CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-347.063121
Energy at 298.15K	-347.071061
HF Energy	-345.499720
Nuclear repulsion energy	399.061023

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=FULL/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3121	0.00
2	A₁	3258	3093	0.00
3	A₁	1556	1477	0.00
4	A₁	1402	1331	0.00
5	A₁	1113	1057	0.00
6	A₁	1030	978	0.00
7	A₁	880	835	0.00
8	A₁	446	423	0.00
9	A₂	946	898	0.00
10	A₂	723	687	0.00
11	A₂	527	500	0.00
12	B₁	950	902	0.00
13	B₁	771	732	0.00
14	B₁	619	588	0.00
15	B₁	219	208	0.00
16	B₂	3286	3120	15.65
17	B₂	3257	3092	1.84
18	B₂	1539	1461	8.68
19	B₂	1407	1335	0.85
20	B₂	1221	1159	10.61
21	B₂	1073	1019	9.42
22	B₂	1007	956	21.92
23	B₂	832	790	6.32
24	E	3278	3112	7.67
24	E	3278	3112	7.67
25	E	3249	3085	2.04
25	E	3249	3085	2.04
26	E	1615	1533	0.03
26	E	1615	1533	0.03
27	E	1306	1240	0.88
27	E	1306	1240	0.88
28	E	1164	1105	0.04
28	E	1164	1105	0.04
29	E	1089	1033	9.70
29	E	1089	1033	9.70
30	E	952	904	0.01
30	E	952	904	0.01
31	E	820	779	1.61
31	E	820	779	1.61
32	E	771	732	81.81
32	E	771	732	81.81
33	E	519	493	1.63
33	E	519	493	1.63
34	E	97	92	0.66
34	E	97	92	0.66

Unscaled Zero Point Vibrational Energy (zpe) 30532.1 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 28987.2 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=FULL/cc-pVTZ

A	B	C
0.14290	0.04487	0.04487

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

Geometric Data calculated at MP2=FULL/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	1.170	0.939
C3	0.000	-1.170	0.939
C4	1.170	0.000	-0.939
C5	-1.170	0.000	-0.939
C6	0.000	0.730	2.210
C7	0.000	-0.730	2.210
C8	0.730	0.000	-2.210
C9	-0.730	0.000	-2.210
H10	0.000	2.190	0.599
H11	0.000	-2.190	0.599
H12	2.190	0.000	-0.599
H13	-2.190	0.000	-0.599
H14	0.000	1.347	3.090
H15	0.000	-1.347	3.090
H16	1.347	0.000	-3.090
H17	-1.347	0.000	-3.090

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5003	1.5003	1.5003	1.5003	2.3277	2.3277	2.3277	2.3277	2.2702	2.2702	2.2702	2.2702	3.3709	3.3709	3.3709	3.3709
C2	1.5003		2.3409	2.5028	2.5028	1.3459	2.2865	3.4378	3.4378	1.0746	3.3775	2.9204	2.9204	2.1587	3.3115	4.4062	4.4062
C3	1.5003	2.3409		2.5028	2.5028	2.2865	1.3459	3.4378	3.4378	3.3775	1.0746	2.9204	2.9204	3.3115	2.1587	4.4062	4.4062
C4	1.5003	2.5028	2.5028		2.3409	3.4378	3.4378	1.3459	2.2865	2.9204	2.9204	1.0746	3.3775	4.4062	4.4062	2.1587	3.3115
C5	1.5003	2.5028	2.5028	2.3409		3.4378	3.4378	2.2865	1.3459	2.9204	2.9204	3.3775	1.0746	4.4062	4.4062	3.3115	2.1587
C6	2.3277	1.3459	2.2865	3.4378	3.4378		1.4595	4.5396	4.5396	2.1747	3.3349	3.6358	3.6358	1.0746	2.2553	5.5174	5.5174
C7	2.3277	2.2865	1.3459	3.4378	3.4378	1.4595		4.5396	4.5396	3.3349	2.1747	3.6358	3.6358	2.2553	1.0746	5.5174	5.5174
C8	2.3277	3.4378	3.4378	1.3459	2.2865	4.5396	4.5396		1.4595	3.6358	3.6358	2.1747	3.3349	5.5174	5.5174	1.0746	2.2553
C9	2.3277	3.4378	3.4378	2.2865	1.3459	4.5396	4.5396	1.4595		3.6358	3.6358	3.3349	2.1747	5.5174	5.5174	2.2553	1.0746
H10	2.2702	1.0746	3.3775	2.9204	2.9204	2.1747	3.3349	3.6358	3.6358		4.3797	3.3203	3.3203	2.6301	4.3262	4.4963	4.4963
H11	2.2702	3.3775	1.0746	2.9204	2.9204	3.3349	2.1747	3.6358	3.6358	4.3797		3.3203	3.3203	4.3262	2.6301	4.4963	4.4963
H12	2.2702	2.9204	2.9204	1.0746	3.3775	3.6358	3.6358	2.1747	3.3349	3.3203	3.3203		4.3797	4.4963	4.4963	2.6301	4.3262
H13	2.2702	2.9204	2.9204	3.3775	1.0746	3.6358	3.6358	3.3349	2.1747	3.3203	3.3203	4.3797		4.4963	4.4963	4.3262	2.6301
H14	3.3709	2.1587	3.3115	4.4062	4.4062	1.0746	2.2553	5.5174	5.5174	2.6301	4.3262	4.4963	4.4963		2.6938	6.4671	6.4671
H15	3.3709	3.3115	2.1587	4.4062	4.4062	2.2553	1.0746	5.5174	5.5174	4.3262	2.6301	4.4963	4.4963	2.6938		6.4671	6.4671
H16	3.3709	4.4062	4.4062	2.1587	3.3115	5.5174	5.5174	1.0746	2.2553	4.4963	4.4963	2.6301	4.3262	6.4671	6.4671		2.6938
H17	3.3709	4.4062	4.4062	3.3115	2.1587	5.5174	5.5174	2.2553	1.0746	4.4963	4.4963	4.3262	2.6301	6.4671	6.4671	2.6938

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	109.615	C1	C2	H10	122.830
C1	C3	C7	109.615	C1	C3	H11	122.830
C1	C4	C8	109.615	C1	C4	H12	122.830
C1	C5	C9	109.615	C1	C5	H13	122.830
C2	C1	C3	102.545	C2	C1	C4	113.042
C2	C1	C5	113.042	C2	C6	C7	109.113
C2	C6	H14	125.836	C3	C1	C4	113.042
C3	C1	C5	113.042	C3	C7	C6	109.113
C3	C7	H15	125.836	C4	C1	C5	102.545
C4	C8	C9	109.113	C4	C8	H16	125.836
C5	C9	C8	109.113	C5	C9	H17	125.836
C6	C2	H10	127.555	C6	C7	H15	125.051
C7	C3	H11	127.555	C7	C6	H14	125.051
C8	C4	H12	127.555	C8	C9	H17	125.051
C9	C5	H13	127.555	C9	C8	H16	125.051

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=FULL/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: MP2=FULL/cc-pVTZ

States and conformations

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