CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-347.373617
Energy at 298.15K	-347.382139
HF Energy	-347.373617
Nuclear repulsion energy	394.679418

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3253	3128	11.11
2	A'	3229	3104	3.26
3	A'	3227	3103	16.46
4	A'	3215	3091	22.36
5	A'	3203	3080	2.58
6	A'	3196	3073	3.21
7	A'	3051	2933	9.47
8	A'	1693	1628	2.50
9	A'	1672	1608	0.48
10	A'	1636	1573	0.39
11	A'	1508	1449	11.99
12	A'	1501	1444	5.37
13	A'	1424	1369	3.01
14	A'	1398	1344	10.27
15	A'	1362	1310	7.17
16	A'	1316	1266	0.26
17	A'	1259	1211	1.72
18	A'	1234	1187	3.55
19	A'	1184	1138	0.70
20	A'	1167	1122	0.03
21	A'	1128	1085	0.87
22	A'	1080	1039	1.83
23	A'	1055	1014	4.74
24	A'	977	939	10.71
25	A'	874	840	3.20
26	A'	848	815	1.50
27	A'	747	719	2.77
28	A'	602	578	1.64
29	A'	544	523	0.16
30	A'	389	374	1.42
31	A"	3090	2971	5.55
32	A"	1134	1091	1.54
33	A"	999	961	0.02
34	A"	970	933	1.51
35	A"	960	923	0.13
36	A"	934	898	4.45
37	A"	876	842	0.01
38	A"	789	759	43.60
39	A"	736	707	20.01
40	A"	714	686	9.69
41	A"	566	545	4.11
42	A"	427	411	7.91
43	A"	394	379	5.00
44	A"	212	204	3.82
45	A"	197	189	0.48

Unscaled Zero Point Vibrational Energy (zpe) 30984.7 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 29791.8 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 PBE1PBE/cc-pVDZ

A	B	C
0.12636	0.05282	0.03751

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.281	-0.018	0.000
C2	-1.852	-1.348	0.000
C3	-0.492	-1.660	0.000
C4	-1.354	1.029	0.000
C5	0.000	0.725	0.000
C6	0.433	-0.616	0.000
C7	1.896	-0.620	0.000
C8	2.350	0.649	0.000
C9	1.206	1.622	0.000
H10	-3.350	0.205	0.000
H11	-2.592	-2.152	0.000
H12	-0.162	-2.701	0.000
H13	-1.696	2.067	0.000
H14	2.510	-1.521	0.000
H15	3.397	0.954	0.000
H16	1.231	2.285	0.883
H17	1.231	2.285	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3969	2.4276	1.3985	2.3987	2.7790	4.2195	4.6783	3.8530	1.0920	2.1561	3.4187	2.1655	5.0210	5.7600	4.2915	4.2915
C2	1.3969		1.3954	2.4286	2.7799	2.3998	3.8181	4.6525	4.2629	2.1571	1.0922	2.1656	3.4184	4.3659	5.7316	4.8462	4.8462
C3	2.4276	1.3954		2.8237	2.4351	1.3948	2.6045	3.6618	3.6952	3.4121	2.1562	1.0924	3.9166	3.0055	4.6857	4.3947	4.3947
C4	1.3985	2.4286	2.8237		1.3877	2.4294	3.6443	3.7233	2.6275	2.1591	3.4132	3.9161	1.0929	4.6299	4.7513	3.0066	3.0066
C5	2.3987	2.7799	2.4351	1.3877		1.4096	2.3244	2.3511	1.5029	3.3897	3.8719	3.4298	2.1630	3.3684	3.4045	2.1747	2.1747
C6	2.7790	2.3998	1.3948	2.4294	1.4096		1.4625	2.2966	2.3680	3.8710	3.3922	2.1678	3.4258	2.2654	3.3538	3.1361	3.1361
C7	4.2195	3.8181	2.6045	3.6443	2.3244	1.4625		1.3479	2.3460	5.3098	4.7415	2.9262	4.4860	1.0907	2.1750	3.1084	3.1084
C8	4.6783	4.6525	3.6618	3.7233	2.3511	2.2966	1.3479		1.5021	5.7167	5.6800	4.1868	4.2876	2.1762	1.0904	2.1700	2.1700
C9	3.8530	4.2629	3.6952	2.6275	1.5029	2.3680	2.3460	1.5021		4.7706	5.3537	4.5342	2.9360	3.4033	2.2906	1.1045	1.1045
H10	1.0920	2.1571	3.4121	2.1591	3.3897	3.8710	5.3098	5.7167	4.7706		2.4757	4.3137	2.4899	6.1087	6.7877	5.1077	5.1077
H11	2.1561	1.0922	2.1562	3.4132	3.8719	3.3922	4.7415	5.6800	5.3537	2.4757		2.4913	4.3127	5.1405	6.7458	5.9227	5.9227
H12	3.4187	2.1656	1.0924	3.9161	3.4298	2.1678	2.9262	4.1868	4.5342	4.3137	2.4913		5.0089	2.9205	5.1010	5.2518	5.2518
H13	2.1655	3.4184	3.9166	1.0929	2.1630	3.4258	4.4860	4.2876	2.9360	2.4899	4.3127	5.0089		5.5291	5.2134	3.0655	3.0655
H14	5.0210	4.3659	3.0055	4.6299	3.3684	2.2654	1.0907	2.1762	3.4033	6.1087	5.1405	2.9205	5.5291		2.6293	4.1116	4.1116
H15	5.7600	5.7316	4.6857	4.7513	3.4045	3.3538	2.1750	1.0904	2.2906	6.7877	6.7458	5.1010	5.2134	2.6293		2.6911	2.6911
H16	4.2915	4.8462	4.3947	3.0066	2.1747	3.1361	3.1084	2.1700	1.1045	5.1077	5.9227	5.2518	3.0655	4.1116	2.6911		1.7661
H17	4.2915	4.8462	4.3947	3.0066	2.1747	3.1361	3.1084	2.1700	1.1045	5.1077	5.9227	5.2518	3.0655	4.1116	2.6911	1.7661

