CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-347.886767
Energy at 298.15K	-347.895325
HF Energy	-347.886767
Nuclear repulsion energy	395.531728

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3109	12.40
2	A'	3190	3087	5.35
3	A'	3188	3084	19.61
4	A'	3175	3072	25.63
5	A'	3164	3061	2.08
6	A'	3158	3055	5.09
7	A'	3015	2917	14.02
8	A'	1647	1594	2.08
9	A'	1633	1580	0.36
10	A'	1599	1547	1.34
11	A'	1494	1446	5.05
12	A'	1491	1442	5.95
13	A'	1436	1390	14.21
14	A'	1392	1347	2.08
15	A'	1347	1304	1.78
16	A'	1317	1275	0.71
17	A'	1251	1210	3.70
18	A'	1228	1188	1.46
19	A'	1188	1150	1.51
20	A'	1178	1139	0.03
21	A'	1135	1098	0.48
22	A'	1091	1055	1.37
23	A'	1043	1009	4.62
24	A'	955	924	10.99
25	A'	875	847	3.03
26	A'	846	819	1.47
27	A'	745	721	1.81
28	A'	605	586	1.42
29	A'	542	525	0.10
30	A'	389	376	1.41
31	A"	3035	2937	6.70
32	A"	1151	1114	1.75
33	A"	1005	972	0.03
34	A"	978	946	0.88
35	A"	964	933	0.62
36	A"	945	914	7.04
37	A"	880	851	0.01
38	A"	791	766	51.93
39	A"	741	717	29.16
40	A"	713	689	13.06
41	A"	569	550	4.98
42	A"	432	418	9.10
43	A"	401	388	2.60
44	A"	214	207	3.27
45	A"	196	189	0.98

Unscaled Zero Point Vibrational Energy (zpe) 30773.0 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 29772.9 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 B3LYP/aug-cc-pVTZ

A	B	C
0.12700	0.05295	0.03762

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.277	-0.010	0.000
C2	-1.855	-1.337	0.000
C3	-0.499	-1.652	0.000
C4	-1.348	1.032	0.000
C5	0.000	0.724	0.000
C6	0.428	-0.616	0.000
C7	1.889	-0.627	0.000
C8	2.352	0.632	0.000
C9	1.213	1.618	0.000
H10	-3.335	0.215	0.000
H11	-2.590	-2.130	0.000
H12	-0.177	-2.685	0.000
H13	-1.685	2.060	0.000
H14	2.492	-1.524	0.000
H15	3.390	0.926	0.000
H16	1.243	2.275	0.875
H17	1.243	2.275	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3926	2.4204	1.3952	2.3922	2.7716	4.2118	4.6730	3.8508	1.0815	2.1437	3.4014	2.1530	5.0034	5.7442	4.2864	4.2864
C2	1.3926		1.3918	2.4219	2.7726	2.3937	3.8109	4.6446	4.2594	2.1447	1.0817	2.1527	3.4014	4.3507	5.7127	4.8380	4.8380
C3	2.4204	1.3918		2.8148	2.4282	1.3905	2.5994	3.6533	3.6914	3.3953	2.1445	1.0822	3.8975	2.9939	4.6668	4.3846	4.3846
C4	1.3952	2.4219	2.8148		1.3827	2.4221	3.6376	3.7215	2.6275	2.1477	3.3970	3.8970	1.0827	4.6125	4.7398	3.0041	3.0041
C5	2.3922	2.7726	2.4282	1.3827		1.4064	2.3228	2.3537	1.5068	3.3733	3.8543	3.4140	2.1507	3.3560	3.3965	2.1717	2.1717
C6	2.7716	2.3937	1.3905	2.4221	1.4064		1.4618	2.2933	2.3677	3.8531	3.3763	2.1561	3.4097	2.2551	3.3401	3.1285	3.1285
C7	4.2118	3.8109	2.5994	3.6376	2.3228	1.4618		1.3412	2.3446	5.2916	4.7248	2.9165	4.4721	1.0804	2.1601	3.0994	3.0994
C8	4.6730	4.6446	3.6533	3.7215	2.3537	2.2933	1.3412		1.5064	5.7019	5.6614	4.1712	4.2823	2.1603	1.0795	2.1671	2.1671
C9	3.8508	4.2594	3.6914	2.6275	1.5068	2.3677	2.3446	1.5064		4.7591	5.3397	4.5222	2.9318	3.3921	2.2846	1.0950	1.0950
H10	1.0815	2.1447	3.3953	2.1477	3.3733	3.8531	5.2916	5.7019	4.7591		2.4613	4.2880	2.4749	6.0807	6.7627	5.0952	5.0952
H11	2.1437	1.0817	2.1445	3.3970	3.8543	3.3763	4.7248	5.6614	5.3397	2.4613		2.4760	4.2874	5.1178	6.7162	5.9045	5.9045
H12	3.4014	2.1527	1.0822	3.8970	3.4140	2.1561	2.9165	4.1712	4.5222	4.2880	2.4760		4.9797	2.9105	5.0764	5.2333	5.2333
H13	2.1530	3.4014	3.8975	1.0827	2.1507	3.4097	4.4721	4.2823	2.9318	2.4749	4.2874	4.9797		5.5040	5.2008	3.0634	3.0634
H14	5.0034	4.3507	2.9939	4.6125	3.3560	2.2551	1.0804	2.1603	3.3921	6.0807	5.1178	2.9105	5.5040		2.6097	4.0937	4.0937
H15	5.7442	5.7127	4.6668	4.7398	3.3965	3.3401	2.1601	1.0795	2.2846	6.7627	6.7162	5.0764	5.2008	2.6097		2.6830	2.6830
H16	4.2864	4.8380	4.3846	3.0041	2.1717	3.1285	3.0994	2.1671	1.0950	5.0952	5.9045	5.2333	3.0634	4.0937	2.6830		1.7507
H17	4.2864	4.8380	4.3846	3.0041	2.1717	3.1285	3.0994	2.1671	1.0950	5.0952	5.9045	5.2333	3.0634	4.0937	2.6830	1.7507

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.744	C1	C2	H11	119.556
C1	C4	C5	118.889	C1	C4	H13	120.128
C2	C1	C4	120.622	C2	C1	H10	119.657
C2	C3	C6	118.703	C2	C3	H12	120.436
C3	C2	H11	119.699	C3	C6	C5	120.491
C3	C6	C7	131.365	C4	C1	H10	119.721
C4	C5	C6	120.550	C4	C5	C9	130.767
C5	C4	H13	120.983	C5	C6	C7	108.144
C5	C9	C8	102.728	C5	C9	H16	112.195
C5	C9	H17	112.195	C6	C3	H12	120.860
C6	C5	C9	108.683	C6	C7	C8	109.730
C6	C7	H14	124.333	C7	C8	C9	110.715
C7	C8	H15	125.995	C8	C7	H14	125.936
C8	C9	H16	111.864	C8	C9	H17	111.864
C9	C8	H15	123.291	H16	C9	H17	106.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/aug-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: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)