CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-346.897864
Energy at 298.15K	-346.906370
HF Energy	-345.495708
Nuclear repulsion energy	394.739318

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3097	12.55
2	A'	3244	3073	2.64
3	A'	3240	3070	16.88
4	A'	3227	3058	21.39
5	A'	3216	3047	1.95
6	A'	3209	3040	2.74
7	A'	3077	2915	12.40
8	A'	1691	1602	1.68
9	A'	1668	1580	0.04
10	A'	1637	1551	0.17
11	A'	1521	1441	12.32
12	A'	1510	1430	6.38
13	A'	1476	1399	5.02
14	A'	1404	1330	2.99
15	A'	1349	1278	0.57
16	A'	1311	1242	1.12
17	A'	1269	1202	2.71
18	A'	1247	1181	0.87
19	A'	1198	1135	1.29
20	A'	1185	1123	0.30
21	A'	1147	1087	0.19
22	A'	1097	1039	0.55
23	A'	1054	999	2.07
24	A'	974	923	6.50
25	A'	873	827	2.16
26	A'	846	801	0.92
27	A'	743	703	2.36
28	A'	602	571	1.04
29	A'	541	513	0.15
30	A'	385	364	0.95
31	A"	3113	2949	8.43
32	A"	1169	1107	1.41
33	A"	976	925	0.04
34	A"	969	919	0.51
35	A"	965	914	2.27
36	A"	938	889	3.13
37	A"	893	846	0.12
38	A"	795	753	59.70
39	A"	742	703	0.91
40	A"	704	667	11.25
41	A"	558	528	3.21
42	A"	427	404	6.13
43	A"	394	374	2.55
44	A"	213	202	2.59
45	A"	197	186	0.39

Unscaled Zero Point Vibrational Energy (zpe) 31129.5 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 29492.1 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(2df,p)

A	B	C
0.12638	0.05277	0.03748

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

Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.281	-0.011	0.000
C2	-1.858	-1.341	0.000
C3	-0.498	-1.657	0.000
C4	-1.351	1.033	0.000
C5	0.000	0.723	0.000
C6	0.426	-0.617	0.000
C7	1.898	-0.628	0.000
C8	2.356	0.635	0.000
C9	1.212	1.625	0.000
H10	-3.342	0.215	0.000
H11	-2.594	-2.136	0.000
H12	-0.173	-2.691	0.000
H13	-1.687	2.065	0.000
H14	2.499	-1.528	0.000
H15	3.396	0.935	0.000
H16	1.240	2.279	0.879
H17	1.240	2.279	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3955	2.4267	1.3986	2.3965	2.7742	4.2245	4.6824	3.8579	1.0840	2.1486	3.4103	2.1592	5.0157	5.7554	4.2916	4.2916
C2	1.3955		1.3964	2.4276	2.7769	2.3960	3.8230	4.6547	4.2692	2.1493	1.0842	2.1597	3.4099	4.3617	5.7255	4.8452	4.8452
C3	2.4267	1.3964		2.8219	2.4311	1.3908	2.6072	3.6606	3.7009	3.4041	2.1507	1.0846	3.9069	3.0002	4.6772	4.3914	4.3914
C4	1.3986	2.4276	2.8219		1.3862	2.4249	3.6489	3.7284	2.6308	2.1525	3.4050	3.9065	1.0850	4.6244	4.7477	3.0064	3.0064
C5	2.3965	2.7769	2.4311	1.3862		1.4058	2.3295	2.3578	1.5114	3.3801	3.8610	3.4185	2.1557	3.3634	3.4024	2.1755	2.1755
C6	2.7742	2.3960	1.3908	2.4249	1.4058		1.4720	2.3010	2.3762	3.8582	3.3810	2.1591	3.4141	2.2649	3.3508	3.1342	3.1342
C7	4.2245	3.8230	2.6072	3.6489	2.3295	1.4720		1.3442	2.3553	5.3068	4.7387	2.9230	4.4837	1.0823	2.1648	3.1078	3.1078
C8	4.6824	4.6547	3.6606	3.7284	2.3578	2.3010	1.3442		1.5126	5.7134	5.6739	4.1789	4.2885	2.1680	1.0818	2.1728	2.1728
C9	3.8579	4.2692	3.7009	2.6308	1.5114	2.3762	2.3553	1.5126		4.7676	5.3520	4.5334	2.9326	3.4056	2.2900	1.0962	1.0962
H10	1.0840	2.1493	3.4041	2.1525	3.3801	3.8582	5.3068	5.7134	4.7676		2.4670	4.2995	2.4823	6.0955	6.7758	5.1017	5.1017
H11	2.1486	1.0842	2.1507	3.4050	3.8610	3.3810	4.7387	5.6739	5.3520	2.4670		2.4843	4.2983	5.1302	6.7317	5.9139	5.9139
H12	3.4103	2.1597	1.0846	3.9065	3.4185	2.1591	2.9230	4.1789	4.5334	4.2995	2.4843		4.9914	2.9146	5.0875	5.2416	5.2416
H13	2.1592	3.4099	3.9069	1.0850	2.1557	3.4141	4.4837	4.2885	2.9326	2.4823	4.2983	4.9914		5.5167	5.2069	3.0637	3.0637
H14	5.0157	4.3617	3.0002	4.6244	3.3634	2.2649	1.0823	2.1680	3.4056	6.0955	5.1302	2.9146	5.5167		2.6205	4.1052	4.1052
H15	5.7554	5.7255	4.6772	4.7477	3.4024	3.3508	2.1648	1.0818	2.2900	6.7758	6.7317	5.0875	5.2069	2.6205		2.6886	2.6886
H16	4.2916	4.8452	4.3914	3.0064	2.1755	3.1342	3.1078	2.1728	1.0962	5.1017	5.9139	5.2416	3.0637	4.1052	2.6886		1.7588
H17	4.2916	4.8452	4.3914	3.0064	2.1755	3.1342	3.1078	2.1728	1.0962	5.1017	5.9139	5.2416	3.0637	4.1052	2.6886	1.7588

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.728	C1	C2	H11	119.574
C1	C4	C5	118.762	C1	C4	H13	120.253
C2	C1	C4	120.645	C2	C1	H10	119.658
C2	C3	C6	118.546	C2	C3	H12	120.520
C3	C2	H11	119.698	C3	C6	C5	120.748
C3	C6	C7	131.183	C4	C1	H10	119.697
C4	C5	C6	120.572	C4	C5	C9	130.398
C5	C4	H13	120.985	C5	C6	C7	108.069
C5	C9	C8	102.465	C5	C9	H16	112.106
C5	C9	H17	112.106	C6	C3	H12	120.934
C6	C5	C9	109.030	C6	C7	C8	109.502
C6	C7	H14	124.214	C7	C8	C9	110.934
C7	C8	H15	125.999	C8	C7	H14	126.284
C8	C9	H16	111.798	C8	C9	H17	111.798
C9	C8	H15	123.067	H16	C9	H17	106.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: QCISD/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₉H₈ (Indene)