CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-346.368212
Energy at 298.15K	-346.376948
HF Energy	-345.463094
Nuclear repulsion energy	396.825513

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3370	3113	17.33
2	A'	3345	3089	4.31
3	A'	3341	3086	25.32
4	A'	3328	3074	29.88
5	A'	3316	3063	2.81
6	A'	3309	3056	3.92
7	A'	3172	2930	15.38
8	A'	1791	1655	2.59
9	A'	1770	1635	0.09
10	A'	1737	1604	0.17
11	A'	1604	1481	15.57
12	A'	1593	1471	7.69
13	A'	1556	1437	4.56
14	A'	1477	1365	3.66
15	A'	1421	1313	0.40
16	A'	1372	1268	1.17
17	A'	1338	1236	3.04
18	A'	1307	1207	0.71
19	A'	1258	1162	1.62
20	A'	1240	1146	0.49
21	A'	1206	1114	0.22
22	A'	1157	1069	0.73
23	A'	1108	1024	2.72
24	A'	1018	940	7.73
25	A'	915	845	2.43
26	A'	886	818	1.23
27	A'	779	720	2.78
28	A'	632	584	1.43
29	A'	568	525	0.19
30	A'	404	373	1.24
31	A"	3208	2963	13.31
32	A"	1228	1135	1.96
33	A"	1031	952	0.52
34	A"	1008	931	2.69
35	A"	1001	925	0.02
36	A"	980	905	3.61
37	A"	924	854	0.25
38	A"	821	758	90.23
39	A"	769	710	0.09
40	A"	695	642	8.04
41	A"	575	531	3.59
42	A"	443	409	7.08
43	A"	410	378	3.13
44	A"	221	204	3.17
45	A"	205	189	0.54

Unscaled Zero Point Vibrational Energy (zpe) 32415.7 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 29942.4 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 CID/6-31G*

A	B	C
0.12787	0.05328	0.03787

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.270	-0.008	0.000
C2	-1.850	-1.331	0.000
C3	-0.499	-1.646	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	-3.325	0.217	0.000
H11	-2.584	-2.123	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	0.922	0.000
H16	1.239	2.265	0.875
H17	1.239	2.265	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3880	2.4127	1.3902	2.3837	2.7594	4.2045	4.6585	3.8396	1.0791	2.1377	3.3915	2.1471	4.9939	5.7271	4.2719	4.2719
C2	1.3880		1.3879	2.4136	2.7617	2.3833	3.8053	4.6297	4.2477	2.1384	1.0792	2.1472	3.3913	4.3439	5.6959	4.8213	4.8213
C3	2.4127	1.3879		2.8054	2.4172	1.3841	2.5968	3.6405	3.6815	3.3856	2.1389	1.0797	3.8855	2.9908	4.6527	4.3687	4.3687
C4	1.3902	2.4136	2.8054		1.3794	2.4113	3.6314	3.7108	2.6201	2.1411	3.3865	3.8850	1.0801	4.6034	4.7263	2.9947	2.9947
C5	2.3837	2.7617	2.4172	1.3794		1.3971	2.3182	2.3467	1.5053	3.3631	3.8408	3.4005	2.1458	3.3481	3.3871	2.1662	2.1662
C6	2.7594	2.3833	1.3841	2.4113	1.3971		1.4668	2.2878	2.3628	3.8384	3.3639	2.1494	3.3962	2.2575	3.3332	3.1171	3.1171
C7	4.2045	3.8053	2.5968	3.6314	2.3182	1.4668		1.3324	2.3407	5.2819	4.7168	2.9119	4.4623	1.0777	2.1493	3.0889	3.0889
C8	4.6585	4.6297	3.6405	3.7108	2.3467	2.2878	1.3324		1.5050	5.6851	5.6439	4.1565	4.2695	2.1517	1.0773	2.1616	2.1616
C9	3.8396	4.2477	3.6815	2.6201	1.5053	2.3628	2.3407	1.5050		4.7456	5.3254	4.5104	2.9215	3.3860	2.2793	1.0908	1.0908
H10	1.0791	2.1384	3.3856	2.1411	3.3631	3.8384	5.2819	5.6851	4.7456		2.4545	4.2763	2.4686	6.0687	6.7434	5.0790	5.0790
H11	2.1377	1.0792	2.1389	3.3865	3.8408	3.3639	4.7168	5.6439	5.3254	2.4545		2.4696	4.2755	5.1090	6.6970	5.8852	5.8852
H12	3.3915	2.1472	1.0797	3.8850	3.4005	2.1494	2.9119	4.1565	4.5104	4.2763	2.4696		4.9651	2.9068	5.0609	5.2150	5.2150
H13	2.1471	3.3913	3.8855	1.0801	2.1458	3.3962	4.4623	4.2695	2.9215	2.4686	4.2755	4.9651		5.4915	5.1849	3.0532	3.0532
H14	4.9939	4.3439	2.9908	4.6034	3.3481	2.2575	1.0777	2.1517	3.3860	6.0687	5.1090	2.9068	5.4915		2.5995	4.0812	4.0812
H15	5.7271	5.6959	4.6527	4.7263	3.3871	3.3332	2.1493	1.0773	2.2793	6.7434	6.6970	5.0609	5.1849	2.5995		2.6754	2.6754
H16	4.2719	4.8213	4.3687	2.9947	2.1662	3.1171	3.0889	2.1616	1.0908	5.0790	5.8852	5.2150	3.0532	4.0812	2.6754		1.7506
H17	4.2719	4.8213	4.3687	2.9947	2.1662	3.1171	3.0889	2.1616	1.0908	5.0790	5.8852	5.2150	3.0532	4.0812	2.6754	1.7506

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.725	C1	C2	H11	119.578
C1	C4	C5	118.789	C1	C4	H13	120.204
C2	C1	C4	120.629	C2	C1	H10	119.650
C2	C3	C6	118.583	C2	C3	H12	120.443
C3	C2	H11	119.697	C3	C6	C5	120.707
C3	C6	C7	131.228	C4	C1	H10	119.721
C4	C5	C6	120.566	C4	C5	C9	130.494
C5	C4	H13	121.007	C5	C6	C7	108.064
C5	C9	C8	102.441	C5	C9	H16	112.124
C5	C9	H17	112.124	C6	C3	H12	120.974
C6	C5	C9	108.940	C6	C7	C8	109.538
C6	C7	H14	124.341	C7	C8	C9	111.016
C7	C8	H15	125.909	C8	C7	H14	126.120
C8	C9	H16	111.771	C8	C9	H17	111.771
C9	C8	H15	123.074	H16	C9	H17	106.725

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

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

States and conformations

All results from a given calculation for C₉H₈ (Indene)