CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-346.760719
Energy at 298.15K	-346.768910
HF Energy	-345.519287
Nuclear repulsion energy	393.225796

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3222	3085	20.11
2	A'	3199	3062	24.20
3	A'	3198	3062	7.89
4	A'	3185	3050	33.51
5	A'	3174	3039	2.87
6	A'	3167	3032	4.61
7	A'	3039	2909	16.60
8	A'	1689	1618	1.47
9	A'	1663	1592	0.05
10	A'	1629	1559	0.25
11	A'	1517	1453	13.02
12	A'	1506	1442	7.05
13	A'	1477	1414	7.95
14	A'	1400	1340	3.35
15	A'	1348	1290	0.77
16	A'	1309	1253	1.45
17	A'	1267	1213	3.44
18	A'	1243	1190	0.64
19	A'	1196	1145	1.40
20	A'	1179	1129	0.39
21	A'	1142	1093	0.31
22	A'	1096	1050	1.05
23	A'	1049	1004	3.00
24	A'	974	933	7.94
25	A'	873	836	2.19
26	A'	846	810	1.14
27	A'	744	712	2.29
28	A'	604	579	1.16
29	A'	542	519	0.15
30	A'	384	368	1.19
31	A"	3073	2942	12.52
32	A"	1166	1116	1.39
33	A"	949	909	2.85
34	A"	899	860	0.70
35	A"	874	837	0.74
36	A"	866	830	0.64
37	A"	835	799	0.24
38	A"	745	713	104.78
39	A"	701	671	2.93
40	A"	561	537	9.29
41	A"	498	477	0.41
42	A"	400	383	7.53
43	A"	374	358	3.25
44	A"	204	196	3.84
45	A"	188	180	1.18

Unscaled Zero Point Vibrational Energy (zpe) 30596.7 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 29293.3 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/6-311G*

A	B	C
0.12545	0.05236	0.03720

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.291	-0.014	0.000
C2	-1.864	-1.349	0.000
C3	-0.498	-1.664	0.000
C4	-1.358	1.036	0.000
C5	0.000	0.726	0.000
C6	0.429	-0.618	0.000
C7	1.907	-0.627	0.000
C8	2.364	0.643	0.000
C9	1.214	1.631	0.000
H10	-3.356	0.211	0.000
H11	-2.602	-2.149	0.000
H12	-0.171	-2.703	0.000
H13	-1.698	2.071	0.000
H14	2.518	-1.527	0.000
H15	3.408	0.944	0.000
H16	1.239	2.286	0.883
H17	1.239	2.286	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4017	2.4367	1.4040	2.4069	2.7864	4.2418	4.7004	3.8713	1.0888	2.1581	3.4243	2.1678	5.0411	5.7788	4.3045	4.3045
C2	1.4017		1.4018	2.4376	2.7887	2.4067	3.8387	4.6732	4.2838	2.1589	1.0889	2.1677	3.4243	4.3854	5.7489	4.8601	4.8601
C3	2.4367	1.4018		2.8334	2.4409	1.3976	2.6183	3.6758	3.7131	3.4184	2.1594	1.0895	3.9234	3.0190	4.6966	4.4046	4.4046
C4	1.4040	2.4376	2.8334		1.3928	2.4352	3.6637	3.7422	2.6399	2.1614	3.4193	3.9229	1.0900	4.6464	4.7672	3.0147	3.0147
C5	2.4069	2.7887	2.4409	1.3928		1.4109	2.3379	2.3651	1.5144	3.3951	3.8775	3.4334	2.1663	3.3784	3.4154	2.1796	2.1796
C6	2.7864	2.4067	1.3976	2.4352	1.4109		1.4772	2.3092	2.3821	3.8752	3.3961	2.1700	3.4291	2.2777	3.3636	3.1419	3.1419
C7	4.2418	3.8387	2.6183	3.6637	2.3379	1.4772		1.3503	2.3622	5.3289	4.7585	2.9374	4.5027	1.0875	2.1733	3.1168	3.1168
C8	4.7004	4.6732	3.6758	3.7422	2.3651	2.3092	1.3503		1.5157	5.7359	5.6969	4.1985	4.3051	2.1754	1.0871	2.1780	2.1780
C9	3.8713	4.2838	3.7131	2.6399	1.5144	2.3821	2.3622	1.5157		4.7853	5.3713	4.5505	2.9447	3.4164	2.2996	1.1000	1.1000
H10	1.0888	2.1589	3.4184	2.1614	3.3951	3.8752	5.3289	5.7359	4.7853		2.4780	4.3171	2.4920	6.1258	6.8039	5.1186	5.1186
H11	2.1581	1.0889	2.1594	3.4193	3.8775	3.3961	4.7585	5.6969	5.3713	2.4780		2.4929	4.3165	5.1578	6.7594	5.9335	5.9335
H12	3.4243	2.1677	1.0895	3.9229	3.4334	2.1700	2.9374	4.1985	4.5505	4.3171	2.4929		5.0129	2.9357	5.1104	5.2598	5.2598
H13	2.1678	3.4243	3.9234	1.0900	2.1663	3.4291	4.5027	4.3051	2.9447	2.4920	4.3165	5.0129		5.5425	5.2291	3.0742	3.0742
H14	5.0411	4.3854	3.0190	4.6464	3.3784	2.2777	1.0875	2.1754	3.4164	6.1258	5.1578	2.9357	5.5425		2.6258	4.1175	4.1175
H15	5.7788	5.7489	4.6966	4.7672	3.4154	3.3636	2.1733	1.0871	2.2996	6.8039	6.7594	5.1104	5.2291	2.6258		2.6997	2.6997
H16	4.3045	4.8601	4.4046	3.0147	2.1796	3.1419	3.1168	2.1780	1.1000	5.1186	5.9335	5.2598	3.0742	4.1175	2.6997		1.7666
H17	4.3045	4.8601	4.4046	3.0147	2.1796	3.1419	3.1168	2.1780	1.1000	5.1186	5.9335	5.2598	3.0742	4.1175	2.6997	1.7666

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.726	C1	C2	H11	119.580
C1	C4	C5	118.769	C1	C4	H13	120.209
C2	C1	C4	120.636	C2	C1	H10	119.656
C2	C3	C6	118.570	C2	C3	H12	120.425
C3	C2	H11	119.693	C3	C6	C5	120.715
C3	C6	C7	131.210	C4	C1	H10	119.707
C4	C5	C6	120.584	C4	C5	C9	130.423
C5	C4	H13	121.022	C5	C6	C7	108.075
C5	C9	C8	102.619	C5	C9	H16	111.987
C5	C9	H17	111.987	C6	C3	H12	121.005
C6	C5	C9	108.993	C6	C7	C8	109.431
C6	C7	H14	124.569	C7	C8	C9	110.882
C7	C8	H15	125.823	C8	C7	H14	126.001
C8	C9	H16	111.761	C8	C9	H17	111.761
C9	C8	H15	123.295	H16	C9	H17	106.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: QCISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)