CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/cc-pVTZ

	hartrees
Energy at 0K	-347.720832
Energy at 298.15K	-347.728855
HF Energy	-347.720832
Nuclear repulsion energy	398.135305

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 mPW1PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3124	0.00
2	A₁	3229	3097	0.00
3	A₁	1597	1532	0.00
4	A₁	1400	1343	0.00
5	A₁	1110	1065	0.00
6	A₁	1018	976	0.00
7	A₁	876	840	0.00
8	A₁	444	426	0.00
9	A₂	966	926	0.00
10	A₂	731	701	0.00
11	A₂	532	510	0.00
12	B₁	971	932	0.00
13	B₁	784	752	0.00
14	B₁	626	600	0.00
15	B₁	220	211	0.00
16	B₂	3255	3122	11.31
17	B₂	3228	3096	12.68
18	B₂	1576	1512	11.00
19	B₂	1403	1345	0.22
20	B₂	1213	1164	7.22
21	B₂	1062	1019	9.75
22	B₂	997	956	23.23
23	B₂	834	800	8.73
24	E	3251	3118	7.55
24	E	3251	3118	7.55
25	E	3217	3085	5.27
25	E	3217	3085	5.27
26	E	1657	1589	0.00
26	E	1657	1589	0.00
27	E	1307	1254	0.65
27	E	1307	1254	0.65
28	E	1156	1109	0.15
28	E	1156	1109	0.15
29	E	1092	1048	12.25
29	E	1092	1048	12.25
30	E	972	932	0.00
30	E	972	932	0.00
31	E	821	788	1.69
31	E	821	788	1.69
32	E	765	734	79.95
32	E	765	734	79.95
33	E	520	498	2.29
33	E	520	498	2.29
34	E	114	109	0.80
34	E	114	109	0.80

Unscaled Zero Point Vibrational Energy (zpe) 30533.3 cm^-1
Scaled (by 0.9592) Zero Point Vibrational Energy (zpe) 29287.5 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 mPW1PW91/cc-pVTZ

A	B	C
0.14222	0.04457	0.04457

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

Geometric Data calculated at mPW1PW91/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	1.173	0.951
C3	0.000	-1.173	0.951
C4	1.173	0.000	-0.951
C5	-1.173	0.000	-0.951
C6	0.000	0.732	2.214
C7	0.000	-0.732	2.214
C8	0.732	0.000	-2.214
C9	-0.732	0.000	-2.214
H10	0.000	2.197	0.611
H11	0.000	-2.197	0.611
H12	2.197	0.000	-0.611
H13	-2.197	0.000	-0.611
H14	0.000	1.348	3.101
H15	0.000	-1.348	3.101
H16	1.348	0.000	-3.101
H17	-1.348	0.000	-3.101

