CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-345.609465
Energy at 298.15K	-345.617130
HF Energy	-345.609465
Nuclear repulsion energy	391.218940

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3189	3171	0.00
2	A₁	3155	3138	0.00
3	A₁	1495	1487	0.00
4	A₁	1348	1340	0.00
5	A₁	1107	1101	0.00
6	A₁	946	941	0.00
7	A₁	838	834	0.00
8	A₁	428	425	0.00
9	A₂	918	913	0.00
10	A₂	701	697	0.00
11	A₂	513	510	0.00
12	B₁	923	918	0.00
13	B₁	744	740	0.00
14	B₁	612	608	0.00
15	B₁	223	222	0.00
16	B₂	3187	3170	16.02
17	B₂	3155	3137	16.78
18	B₂	1471	1463	8.14
19	B₂	1343	1335	0.06
20	B₂	1172	1165	3.55
21	B₂	1037	1031	16.15
22	B₂	927	922	13.74
23	B₂	816	811	16.40
24	E	3181	3163	11.14
24	E	3181	3163	11.14
25	E	3143	3125	6.72
25	E	3143	3125	6.72
26	E	1564	1555	0.53
26	E	1564	1555	0.53
27	E	1287	1280	1.79
27	E	1287	1280	1.79
28	E	1119	1113	1.22
28	E	1119	1113	1.22
29	E	1027	1022	10.40
29	E	1027	1022	10.40
30	E	921	916	0.13
30	E	921	916	0.13
31	E	817	813	0.03
31	E	817	813	0.03
32	E	728	724	75.69
32	E	728	724	75.69
33	E	498	495	1.79
33	E	498	495	1.79
34	E	97	97	1.05
34	E	97	97	1.05

Unscaled Zero Point Vibrational Energy (zpe) 29504.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 29342.2 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 BLYP/3-21G

A	B	C
0.13679	0.04304	0.04304

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

Geometric Data calculated at BLYP/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	1.200	0.970
C3	0.000	-1.200	0.970
C4	1.200	0.000	-0.970
C5	-1.200	0.000	-0.970
C6	0.000	0.746	2.251
C7	0.000	-0.746	2.251
C8	0.746	0.000	-2.251
C9	-0.746	0.000	-2.251
H10	0.000	2.228	0.618
H11	0.000	-2.228	0.618
H12	2.228	0.000	-0.618
H13	-2.228	0.000	-0.618
H14	0.000	1.356	3.153
H15	0.000	-1.356	3.153
H16	1.356	0.000	-3.153
H17	-1.356	0.000	-3.153

