.594
H14	0.000	1.374	3.149
H15	0.000	-1.374	3.149
H16	1.374	0.000	-3.149
H17	-1.374	0.000	-3.149

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5227	1.5227	1.5227	1.5227	2.3733	2.3733	2.3733	2.3733	2.3052	2.3052	2.3052	2.3052	3.4356	3.4356	3.4356	3.4356
C2	1.5227		2.3842	2.5362	2.5362	1.3806	2.3359	3.4959	3.4959	1.0938	3.4376	2.9594	2.9594	2.2088	3.3812	4.4819	4.4819
C3	1.5227	2.3842		2.5362	2.5362	2.3359	1.3806	3.4959	3.4959	3.4376	1.0938	2.9594	2.9594	3.3812	2.2088	4.4819	4.4819
C4	1.5227	2.5362	2.5362		2.3842	3.4959	3.4959	1.3806	2.3359	2.9594	2.9594	1.0938	3.4376	4.4819	4.4819	2.2088	3.3812
C5	1.5227	2.5362	2.5362	2.3842		3.4959	3.4959	2.3359	1.3806	2.9594	2.9594	3.4376	1.0938	4.4819	4.4819	3.3812	2.2088
C6	2.3733	1.3806	2.3359	3.4959	3.4959		1.4891	4.6283	4.6283	2.2253	3.4038	3.6911	3.6911	1.0946	2.3003	5.6238	5.6238
C7	2.3733	2.3359	1.3806	3.4959	3.4959	1.4891		4.6283	4.6283	3.4038	2.2253	3.6911	3.6911	2.3003	1.0946	5.6238	5.6238
C8	2.3733	3.4959	3.4959	1.3806	2.3359	4.6283	4.6283		1.4891	3.6911	3.6911	2.2253	3.4038	5.6238	5.6238	1.0946	2.3003
C9	2.3733	3.4959	3.4959	2.3359	1.3806	4.6283	4.6283	1.4891		3.6911	3.6911	3.4038	2.2253	5.6238	5.6238	2.3003	1.0946
H10	2.3052	1.0938	3.4376	2.9594	2.9594	2.2253	3.4038	3.6911	3.6911		4.4546	3.3666	3.3666	2.6932	4.4157	4.5671	4.5671
H11	2.3052	3.4376	1.0938	2.9594	2.9594	3.4038	2.2253	3.6911	3.6911	4.4546		3.3666	3.3666	4.4157	2.6932	4.5671	4.5671
H12	2.3052	2.9594	2.9594	1.0938	3.4376	3.6911	3.6911	2.2253	3.4038	3.3666	3.3666		4.4546	4.5671	4.5671	2.6932	4.4157
H13	2.3052	2.9594	2.9594	3.4376	1.0938	3.6911	3.6911	3.4038	2.2253	3.3666	3.3666	4.4546		4.5671	4.5671	4.4157	2.6932
H14	3.4356	2.2088	3.3812	4.4819	4.4819	1.0946	2.3003	5.6238	5.6238	2.6932	4.4157	4.5671	4.5671		2.7489	6.5905	6.5905
H15	3.4356	3.3812	2.2088	4.4819	4.4819	2.3003	1.0946	5.6238	5.6238	4.4157	2.6932	4.5671	4.5671	2.7489		6.5905	6.5905
H16	3.4356	4.4819	4.4819	2.2088	3.3812	5.6238	5.6238	1.0946	2.3003	4.5671	4.5671	2.6932	4.4157	6.5905	6.5905		2.7489
H17	3.4356	4.4819	4.4819	3.3812	2.2088	5.6238	5.6238	2.3003	1.0946	4.5671	4.5671	4.4157	2.6932	6.5905	6.5905	2.7489

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	109.563	C1	C2	H10	122.682
C1	C3	C7	109.563	C1	C3	H11	122.682
C1	C4	C8	109.563	C1	C4	H12	122.682
C1	C5	C9	109.563	C1	C5	H13	122.682
C2	C1	C3	103.049	C2	C1	C4	112.775
C2	C1	C5	112.775	C2	C6	C7	108.913
C2	C6	H14	125.957	C3	C1	C4	112.775
C3	C1	C5	112.775	C3	C7	C6	108.913
C3	C7	H15	125.957	C4	C1	C5	103.049
C4	C8	C9	108.913	C4	C8	H16	125.957
C5	C9	C8	108.913	C5	C9	H17	125.957
C6	C2	H10	127.755	C6	C7	H15	125.131
C7	C3	H11	127.755	C7	C6	H14	125.131
C8	C4	H12	127.755	C8	C9	H17	125.131
C9	C5	H13	127.755	C9	C8	H16	125.131

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/CEP-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: MP2/CEP-31G*

States and conformations

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