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5102	1.5102	1.5102	1.5102	2.3318	2.3318	2.3318	2.3318	2.2800	2.2800	2.2800	2.2800	3.3816	3.3816	3.3816	3.3816
C2	1.5102		2.3459	2.5243	2.5243	1.3374	2.2853	3.4541	3.4541	1.0787	3.3866	2.9397	2.9397	2.1570	3.3133	4.4291	4.4291
C3	1.5102	2.3459		2.5243	2.5243	2.2853	1.3374	3.4541	3.4541	3.3866	1.0787	2.9397	2.9397	3.3133	2.1570	4.4291	4.4291
C4	1.5102	2.5243	2.5243		2.3459	3.4541	3.4541	1.3374	2.2853	2.9397	2.9397	1.0787	3.3866	4.4291	4.4291	2.1570	3.3133
C5	1.5102	2.5243	2.5243	2.3459		3.4541	3.4541	2.2853	1.3374	2.9397	2.9397	3.3866	1.0787	4.4291	4.4291	3.3133	2.1570
C6	2.3318	1.3374	2.2853	3.4541	3.4541		1.4639	4.5473	4.5473	2.1712	3.3385	3.6526	3.6526	1.0803	2.2614	5.5321	5.5321
C7	2.3318	2.2853	1.3374	3.4541	3.4541	1.4639		4.5473	4.5473	3.3385	2.1712	3.6526	3.6526	2.2614	1.0803	5.5321	5.5321
C8	2.3318	3.4541	3.4541	1.3374	2.2853	4.5473	4.5473		1.4639	3.6526	3.6526	2.1712	3.3385	5.5321	5.5321	1.0803	2.2614
C9	2.3318	3.4541	3.4541	2.2853	1.3374	4.5473	4.5473	1.4639		3.6526	3.6526	3.3385	2.1712	5.5321	5.5321	2.2614	1.0803
H10	2.2800	1.0787	3.3866	2.9397	2.9397	2.1712	3.3385	3.6526	3.6526		4.3932	3.3382	3.3382	2.6307	4.3320	4.5193	4.5193
H11	2.2800	3.3866	1.0787	2.9397	2.9397	3.3385	2.1712	3.6526	3.6526	4.3932		3.3382	3.3382	4.3320	2.6307	4.5193	4.5193
H12	2.2800	2.9397	2.9397	1.0787	3.3866	3.6526	3.6526	2.1712	3.3385	3.3382	3.3382		4.3932	4.5193	4.5193	2.6307	4.3320
H13	2.2800	2.9397	2.9397	3.3866	1.0787	3.6526	3.6526	3.3385	2.1712	3.3382	3.3382	4.3932		4.5193	4.5193	4.3320	2.6307
H14	3.3816	2.1570	3.3133	4.4291	4.4291	1.0803	2.2614	5.5321	5.5321	2.6307	4.3320	4.5193	4.5193		2.6963	6.4889	6.4889
H15	3.3816	3.3133	2.1570	4.4291	4.4291	2.2614	1.0803	5.5321	5.5321	4.3320	2.6307	4.5193	4.5193	2.6963		6.4889	6.4889
H16	3.3816	4.4291	4.4291	2.1570	3.3133	5.5321	5.5321	1.0803	2.2614	4.5193	4.5193	2.6307	4.3320	6.4889	6.4889		2.6963
H17	3.3816	4.4291	4.4291	3.3133	2.1570	5.5321	5.5321	2.2614	1.0803	4.5193	4.5193	4.3320	2.6307	6.4889	6.4889	2.6963

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	109.793	C1	C2	H10	122.567
C1	C3	C7	109.793	C1	C3	H11	122.567
C1	C4	C8	109.793	C1	C4	H12	122.567
C1	C5	C9	109.793	C1	C5	H13	122.567
C2	C1	C3	101.909	C2	C1	C4	113.380
C2	C1	C5	113.380	C2	C6	C7	109.252
C2	C6	H14	125.970	C3	C1	C4	113.380
C3	C1	C5	113.380	C3	C7	C6	109.252
C3	C7	H15	125.970	C4	C1	C5	101.909
C4	C8	C9	109.252	C4	C8	H16	125.970
C5	C9	C8	109.252	C5	C9	H17	125.970
C6	C2	H10	127.640	C6	C7	H15	124.778
C7	C3	H11	127.640	C7	C6	H14	124.778
C8	C4	H12	127.640	C8	C9	H17	124.778
C9	C5	H13	127.640	C9	C8	H16	124.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.160
2	C	-0.148
3	C	-0.148
4	C	-0.148
5	C	-0.148
6	C	-0.109
7	C	-0.109
8	C	-0.109
9	C	-0.109
10	H	0.111
11	H	0.111
12	H	0.111
13	H	0.111
14	H	0.106
15	H	0.106
16	H	0.106
17	H	0.106

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.338	0.000	0.000
y	0.000	-52.338	0.000
z	0.000	0.000	-47.268

Traceless
	x	y	z
x	-2.535	0.000	0.000
y	0.000	-2.535	0.000
z	0.000	0.000	5.070

Polar
3z²-r²	10.140
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	11.131	0.000	0.000
y	0.000	11.131	0.000
z	0.000	0.000	19.176

<r²> (average value of r²) Å²

<r²>	283.404
(<r²>)^1/2	16.835

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

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVTZ

States and conformations

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