CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-346.721326
Energy at 298.15K	-346.729412
HF Energy	-345.485647
Nuclear repulsion energy	394.045037

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3107	17.58
2	A'	3274	3085	4.65
3	A'	3271	3082	23.15
4	A'	3257	3069	29.40
5	A'	3246	3058	2.22
6	A'	3239	3053	5.19
7	A'	3102	2923	15.81
8	A'	1715	1616	0.57
9	A'	1689	1591	0.82
10	A'	1656	1560	0.78
11	A'	1541	1452	8.95
12	A'	1530	1442	4.40
13	A'	1501	1414	6.31
14	A'	1426	1343	2.74
15	A'	1371	1292	0.91
16	A'	1340	1263	0.95
17	A'	1289	1214	2.44
18	A'	1263	1190	0.86
19	A'	1213	1143	1.80
20	A'	1200	1130	0.17
21	A'	1161	1094	0.27
22	A'	1114	1050	0.82
23	A'	1064	1003	3.47
24	A'	983	926	6.79
25	A'	882	831	2.18
26	A'	856	806	0.64
27	A'	751	708	1.80
28	A'	610	574	1.28
29	A'	547	515	0.12
30	A'	389	367	1.18
31	A"	3142	2961	9.18
32	A"	1160	1093	1.95
33	A"	960	905	2.66
34	A"	922	869	0.40
35	A"	907	855	0.28
36	A"	897	845	1.51
37	A"	852	803	0.09
38	A"	751	707	112.25
39	A"	703	663	9.05
40	A"	496	468	6.10
41	A"	438	413	1.94
42	A"	376	355	2.88
43	A"	346	326	3.49
44	A"	197	186	2.67
45	A"	175	165	2.55

Unscaled Zero Point Vibrational Energy (zpe) 31048.4 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 29256.9 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 CCD/6-31+G**

A	B	C
0.12592	0.05256	0.03734

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	-0.013	0.000
C2	-1.860	-1.347	0.000
C3	-0.497	-1.662	0.000
C4	-1.356	1.034	0.000
C5	0.000	0.724	0.000
C6	0.429	-0.617	0.000
C7	1.902	-0.627	0.000
C8	2.360	0.642	0.000
C9	1.212	1.629	0.000
H10	-3.346	0.210	0.000
H11	-2.595	-2.142	0.000
H12	-0.172	-2.695	0.000
H13	-1.694	2.064	0.000
H14	2.509	-1.522	0.000
H15	3.399	0.940	0.000
H16	1.238	2.279	0.880
H17	1.238	2.279	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4000	2.4330	1.4012	2.4025	2.7814	4.2335	4.6923	3.8652	1.0827	2.1511	3.4153	2.1606	5.0268	5.7645	4.2953	4.2953
C2	1.4000		1.3990	2.4339	2.7836	2.4022	3.8305	4.6649	4.2773	2.1518	1.0828	2.1606	3.4151	4.3720	5.7344	4.8494	4.8494
C3	2.4330	1.3990		2.8295	2.4370	1.3957	2.6128	3.6697	3.7080	3.4086	2.1520	1.0834	3.9133	3.0086	4.6845	4.3945	4.3945
C4	1.4012	2.4339	2.8295		1.3910	2.4314	3.6573	3.7364	2.6364	2.1542	3.4095	3.9129	1.0838	4.6336	4.7555	3.0085	3.0085
C5	2.4025	2.7836	2.4370	1.3910		1.4079	2.3332	2.3612	1.5128	3.3854	3.8663	3.4234	2.1596	3.3673	3.4054	2.1735	2.1735
C6	2.7814	2.4022	1.3957	2.4314	1.4079		1.4737	2.3052	2.3787	3.8640	3.3862	2.1630	3.4194	2.2684	3.3534	3.1329	3.1329
C7	4.2335	3.8305	2.6128	3.6573	2.3332	1.4737		1.3488	2.3589	5.3145	4.7453	2.9288	4.4913	1.0813	2.1668	3.1080	3.1080
C8	4.6923	4.6649	3.6697	3.7364	2.3612	2.3052	1.3488		1.5135	5.7222	5.6831	4.1884	4.2956	2.1692	1.0808	2.1710	2.1710
C9	3.8652	4.2773	3.7080	2.6364	1.5128	2.3787	2.3589	1.5135		4.7744	5.3587	4.5400	2.9384	3.4073	2.2920	1.0945	1.0945
H10	1.0827	2.1518	3.4086	2.1542	3.3854	3.8640	5.3145	5.7222	4.7744		2.4689	4.3027	2.4842	6.1053	6.7841	5.1057	5.1057
H11	2.1511	1.0828	2.1520	3.4095	3.8663	3.3862	4.7453	5.6831	5.3587	2.4689		2.4852	4.3019	5.1406	6.7394	5.9168	5.9168
H12	3.4153	2.1606	1.0834	3.9129	3.4234	2.1630	2.9288	4.1884	4.5400	4.3027	2.4852		4.9967	2.9254	5.0952	5.2441	5.2441
H13	2.1606	3.4151	3.9133	1.0838	2.1596	3.4194	4.4913	4.2956	2.9384	2.4842	4.3019	4.9967		5.5245	5.2146	3.0681	3.0681
H14	5.0268	4.3720	3.0086	4.6336	3.3673	2.2684	1.0813	2.1692	3.4073	6.1053	5.1406	2.9254	5.5245		2.6184	4.1034	4.1034
H15	5.7645	5.7344	4.6845	4.7555	3.4054	3.3534	2.1668	1.0808	2.2920	6.7841	6.7394	5.0952	5.2146	2.6184		2.6899	2.6899
H16	4.2953	4.8494	4.3945	3.0085	2.1735	3.1329	3.1080	2.1710	1.0945	5.1057	5.9168	5.2441	3.0681	4.1034	2.6899		1.7605
H17	4.2953	4.8494	4.3945	3.0085	2.1735	3.1329	3.1080	2.1710	1.0945	5.1057	5.9168	5.2441	3.0681	4.1034	2.6899	1.7605

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.742	C1	C2	H11	119.543
C1	C4	C5	118.727	C1	C4	H13	120.245
C2	C1	C4	120.652	C2	C1	H10	119.613
C2	C3	C6	118.535	C2	C3	H12	120.479
C3	C2	H11	119.716	C3	C6	C5	120.736
C3	C6	C7	131.153	C4	C1	H10	119.734
C4	C5	C6	120.607	C4	C5	C9	130.386
C5	C4	H13	121.027	C5	C6	C7	108.110
C5	C9	C8	102.564	C5	C9	H16	111.942
C5	C9	H17	111.942	C6	C3	H12	120.986
C6	C5	C9	109.007	C6	C7	C8	109.442
C6	C7	H14	124.489	C7	C8	C9	110.876
C7	C8	H15	125.855	C8	C7	H14	126.069
C8	C9	H16	111.701	C8	C9	H17	111.701
C9	C8	H15	123.269	H16	C9	H17	107.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)