CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-345.610598
Energy at 298.15K	-345.618562
HF Energy	-345.610598
Nuclear repulsion energy	396.407065

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3161	0.00
2	A₁	3268	3127	0.00
3	A₁	1588	1519	0.00
4	A₁	1397	1336	0.00
5	A₁	1138	1088	0.00
6	A₁	993	950	0.00
7	A₁	881	843	0.00
8	A₁	446	427	0.00
9	A₂	982	939	0.00
10	A₂	755	722	0.00
11	A₂	532	509	0.00
12	B₁	987	945	0.00
13	B₁	800	765	0.00
14	B₁	635	607	0.00
15	B₁	230	220	0.00
16	B₂	3302	3159	12.04
17	B₂	3268	3126	7.48
18	B₂	1566	1498	9.33
19	B₂	1397	1336	0.04
20	B₂	1228	1175	7.57
21	B₂	1082	1035	18.70
22	B₂	973	931	15.38
23	B₂	853	816	12.50
24	E	3296	3153	4.85
24	E	3296	3153	4.85
25	E	3255	3114	6.10
25	E	3255	3114	6.10
26	E	1649	1577	0.94
26	E	1649	1577	0.94
27	E	1330	1272	1.82
27	E	1330	1272	1.82
28	E	1162	1111	0.27
28	E	1162	1111	0.27
29	E	1092	1045	12.42
29	E	1092	1045	12.42
30	E	986	943	0.06
30	E	986	943	0.06
31	E	846	809	0.18
31	E	846	809	0.18
32	E	770	737	97.15
32	E	770	737	97.15
33	E	519	496	2.54
33	E	519	496	2.54
34	E	86	82	1.32
34	E	86	82	1.32

Unscaled Zero Point Vibrational Energy (zpe) 30791.0 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29457.8 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 B1B95/3-21G

A	B	C
0.14012	0.04431	0.04431

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

Geometric Data calculated at B1B95/3-21G

Point Group is D_2d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.000
C2	0.000	1.184	0.951
C3	0.000	-1.184	0.951
C4	1.184	0.000	-0.951
C5	-1.184	0.000	-0.951
C6	0.000	0.739	2.219
C7	0.000	-0.739	2.219
C8	0.739	0.000	-2.219
C9	-0.739	0.000	-2.219
H10	0.000	2.202	0.598
H11	0.000	-2.202	0.598
H12	2.202	0.000	-0.598
H13	-2.202	0.000	-0.598
H14	0.000	1.346	3.111
H15	0.000	-1.346	3.111
H16	1.346	0.000	-3.111
H17	-1.346	0.000	-3.111

