CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-346.371662
Energy at 298.15K	-346.380399
HF Energy	-345.463089
Nuclear repulsion energy	396.744001

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3118	17.68
2	A'	3343	3095	4.46
3	A'	3339	3092	25.79
4	A'	3326	3079	30.49
5	A'	3314	3068	2.87
6	A'	3307	3061	3.97
7	A'	3170	2935	15.80
8	A'	1789	1657	2.63
9	A'	1768	1637	0.09
10	A'	1735	1606	0.17
11	A'	1602	1484	15.51
12	A'	1591	1473	7.68
13	A'	1555	1440	4.44
14	A'	1477	1367	3.63
15	A'	1421	1315	0.37
16	A'	1371	1269	1.14
17	A'	1337	1238	3.04
18	A'	1306	1209	0.71
19	A'	1257	1164	1.62
20	A'	1239	1147	0.50
21	A'	1206	1116	0.21
22	A'	1156	1070	0.72
23	A'	1107	1025	2.68
24	A'	1017	941	7.75
25	A'	914	846	2.42
26	A'	885	819	1.26
27	A'	778	721	2.77
28	A'	632	585	1.43
29	A'	568	526	0.19
30	A'	404	374	1.23
31	A"	3206	2968	13.67
32	A"	1228	1137	1.96
33	A"	1031	954	0.50
34	A"	1008	934	2.73
35	A"	1003	928	0.01
36	A"	981	908	3.74
37	A"	925	856	0.25
38	A"	822	761	89.61
39	A"	769	712	0.06
40	A"	697	646	8.28
41	A"	576	533	3.61
42	A"	443	410	7.10
43	A"	410	379	3.13
44	A"	221	205	3.18
45	A"	205	189	0.52

Unscaled Zero Point Vibrational Energy (zpe) 32401.6 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 29997.4 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 CISD/6-31G*

A	B	C
0.12781	0.05326	0.03785

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	-0.009	0.000
C2	-1.851	-1.332	0.000
C3	-0.498	-1.647	0.000
C4	-1.344	1.029	0.000
C5	0.000	0.719	0.000
C6	0.422	-0.613	0.000
C7	1.889	-0.625	0.000
C8	2.345	0.627	0.000
C9	1.210	1.615	0.000
H10	-3.326	0.217	0.000
H11	-2.584	-2.124	0.000
H12	-0.177	-2.677	0.000
H13	-1.679	2.056	0.000
H14	2.490	-1.520	0.000
H15	3.381	0.923	0.000
H16	1.239	2.266	0.875
H17	1.239	2.266	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3883	2.4133	1.3906	2.3843	2.7600	4.2054	4.6595	3.8405	1.0792	2.1381	3.3922	2.1475	4.9948	5.7282	4.2728	4.2728
C2	1.3883		1.3883	2.4141	2.7623	2.3839	3.8061	4.6307	4.2486	2.1388	1.0793	2.1476	3.3920	4.3447	5.6970	4.8223	4.8223
C3	2.4133	1.3883		2.8060	2.4178	1.3844	2.5972	3.6413	3.6823	3.3863	2.1393	1.0798	3.8862	2.9912	4.6535	4.3695	4.3695
C4	1.3906	2.4141	2.8060		1.3796	2.4118	3.6321	3.7115	2.6206	2.1415	3.3872	3.8858	1.0803	4.6042	4.7271	2.9952	2.9952
C5	2.3843	2.7623	2.4178	1.3796		1.3975	2.3187	2.3471	1.5055	3.3638	3.8416	3.4012	2.1461	3.3486	3.3876	2.1665	2.1665
C6	2.7600	2.3839	1.3844	2.4118	1.3975		1.4670	2.2883	2.3634	3.8391	3.3646	2.1497	3.3968	2.2578	3.3337	3.1178	3.1178
C7	4.2054	3.8061	2.5972	3.6321	2.3187	1.4670		1.3328	2.3412	5.2828	4.7177	2.9124	4.4631	1.0778	2.1497	3.0895	3.0895
C8	4.6595	4.6307	3.6413	3.7115	2.3471	2.2883	1.3328		1.5053	5.6862	5.6450	4.1573	4.2702	2.1521	1.0774	2.1619	2.1619
C9	3.8405	4.2486	3.6823	2.6206	1.5055	2.3634	2.3412	1.5053		4.7465	5.3265	4.5112	2.9220	3.3866	2.2796	1.0909	1.0909
H10	1.0792	2.1388	3.3863	2.1415	3.3638	3.8391	5.2828	5.6862	4.7465		2.4550	4.2770	2.4690	6.0698	6.7445	5.0800	5.0800
H11	2.1381	1.0793	2.1393	3.3872	3.8416	3.3646	4.7177	5.6450	5.3265	2.4550		2.4701	4.2763	5.1098	6.6982	5.8863	5.8863
H12	3.3922	2.1476	1.0798	3.8858	3.4012	2.1497	2.9124	4.1573	4.5112	4.2770	2.4701		4.9660	2.9073	5.0618	5.2160	5.2160
H13	2.1475	3.3920	3.8862	1.0803	2.1461	3.3968	4.4631	4.2702	2.9220	2.4690	4.2763	4.9660		5.4924	5.1857	3.0538	3.0538
H14	4.9948	4.3447	2.9912	4.6042	3.3486	2.2578	1.0778	2.1521	3.3866	6.0698	5.1098	2.9073	5.4924		2.6000	4.0819	4.0819
H15	5.7282	5.6970	4.6535	4.7271	3.3876	3.3337	2.1497	1.0774	2.2796	6.7445	6.6982	5.0618	5.1857	2.6000		2.6758	2.6758
H16	4.2728	4.8223	4.3695	2.9952	2.1665	3.1178	3.0895	2.1619	1.0909	5.0800	5.8863	5.2160	3.0538	4.0819	2.6758		1.7508
H17	4.2728	4.8223	4.3695	2.9952	2.1665	3.1178	3.0895	2.1619	1.0909	5.0800	5.8863	5.2160	3.0538	4.0819	2.6758	1.7508

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.724	C1	C2	H11	119.580
C1	C4	C5	118.792	C1	C4	H13	120.203
C2	C1	C4	120.628	C2	C1	H10	119.652
C2	C3	C6	118.583	C2	C3	H12	120.444
C3	C2	H11	119.696	C3	C6	C5	120.710
C3	C6	C7	131.228	C4	C1	H10	119.720
C4	C5	C6	120.562	C4	C5	C9	130.495
C5	C4	H13	121.005	C5	C6	C7	108.062
C5	C9	C8	102.440	C5	C9	H16	112.124
C5	C9	H17	112.124	C6	C3	H12	120.973
C6	C5	C9	108.943	C6	C7	C8	109.537
C6	C7	H14	124.340	C7	C8	C9	111.019
C7	C8	H15	125.904	C8	C7	H14	126.123
C8	C9	H16	111.770	C8	C9	H17	111.770
C9	C8	H15	123.077	H16	C9	H17	106.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)