CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-346.182364
Energy at 298.15K	-346.190552
HF Energy	-345.330914
Nuclear repulsion energy	389.466299

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 QCISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3080	24.88
2	A'	3167	3052	5.98
3	A'	3162	3047	33.33
4	A'	3145	3030	38.33
5	A'	3131	3017	2.89
6	A'	3124	3010	6.75
7	A'	3009	2899	17.43
8	A'	1661	1601	0.80
9	A'	1633	1574	0.01
10	A'	1605	1546	0.31
11	A'	1522	1466	3.15
12	A'	1505	1450	7.88
13	A'	1499	1445	9.70
14	A'	1393	1342	2.24
15	A'	1349	1300	0.19
16	A'	1308	1260	0.58
17	A'	1272	1226	2.70
18	A'	1227	1183	0.45
19	A'	1207	1163	0.73
20	A'	1204	1160	0.86
21	A'	1156	1114	0.25
22	A'	1107	1067	0.67
23	A'	1041	1003	1.70
24	A'	951	916	5.80
25	A'	876	844	1.70
26	A'	850	819	0.67
27	A'	746	719	1.24
28	A'	613	590	0.85
29	A'	542	522	0.14
30	A'	387	373	0.96
31	A"	3041	2930	18.02
32	A"	1166	1123	1.34
33	A"	992	956	1.01
34	A"	885	853	0.02
35	A"	871	839	0.38
36	A"	856	825	0.37
37	A"	826	796	0.11
38	A"	734	707	97.71
39	A"	691	665	8.10
40	A"	555	535	4.25
41	A"	514	496	1.62
42	A"	407	392	8.28
43	A"	378	365	0.62
44	A"	203	196	1.78
45	A"	183	176	1.68

Unscaled Zero Point Vibrational Energy (zpe) 30444.4 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 29336.2 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 QCISD/6-31G

A	B	C
0.12296	0.05135	0.03647

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.313	-0.009	0.000
C2	-1.885	-1.357	0.000
C3	-0.506	-1.678	0.000
C4	-1.368	1.049	0.000
C5	0.000	0.732	0.000
C6	0.431	-0.626	0.000
C7	1.923	-0.641	0.000
C8	2.391	0.641	0.000
C9	1.230	1.650	0.000
H10	-3.383	0.220	0.000
H11	-2.629	-2.160	0.000
H12	-0.182	-2.724	0.000
H13	-1.709	2.090	0.000
H14	2.533	-1.547	0.000
H15	3.439	0.944	0.000
H16	1.258	2.307	0.889
H17	1.258	2.307	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4147	2.4598	1.4181	2.4288	2.8123	4.2831	4.7485	3.9120	1.0941	2.1743	3.4516	2.1841	5.0842	5.8306	4.3481	4.3481
C2	1.4147		1.4159	2.4609	2.8143	2.4286	3.8753	4.7199	4.3298	2.1748	1.0941	2.1839	3.4518	4.4223	5.8005	4.9089	4.9089
C3	2.4598	1.4159		2.8594	2.4626	1.4084	2.6414	3.7107	3.7533	3.4462	2.1767	1.0951	3.9550	3.0419	4.7369	4.4475	4.4475
C4	1.4181	2.4609	2.8594		1.4042	2.4578	3.6995	3.7809	2.6666	2.1788	3.4475	3.9545	1.0956	4.6857	4.8085	3.0448	3.0448
C5	2.4288	2.8143	2.4626	1.4042		1.4251	2.3630	2.3925	1.5345	3.4216	3.9084	3.4607	2.1824	3.4075	3.4458	2.2029	2.2029
C6	2.8123	2.4286	1.4084	2.4578	1.4251		1.4925	2.3340	2.4123	3.9064	3.4224	2.1851	3.4575	2.2951	3.3935	3.1745	3.1745
C7	4.2831	3.8753	2.6414	3.6995	2.3630	1.4925		1.3644	2.3932	5.3755	4.7988	2.9612	4.5439	1.0923	2.1929	3.1498	3.1498
C8	4.7485	4.7199	3.7107	3.7809	2.3925	2.3340	1.3644		1.5380	5.7891	5.7482	4.2354	4.3479	2.1927	1.0913	2.2018	2.2018
C9	3.9120	4.3298	3.7533	2.6666	1.5345	2.4123	2.3932	1.5380		4.8296	5.4226	4.5957	2.9713	3.4523	2.3195	1.1058	1.1058
H10	1.0941	2.1748	3.4462	2.1788	3.4216	3.9064	5.3755	5.7891	4.8296		2.4963	4.3488	2.5103	6.1741	6.8606	5.1660	5.1660
H11	2.1743	1.0941	2.1767	3.4475	3.9084	3.4224	4.7988	5.7482	5.4226	2.4963		2.5112	4.3485	5.1979	6.8157	5.9876	5.9876
H12	3.4516	2.1839	1.0951	3.9545	3.4607	2.1851	2.9612	4.2354	4.5957	4.3488	2.5112		5.0501	2.9585	5.1537	5.3075	5.3075
H13	2.1841	3.4518	3.9550	1.0956	2.1824	3.4575	4.5439	4.3479	2.9713	2.5103	4.3485	5.0501		5.5874	5.2740	3.1047	3.1047
H14	5.0842	4.4223	3.0419	4.6857	3.4075	2.2951	1.0923	2.1927	3.4523	6.1741	5.1979	2.9585	5.5874		2.6505	4.1555	4.1555
H15	5.8306	5.8005	4.7369	4.8085	3.4458	3.3935	2.1929	1.0913	2.3195	6.8606	6.8157	5.1537	5.2740	2.6505		2.7214	2.7214
H16	4.3481	4.9089	4.4475	3.0448	2.2029	3.1745	3.1498	2.2018	1.1058	5.1660	5.9876	5.3075	3.1047	4.1555	2.7214		1.7782
H17	4.3481	4.9089	4.4475	3.0448	2.2029	3.1745	3.1498	2.2018	1.1058	5.1660	5.9876	5.3075	3.1047	4.1555	2.7214	1.7782

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.683	C1	C2	H11	119.596
C1	C4	C5	118.762	C1	C4	H13	120.105
C2	C1	C4	120.616	C2	C1	H10	119.650
C2	C3	C6	118.614	C2	C3	H12	120.323
C3	C2	H11	119.721	C3	C6	C5	120.710
C3	C6	C7	131.137	C4	C1	H10	119.734
C4	C5	C6	120.617	C4	C5	C9	130.251
C5	C4	H13	121.133	C5	C6	C7	108.153
C5	C9	C8	102.283	C5	C9	H16	112.070
C5	C9	H17	112.070	C6	C3	H12	121.063
C6	C5	C9	109.132	C6	C7	C8	109.482
C6	C7	H14	124.491	C7	C8	C9	110.949
C7	C8	H15	126.141	C8	C7	H14	126.026
C8	C9	H16	111.740	C8	C9	H17	111.740
C9	C8	H15	122.910	H16	C9	H17	107.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: QCISD/6-31G

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: QCISD/6-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)