CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-347.419671
Energy at 298.15K	-347.427958
HF Energy	-347.419671
Nuclear repulsion energy	393.916439

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3126	13.24
2	A'	3123	3102	6.07
3	A'	3119	3098	21.74
4	A'	3107	3085	27.37
5	A'	3095	3074	2.17
6	A'	3089	3068	5.81
7	A'	2953	2933	11.19
8	A'	1606	1595	1.94
9	A'	1590	1579	0.56
10	A'	1556	1545	0.86
11	A'	1450	1440	5.00
12	A'	1447	1437	7.41
13	A'	1380	1371	8.00
14	A'	1368	1359	8.21
15	A'	1321	1312	5.41
16	A'	1275	1267	0.19
17	A'	1216	1208	2.29
18	A'	1195	1187	3.87
19	A'	1154	1146	0.72
20	A'	1142	1134	0.00
21	A'	1101	1094	0.68
22	A'	1055	1048	1.44
23	A'	1020	1013	4.29
24	A'	942	936	11.07
25	A'	851	845	3.11
26	A'	824	819	1.54
27	A'	726	721	2.16
28	A'	586	582	1.46
29	A'	528	525	0.12
30	A'	377	375	1.38
31	A"	2977	2956	5.36
32	A"	1101	1093	1.74
33	A"	949	942	0.02
34	A"	922	916	1.12
35	A"	917	911	1.56
36	A"	898	891	4.88
37	A"	839	833	0.10
38	A"	758	753	41.66
39	A"	709	704	29.72
40	A"	683	679	11.18
41	A"	548	544	4.70
42	A"	410	408	8.10
43	A"	384	381	3.65
44	A"	205	204	3.32
45	A"	189	188	0.77

Unscaled Zero Point Vibrational Energy (zpe) 29917.3 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 29710.9 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.12584	0.05260	0.03735

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	-0.015	0.000
C2	-1.858	-1.348	0.000
C3	-0.496	-1.663	0.000
C4	-1.355	1.034	0.000
C5	0.000	0.728	0.000
C6	0.434	-0.619	0.000
C7	1.896	-0.625	0.000
C8	2.358	0.645	0.000
C9	1.212	1.624	0.000
H10	-3.353	0.210	0.000
H11	-2.598	-2.149	0.000
H12	-0.169	-2.704	0.000
H13	-1.697	2.071	0.000
H14	2.507	-1.527	0.000
H15	3.403	0.948	0.000
H16	1.239	2.289	0.881
H17	1.239	2.289	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3997	2.4325	1.4016	2.4031	2.7857	4.2261	4.6899	3.8630	1.0908	2.1572	3.4223	2.1670	5.0256	5.7697	4.3022	4.3022
C2	1.3997		1.3979	2.4339	2.7857	2.4052	3.8233	4.6632	4.2733	2.1585	1.0910	2.1666	3.4223	4.3689	5.7404	4.8576	4.8576
C3	2.4325	1.3979		2.8300	2.4415	1.3982	2.6077	3.6704	3.7046	3.4156	2.1576	1.0915	3.9220	3.0063	4.6927	4.4051	4.4051
C4	1.4016	2.4339	2.8300		1.3896	2.4358	3.6505	3.7334	2.6350	2.1609	3.4170	3.9215	1.0920	4.6345	4.7596	3.0141	3.0141
C5	2.4031	2.7857	2.4415	1.3896		1.4148	2.3295	2.3591	1.5079	3.3928	3.8767	3.4357	2.1645	3.3721	3.4104	2.1793	2.1793
C6	2.7857	2.4052	1.3982	2.4358	1.4148		1.4623	2.3019	2.3744	3.8765	3.3965	2.1702	3.4318	2.2634	3.3573	3.1433	3.1433
C7	4.2261	3.8233	2.6077	3.6505	2.3295	1.4623		1.3518	2.3512	5.3152	4.7458	2.9297	4.4927	1.0895	2.1785	3.1146	3.1146
C8	4.6899	4.6632	3.6704	3.7334	2.3591	2.3019	1.3518		1.5066	5.7273	5.6896	4.1950	4.2984	2.1779	1.0885	2.1745	2.1745
C9	3.8630	4.2733	3.7046	2.6350	1.5079	2.3744	2.3512	1.5066		4.7797	5.3629	4.5430	2.9440	3.4073	2.2930	1.1038	1.1038
H10	1.0908	2.1585	3.4156	2.1609	3.3928	3.8765	5.3152	5.7273	4.7797		2.4766	4.3160	2.4911	6.1120	6.7966	5.1177	5.1177
H11	2.1572	1.0910	2.1576	3.4170	3.8767	3.3965	4.7458	5.6896	5.3629	2.4766		2.4922	4.3152	5.1430	6.7535	5.9331	5.9331
H12	3.4223	2.1666	1.0915	3.9215	3.4357	2.1702	2.9297	4.1950	4.5430	4.3160	2.4922		5.0135	2.9226	5.1080	5.2618	5.2618
H13	2.1670	3.4223	3.9220	1.0920	2.1645	3.4318	4.4927	4.2984	2.9440	2.4911	4.3152	5.0135		5.5340	5.2230	3.0738	3.0738
H14	5.0256	4.3689	3.0063	4.6345	3.3721	2.2634	1.0895	2.1779	3.4073	6.1120	5.1430	2.9226	5.5340		2.6325	4.1169	4.1169
H15	5.7697	5.7404	4.6927	4.7596	3.4104	3.3573	2.1785	1.0885	2.2930	6.7966	6.7535	5.1080	5.2230	2.6325		2.6940	2.6940
H16	4.3022	4.8576	4.4051	3.0141	2.1793	3.1433	3.1146	2.1745	1.1038	5.1177	5.9331	5.2618	3.0738	4.1169	2.6940		1.7616
H17	4.3022	4.8576	4.4051	3.0141	2.1793	3.1433	3.1146	2.1745	1.1038	5.1177	5.9331	5.2618	3.0738	4.1169	2.6940	1.7616