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5186	1.5186	1.5186	1.5186	2.3388	2.3388	2.3388	2.3388	2.2819	2.2819	2.2819	2.2819	3.3897	3.3897	3.3897	3.3897
C2	1.5186		2.3676	2.5342	2.5342	1.3437	2.3029	3.4638	3.4638	1.0776	3.4041	2.9414	2.9414	2.1659	3.3263	4.4401	4.4401
C3	1.5186	2.3676		2.5342	2.5342	2.3029	1.3437	3.4638	3.4638	3.4041	1.0776	2.9414	2.9414	3.3263	2.1659	4.4401	4.4401
C4	1.5186	2.5342	2.5342		2.3676	3.4638	3.4638	1.3437	2.3029	2.9414	2.9414	1.0776	3.4041	4.4401	4.4401	2.1659	3.3263
C5	1.5186	2.5342	2.5342	2.3676		3.4638	3.4638	2.3029	1.3437	2.9414	2.9414	3.4041	1.0776	4.4401	4.4401	3.3263	2.1659
C6	2.3388	1.3437	2.3029	3.4638	3.4638		1.4774	4.5595	4.5595	2.1835	3.3577	3.6515	3.6515	1.0790	2.2675	5.5469	5.5469
C7	2.3388	2.3029	1.3437	3.4638	3.4638	1.4774		4.5595	4.5595	3.3577	2.1835	3.6515	3.6515	2.2675	1.0790	5.5469	5.5469
C8	2.3388	3.4638	3.4638	1.3437	2.3029	4.5595	4.5595		1.4774	3.6515	3.6515	2.1835	3.3577	5.5469	5.5469	1.0790	2.2675
C9	2.3388	3.4638	3.4638	2.3029	1.3437	4.5595	4.5595	1.4774		3.6515	3.6515	3.3577	2.1835	5.5469	5.5469	2.2675	1.0790
H10	2.2819	1.0776	3.4041	2.9414	2.9414	2.1835	3.3577	3.6515	3.6515		4.4040	3.3362	3.3362	2.6544	4.3475	4.5189	4.5189
H11	2.2819	3.4041	1.0776	2.9414	2.9414	3.3577	2.1835	3.6515	3.6515	4.4040		3.3362	3.3362	4.3475	2.6544	4.5189	4.5189
H12	2.2819	2.9414	2.9414	1.0776	3.4041	3.6515	3.6515	2.1835	3.3577	3.3362	3.3362		4.4040	4.5189	4.5189	2.6544	4.3475
H13	2.2819	2.9414	2.9414	3.4041	1.0776	3.6515	3.6515	3.3577	2.1835	3.3362	3.3362	4.4040		4.5189	4.5189	4.3475	2.6544
H14	3.3897	2.1659	3.3263	4.4401	4.4401	1.0790	2.2675	5.5469	5.5469	2.6544	4.3475	4.5189	4.5189		2.6919	6.5067	6.5067
H15	3.3897	3.3263	2.1659	4.4401	4.4401	2.2675	1.0790	5.5469	5.5469	4.3475	2.6544	4.5189	4.5189	2.6919		6.5067	6.5067
H16	3.3897	4.4401	4.4401	2.1659	3.3263	5.5469	5.5469	1.0790	2.2675	4.5189	4.5189	2.6544	4.3475	6.5067	6.5067		2.6919
H17	3.3897	4.4401	4.4401	3.3263	2.1659	5.5469	5.5469	2.2675	1.0790	4.5189	4.5189	4.3475	2.6544	6.5067	6.5067	2.6919

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	109.441	C1	C2	H10	122.108
C1	C3	C7	109.441	C1	C3	H11	122.108
C1	C4	C8	109.441	C1	C4	H12	122.108
C1	C5	C9	109.441	C1	C5	H13	122.108
C2	C1	C3	102.433	C2	C1	C4	113.101
C2	C1	C5	113.101	C2	C6	C7	109.343
C2	C6	H14	126.409	C3	C1	C4	113.101
C3	C1	C5	113.101	C3	C7	C6	109.343
C3	C7	H15	126.409	C4	C1	C5	102.433
C4	C8	C9	109.343	C4	C8	H16	126.409
C5	C9	C8	109.343	C5	C9	H17	126.409
C6	C2	H10	128.451	C6	C7	H15	124.248
C7	C3	H11	128.451	C7	C6	H14	124.248
C8	C4	H12	128.451	C8	C9	H17	124.248
C9	C5	H13	128.451	C9	C8	H16	124.248

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.433
2	C	-0.100
3	C	-0.100
4	C	-0.100
5	C	-0.100
6	C	-0.222
7	C	-0.222
8	C	-0.222
9	C	-0.222
10	H	0.221
11	H	0.221
12	H	0.221
13	H	0.221
14	H	0.209
15	H	0.209
16	H	0.209
17	H	0.209

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.007	0.000	0.000
y	0.000	-52.007	0.000
z	0.000	0.000	-46.666

Traceless
	x	y	z
x	-2.670	0.000	0.000
y	0.000	-2.670	0.000
z	0.000	0.000	5.341

Polar
3z²-r²	10.682
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	8.432	0.000	0.000
y	0.000	8.432	0.000
z	0.000	0.000	17.128

<r²> (average value of r²) Å²

<r²>	284.790
(<r²>)^1/2	16.876

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

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

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