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5427	1.5427	1.5427	1.5427	2.3718	2.3718	2.3718	2.3718	2.3119	2.3119	2.3119	2.3119	3.4320	3.4320	3.4320	3.4320
C2	1.5427		2.3995	2.5771	2.5771	1.3595	2.3300	3.5175	3.5175	1.0865	3.4455	2.9873	2.9873	2.1884	3.3613	4.5027	4.5027
C3	1.5427	2.3995		2.5771	2.5771	2.3300	1.3595	3.5175	3.5175	3.4455	1.0865	2.9873	2.9873	3.3613	2.1884	4.5027	4.5027
C4	1.5427	2.5771	2.5771		2.3995	3.5175	3.5175	1.3595	2.3300	2.9873	2.9873	1.0865	3.4455	4.5027	4.5027	2.1884	3.3613
C5	1.5427	2.5771	2.5771	2.3995		3.5175	3.5175	2.3300	1.3595	2.9873	2.9873	3.4455	1.0865	4.5027	4.5027	3.3613	2.1884
C6	2.3718	1.3595	2.3300	3.5175	3.5175		1.4922	4.6248	4.6248	2.2052	3.3928	3.7086	3.7086	1.0884	2.2875	5.6214	5.6214
C7	2.3718	2.3300	1.3595	3.5175	3.5175	1.4922		4.6248	4.6248	3.3928	2.2052	3.7086	3.7086	2.2875	1.0884	5.6214	5.6214
C8	2.3718	3.5175	3.5175	1.3595	2.3300	4.6248	4.6248		1.4922	3.7086	3.7086	2.2052	3.3928	5.6214	5.6214	1.0884	2.2875
C9	2.3718	3.5175	3.5175	2.3300	1.3595	4.6248	4.6248	1.4922		3.7086	3.7086	3.3928	2.2052	5.6214	5.6214	2.2875	1.0884
H10	2.3119	1.0865	3.4455	2.9873	2.9873	2.2052	3.3928	3.7086	3.7086		4.4555	3.3844	3.3844	2.6801	4.3897	4.5849	4.5849
H11	2.3119	3.4455	1.0865	2.9873	2.9873	3.3928	2.2052	3.7086	3.7086	4.4555		3.3844	3.3844	4.3897	2.6801	4.5849	4.5849
H12	2.3119	2.9873	2.9873	1.0865	3.4455	3.7086	3.7086	2.2052	3.3928	3.3844	3.3844		4.4555	4.5849	4.5849	2.6801	4.3897
H13	2.3119	2.9873	2.9873	3.4455	1.0865	3.7086	3.7086	3.3928	2.2052	3.3844	3.3844	4.4555		4.5849	4.5849	4.3897	2.6801
H14	3.4320	2.1884	3.3613	4.5027	4.5027	1.0884	2.2875	5.6214	5.6214	2.6801	4.3897	4.5849	4.5849		2.7127	6.5906	6.5906
H15	3.4320	3.3613	2.1884	4.5027	4.5027	2.2875	1.0884	5.6214	5.6214	4.3897	2.6801	4.5849	4.5849	2.7127		6.5906	6.5906
H16	3.4320	4.5027	4.5027	2.1884	3.3613	5.6214	5.6214	1.0884	2.2875	4.5849	4.5849	2.6801	4.3897	6.5906	6.5906		2.7127
H17	3.4320	4.5027	4.5027	3.3613	2.1884	5.6214	5.6214	2.2875	1.0884	4.5849	4.5849	4.3897	2.6801	6.5906	6.5906	2.7127

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	109.458	C1	C2	H10	122.160
C1	C3	C7	109.458	C1	C3	H11	122.160
C1	C4	C8	109.458	C1	C4	H12	122.160
C1	C5	C9	109.458	C1	C5	H13	122.160
C2	C1	C3	102.097	C2	C1	C4	113.279
C2	C1	C5	113.279	C2	C6	C7	109.493
C2	C6	H14	126.405	C3	C1	C4	113.279
C3	C1	C5	113.279	C3	C7	C6	109.493
C3	C7	H15	126.405	C4	C1	C5	102.097
C4	C8	C9	109.493	C4	C8	H16	126.405
C5	C9	C8	109.493	C5	C9	H17	126.405
C6	C2	H10	128.382	C6	C7	H15	124.102
C7	C3	H11	128.382	C7	C6	H14	124.102
C8	C4	H12	128.382	C8	C9	H17	124.102
C9	C5	H13	128.382	C9	C8	H16	124.102

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.294
2	C	-0.084
3	C	-0.084
4	C	-0.084
5	C	-0.084
6	C	-0.170
7	C	-0.170
8	C	-0.170
9	C	-0.170
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.169
14	H	0.159
15	H	0.159
16	H	0.159
17	H	0.159

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.322	0.000	0.000
y	0.000	-52.322	0.000
z	0.000	0.000	-47.487

Traceless
	x	y	z
x	-2.418	0.000	0.000
y	0.000	-2.418	0.000
z	0.000	0.000	4.835

Polar
3z²-r²	9.670
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	8.812	0.000	0.000
y	0.000	8.812	0.000
z	0.000	0.000	17.852

<r²> (average value of r²) Å²

<r²>	292.301
(<r²>)^1/2	17.097

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

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

States and conformations

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