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.778	C1	C2	H11	119.548
C1	C4	C5	118.839	C1	C4	H13	120.240
C2	C1	C4	120.645	C2	C1	H10	119.652
C2	C3	C6	118.647	C2	C3	H12	120.544
C3	C2	H11	119.674	C3	C6	C5	120.528
C3	C6	C7	131.424	C4	C1	H10	119.703
C4	C5	C6	120.563	C4	C5	C9	130.687
C5	C4	H13	120.921	C5	C6	C7	108.048
C5	C9	C8	102.965	C5	C9	H16	112.131
C5	C9	H17	112.131	C6	C3	H12	120.808
C6	C5	C9	108.750	C6	C7	C8	109.545
C6	C7	H14	124.427	C7	C8	C9	110.692
C7	C8	H15	125.933	C8	C7	H14	126.028
C8	C9	H16	111.807	C8	C9	H17	111.807
C9	C8	H15	123.374	H16	C9	H17	106.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.002
2	C	0.008
3	C	-0.027
4	C	-0.026
5	C	-0.122
6	C	0.035
7	C	0.034
8	C	-0.094
9	C	0.066
10	H	0.001
11	H	0.002
12	H	-0.013
13	H	-0.016
14	H	-0.008
15	H	0.004
16	H	0.077
17	H	0.077

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.446	0.591	0.000	0.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.646	0.641	0.000
y	0.641	-46.295	0.000
z	0.000	0.000	-56.529

Traceless
	x	y	z
x	3.766	0.641	0.000
y	0.641	5.793	0.000
z	0.000	0.000	-9.558

Polar
3z²-r²	-19.116
x²-y²	-1.351
xy	0.641
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	18.467	1.673	0.000
y	1.673	15.807	0.000
z	0.000	0.000	5.922

<r²> (average value of r²) Å²

<r²>	293.139
(<r²>)^1/2	17.121

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBE1PBE/cc-pVDZ

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 (Indene)

using model chemistry: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)