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.801	C1	C2	H11	119.509
C1	C4	C5	118.852	C1	C4	H13	120.178
C2	C1	C4	120.652	C2	C1	H10	119.643
C2	C3	C6	118.680	C2	C3	H12	120.500
C3	C2	H11	119.689	C3	C6	C5	120.434
C3	C6	C7	131.451	C4	C1	H10	119.706
C4	C5	C6	120.581	C4	C5	C9	130.800
C5	C4	H13	120.970	C5	C6	C7	108.115
C5	C9	C8	102.996	C5	C9	H16	112.191
C5	C9	H17	112.191	C6	C3	H12	120.819
C6	C5	C9	108.619	C6	C7	C8	109.706
C6	C7	H14	124.350	C7	C8	C9	110.564
C7	C8	H15	126.088	C8	C7	H14	125.943
C8	C9	H16	111.887	C8	C9	H17	111.887
C9	C8	H15	123.347	H16	C9	H17	105.865

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.105
2	C	-0.107
3	C	-0.145
4	C	-0.140
5	C	0.082
6	C	0.078
7	C	-0.148
8	C	-0.138
9	C	-0.129
10	H	0.095
11	H	0.096
12	H	0.087
13	H	0.085
14	H	0.094
15	H	0.104
16	H	0.095
17	H	0.095

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

	x	y	z	Total
	0.457	0.601	0.000	0.755
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.537	0.624	0.000
y	0.624	-47.075	0.000
z	0.000	0.000	-56.709

Traceless
	x	y	z
x	3.354	0.624	0.000
y	0.624	5.548	0.000
z	0.000	0.000	-8.903

Polar
3z²-r²	-17.805
x²-y²	-1.463
xy	0.624
xz	0.000
yz	0.000

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

	x	y	z
x	20.141	1.749	0.000
y	1.749	16.848	0.000
z	0.000	0.000	7.646

<r²> (average value of r²) Å²

<r²>	294.566
(<r²>)^1/2	17.163

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBEultrafine/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 (Indene)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)