CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-341.801383
Energy at 298.15K	-341.809511
HF Energy	-341.262991
Nuclear repulsion energy	387.893200

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 MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3547	3153	0.02
2	A'	3524	3133	1.19
3	A'	3520	3129	7.38
4	A'	3515	3124	2.44
5	A'	3508	3118	0.34
6	A'	3502	3113	0.03
7	A'	3381	3005	0.18
8	A'	1759	1564	0.81
9	A'	1734	1542	0.07
10	A'	1706	1516	0.24
11	A'	1673	1487	0.69
12	A'	1604	1426	14.67
13	A'	1599	1422	7.41
14	A'	1497	1331	2.21
15	A'	1446	1285	0.53
16	A'	1360	1209	0.26
17	A'	1345	1196	1.66
18	A'	1296	1152	0.72
19	A'	1270	1129	0.63
20	A'	1228	1091	0.78
21	A'	1207	1073	0.32
22	A'	1159	1030	1.02
23	A'	1094	973	0.57
24	A'	1045	929	0.56
25	A'	917	815	0.94
26	A'	889	790	0.95
27	A'	771	685	0.93
28	A'	629	559	0.36
29	A'	562	500	0.29
30	A'	399	354	0.13
31	A"	3485	3098	0.58
32	A"	1269	1128	0.43
33	A"	1069	950	0.00
34	A"	1056	939	0.30
35	A"	1022	909	0.80
36	A"	1020	907	0.09
37	A"	950	844	0.17
38	A"	835	742	19.74
39	A"	783	696	1.32
40	A"	752	668	4.60
41	A"	588	523	1.29
42	A"	449	399	2.68
43	A"	412	366	1.67
44	A"	223	198	1.21
45	A"	202	179	0.12

Unscaled Zero Point Vibrational Energy (zpe) 33399.6 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29688.9 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 MP2=FULL/STO-3G

A	B	C
0.12205	0.05090	0.03617

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.320	-0.003	0.000
C2	-1.895	-1.356	0.000
C3	-0.515	-1.684	0.000
C4	-1.374	1.056	0.000
C5	0.000	0.734	0.000
C6	0.429	-0.629	0.000
C7	1.933	-0.645	0.000
C8	2.402	0.633	0.000
C9	1.242	1.655	0.000
H10	-3.397	0.228	0.000
H11	-2.647	-2.161	0.000
H12	-0.192	-2.736	0.000
H13	-1.714	2.103	0.000
H14	2.541	-1.561	0.000
H15	3.459	0.938	0.000
H16	1.273	2.312	0.894
H17	1.273	2.312	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4184	2.4663	1.4202	2.4347	2.8199	4.3015	4.7649	3.9292	1.1010	2.1824	3.4645	2.1918	5.1044	5.8550	4.3664	4.3664
C2	1.4184		1.4182	2.4679	2.8219	2.4354	3.8940	4.7355	4.3485	2.1829	1.1010	2.1925	3.4644	4.4406	5.8246	4.9283	4.9283
C3	2.4663	1.4182		2.8712	2.4726	1.4157	2.6600	3.7256	3.7730	3.4581	2.1841	1.1012	3.9725	3.0585	4.7608	4.4677	4.4677
C4	1.4202	2.4679	2.8712		1.4111	2.4681	3.7186	3.7995	2.6836	2.1856	3.4594	3.9724	1.1013	4.7086	4.8340	3.0626	3.0626
C5	2.4347	2.8219	2.4726	1.4111		1.4297	2.3744	2.4040	1.5459	3.4343	3.9228	3.4761	2.1939	3.4238	3.4645	2.2149	2.2149
C6	2.8199	2.4354	1.4157	2.4681	1.4297		1.5040	2.3423	2.4246	3.9208	3.4361	2.1966	3.4731	2.3077	3.4108	3.1875	3.1875
C7	4.3015	3.8940	2.6600	3.7186	2.3744	1.5040		1.3611	2.4010	5.4008	4.8244	2.9817	4.5667	1.0994	2.1978	3.1582	3.1582
C8	4.7649	4.7355	3.7256	3.7995	2.4040	2.3423	1.3611		1.5457	5.8128	5.7704	4.2523	4.3709	2.1985	1.0996	2.2116	2.2116
C9	3.9292	4.3485	3.7730	2.6836	1.5459	2.4246	2.4010	1.5457		4.8531	5.4482	4.6194	2.9901	3.4680	2.3298	1.1095	1.1095
H10	1.1010	2.1829	3.4581	2.1856	3.4343	3.9208	5.4008	5.8128	4.8531		2.5040	4.3660	2.5192	6.2010	6.8919	5.1905	5.1905
H11	2.1824	1.1010	2.1841	3.4594	3.9228	3.4361	4.8244	5.7704	5.4482	2.5040		2.5218	4.3649	5.2220	6.8467	6.0137	6.0137
H12	3.4645	2.1925	1.1012	3.9724	3.4761	2.1966	2.9817	4.2523	4.6194	4.3660	2.5218		5.0737	2.9744	5.1791	5.3316	5.3316
H13	2.1918	3.4644	3.9725	1.1013	2.1939	3.4731	4.5667	4.3709	2.9901	2.5192	4.3649	5.0737		5.6152	5.3027	3.1247	3.1247
H14	5.1044	4.4406	3.0585	4.7086	3.4238	2.3077	1.0994	2.1985	3.4680	6.2010	5.2220	2.9744	5.6152		2.6618	4.1717	4.1717
H15	5.8550	5.8246	4.7608	4.8340	3.4645	3.4108	2.1978	1.0996	2.3298	6.8919	6.8467	5.1791	5.3027	2.6618		2.7323	2.7323
H16	4.3664	4.9283	4.4677	3.0626	2.2149	3.1875	3.1582	2.2116	1.1095	5.1905	6.0137	5.3316	3.1247	4.1717	2.7323		1.7873
H17	4.3664	4.9283	4.4677	3.0626	2.2149	3.1875	3.1582	2.2116	1.1095	5.1905	6.0137	5.3316	3.1247	4.1717	2.7323	1.7873

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.791	C1	C2	H11	119.513
C1	C4	C5	118.614	C1	C4	H13	120.210
C2	C1	C4	120.778	C2	C1	H10	119.564
C2	C3	C6	118.499	C2	C3	H12	120.454
C3	C2	H11	119.696	C3	C6	C5	120.680
C3	C6	C7	131.280	C4	C1	H10	119.658
C4	C5	C6	120.638	C4	C5	C9	130.281
C5	C4	H13	121.176	C5	C6	C7	108.040
C5	C9	C8	102.082	C5	C9	H16	112.005
C5	C9	H17	112.005	C6	C3	H12	121.047
C6	C5	C9	109.081	C6	C7	C8	109.575
C6	C7	H14	124.117	C7	C8	C9	111.221
C7	C8	H15	126.218	C8	C7	H14	126.307
C8	C9	H16	111.749	C8	C9	H17	111.749
C9	C8	H15	122.561	H16	C9	H17	107.313

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₉H₈ (Indene)