CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-346.779841
Energy at 298.15K	-346.787814
HF Energy	-345.489902
Nuclear repulsion energy	396.049596

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 QCISD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3122	0.00
2	A₁	3243	3098	0.00
3	A₁	1607	1535	0.00
4	A₁	1416	1353	0.00
5	A₁	1126	1075	0.00
6	A₁	1005	960	0.00
7	A₁	877	838	0.00
8	A₁	445	425	0.00
9	A₂	946	904	0.00
10	A₂	700	669	0.00
11	A₂	519	496	0.00
12	B₁	947	905	0.00
13	B₁	748	715	0.00
14	B₁	616	588	0.00
15	B₁	217	208	0.00
16	B₂	3267	3121	17.51
17	B₂	3242	3097	10.99
18	B₂	1595	1523	8.53
19	B₂	1421	1358	0.10
20	B₂	1222	1168	4.52
21	B₂	1075	1027	7.17
22	B₂	989	945	11.67
23	B₂	834	797	7.27
24	E	3260	3114	14.01
24	E	3260	3114	14.01
25	E	3234	3089	2.34
25	E	3234	3089	2.34
26	E	1657	1583	0.08
26	E	1657	1583	0.08
27	E	1330	1271	0.24
27	E	1330	1271	0.24
28	E	1177	1124	0.80
28	E	1177	1124	0.80
29	E	1109	1059	9.84
29	E	1109	1059	9.84
30	E	940	898	0.10
30	E	940	898	0.10
31	E	822	785	0.77
31	E	822	785	0.77
32	E	740	707	84.92
32	E	740	707	84.92
33	E	509	486	4.04
33	E	509	486	4.04
34	E	128	122	0.78
34	E	128	122	0.78

Unscaled Zero Point Vibrational Energy (zpe) 30566.4 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 29200.1 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 QCISD/TZVP

A	B	C
0.14043	0.04412	0.04412

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

Geometric Data calculated at QCISD/TZVP

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.179	0.955
C3	0.000	-1.179	0.955
C4	1.179	0.000	-0.955
C5	-1.179	0.000	-0.955
C6	0.000	0.740	2.225
C7	0.000	-0.740	2.225
C8	0.740	0.000	-2.225
C9	-0.740	0.000	-2.225
H10	0.000	2.205	0.613
H11	0.000	-2.205	0.613
H12	2.205	0.000	-0.613
H13	-2.205	0.000	-0.613
H14	0.000	1.355	3.114
H15	0.000	-1.355	3.114
H16	1.355	0.000	-3.114
H17	-1.355	0.000	-3.114

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5178	1.5178	1.5178	1.5178	2.3448	2.3448	2.3448	2.3448	2.2881	2.2881	2.2881	2.2881	3.3964	3.3964	3.3964	3.3964
C2	1.5178		2.3588	2.5363	2.5363	1.3436	2.3013	3.4717	3.4717	1.0810	3.4013	2.9512	2.9512	2.1662	3.3294	4.4486	4.4486
C3	1.5178	2.3588		2.5363	2.5363	2.3013	1.3436	3.4717	3.4717	3.4013	1.0810	2.9512	2.9512	3.3294	2.1662	4.4486	4.4486
C4	1.5178	2.5363	2.5363		2.3588	3.4717	3.4717	1.3436	2.3013	2.9512	2.9512	1.0810	3.4013	4.4486	4.4486	2.1662	3.3294
C5	1.5178	2.5363	2.5363	2.3588		3.4717	3.4717	2.3013	1.3436	2.9512	2.9512	3.4013	1.0810	4.4486	4.4486	3.3294	2.1662
C6	2.3448	1.3436	2.3013	3.4717	3.4717		1.4799	4.5714	4.5714	2.1783	3.3571	3.6688	3.6688	1.0814	2.2760	5.5581	5.5581
C7	2.3448	2.3013	1.3436	3.4717	3.4717	1.4799		4.5714	4.5714	3.3571	2.1783	3.6688	3.6688	2.2760	1.0814	5.5581	5.5581
C8	2.3448	3.4717	3.4717	1.3436	2.3013	4.5714	4.5714		1.4799	3.6688	3.6688	2.1783	3.3571	5.5581	5.5581	1.0814	2.2760
C9	2.3448	3.4717	3.4717	2.3013	1.3436	4.5714	4.5714	1.4799		3.6688	3.6688	3.3571	2.1783	5.5581	5.5581	2.2760	1.0814
H10	2.2881	1.0810	3.4013	2.9512	2.9512	2.1783	3.3571	3.6688	3.6688		4.4092	3.3499	3.3499	2.6420	4.3509	4.5373	4.5373
H11	2.2881	3.4013	1.0810	2.9512	2.9512	3.3571	2.1783	3.6688	3.6688	4.4092		3.3499	3.3499	4.3509	2.6420	4.5373	4.5373
H12	2.2881	2.9512	2.9512	1.0810	3.4013	3.6688	3.6688	2.1783	3.3571	3.3499	3.3499		4.4092	4.5373	4.5373	2.6420	4.3509
H13	2.2881	2.9512	2.9512	3.4013	1.0810	3.6688	3.6688	3.3571	2.1783	3.3499	3.3499	4.4092		4.5373	4.5373	4.3509	2.6420
H14	3.3964	2.1662	3.3294	4.4486	4.4486	1.0814	2.2760	5.5581	5.5581	2.6420	4.3509	4.5373	4.5373		2.7102	6.5169	6.5169
H15	3.3964	3.3294	2.1662	4.4486	4.4486	2.2760	1.0814	5.5581	5.5581	4.3509	2.6420	4.5373	4.5373	2.7102		6.5169	6.5169
H16	3.3964	4.4486	4.4486	2.1662	3.3294	5.5581	5.5581	1.0814	2.2760	4.5373	4.5373	2.6420	4.3509	6.5169	6.5169		2.7102
H17	3.3964	4.4486	4.4486	3.3294	2.1662	5.5581	5.5581	2.2760	1.0814	4.5373	4.5373	4.3509	2.6420	6.5169	6.5169	2.7102

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	109.917	C1	C2	H10	122.509
C1	C3	C7	109.917	C1	C3	H11	122.509
C1	C4	C8	109.917	C1	C4	H12	122.509
C1	C5	C9	109.917	C1	C5	H13	122.509
C2	C1	C3	101.983	C2	C1	C4	113.340
C2	C1	C5	113.340	C2	C6	C7	109.092
C2	C6	H14	126.236	C3	C1	C4	113.340
C3	C1	C5	113.340	C3	C7	C6	109.092
C3	C7	H15	126.236	C4	C1	C5	101.983
C4	C8	C9	109.092	C4	C8	H16	126.236
C5	C9	C8	109.092	C5	C9	H17	126.236
C6	C2	H10	127.574	C6	C7	H15	124.672
C7	C3	H11	127.574	C7	C6	H14	124.672
C8	C4	H12	127.574	C8	C9	H17	124.672
C9	C5	H13	127.574	C9	C8	H16	124.672

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: QCISD/TZVP

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: QCISD/TZVP

States and conformations

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