CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-346.119613
Energy at 298.15K	-346.127611
HF Energy	-345.331670
Nuclear repulsion energy	389.886733

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3097	22.40
2	A'	3207	3068	6.52
3	A'	3203	3064	32.71
4	A'	3185	3047	33.31
5	A'	3170	3033	1.99
6	A'	3163	3027	9.61
7	A'	3052	2920	11.63
8	A'	1646	1575	0.80
9	A'	1617	1547	0.12
10	A'	1585	1517	0.77
11	A'	1528	1462	3.96
12	A'	1501	1436	5.71
13	A'	1493	1429	12.50
14	A'	1419	1357	1.31
15	A'	1382	1322	2.15
16	A'	1336	1279	0.81
17	A'	1273	1218	2.67
18	A'	1251	1197	0.58
19	A'	1219	1166	0.80
20	A'	1211	1158	0.92
21	A'	1163	1113	0.28
22	A'	1110	1062	0.64
23	A'	1041	996	2.23
24	A'	962	921	6.12
25	A'	879	841	2.22
26	A'	857	820	0.79
27	A'	747	715	1.28
28	A'	613	587	1.16
29	A'	544	521	0.16
30	A'	389	372	1.18
31	A"	3092	2958	13.55
32	A"	1160	1110	1.57
33	A"	989	946	0.71
34	A"	865	828	0.03
35	A"	840	804	0.58
36	A"	820	784	0.27
37	A"	804	769	0.00
38	A"	712	682	98.32
39	A"	676	647	17.29
40	A"	515	492	4.38
41	A"	424	406	1.12
42	A"	387	370	5.18
43	A"	360	344	1.94
44	A"	200	191	1.55
45	A"	176	169	1.83

Unscaled Zero Point Vibrational Energy (zpe) 30500.7 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 29183.1 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 MP2/6-31G

A	B	C
0.12308	0.05150	0.03656

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

Geometric Data calculated at MP2/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	-0.012	0.000
C2	-1.879	-1.361	0.000
C3	-0.502	-1.680	0.000
C4	-1.370	1.046	0.000
C5	0.000	0.733	0.000
C6	0.435	-0.626	0.000
C7	1.919	-0.637	0.000
C8	2.386	0.648	0.000
C9	1.225	1.649	0.000
H10	-3.378	0.212	0.000
H11	-2.620	-2.163	0.000
H12	-0.177	-2.723	0.000
H13	-1.712	2.084	0.000
H14	2.533	-1.537	0.000
H15	3.432	0.950	0.000
H16	1.251	2.305	0.886
H17	1.251	2.305	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4163	2.4599	1.4163	2.4278	2.8131	4.2753	4.7425	3.9062	1.0913	2.1726	3.4495	2.1802	5.0778	5.8223	4.3405	4.3405
C2	1.4163		1.4136	2.4610	2.8141	2.4283	3.8667	4.7148	4.3239	2.1734	1.0913	2.1798	3.4496	4.4158	5.7921	4.9015	4.9015
C3	2.4599	1.4136		2.8608	2.4647	1.4102	2.6360	3.7092	3.7497	3.4429	2.1724	1.0926	3.9538	3.0383	4.7316	4.4423	4.4423
C4	1.4163	2.4610	2.8608		1.4049	2.4601	3.6942	3.7765	2.6636	2.1751	3.4441	3.9534	1.0930	4.6802	4.8024	3.0394	3.0394
C5	2.4278	2.8141	2.4647	1.4049		1.4270	2.3578	2.3874	1.5292	3.4184	3.9053	3.4607	2.1811	3.4016	3.4386	2.1955	2.1955
C6	2.8131	2.4283	1.4102	2.4601	1.4270		1.4841	2.3300	2.4077	3.9043	3.4198	2.1846	3.4576	2.2875	3.3857	3.1684	3.1684
C7	4.2753	3.8667	2.6360	3.6942	2.3578	1.4841		1.3671	2.3884	5.3650	4.7886	2.9572	4.5376	1.0898	2.1921	3.1437	3.1437
C8	4.7425	4.7148	3.7092	3.7765	2.3874	2.3300	1.3671		1.5324	5.7807	5.7410	4.2347	4.3425	2.1902	1.0886	2.1946	2.1946
C9	3.9062	4.3239	3.7497	2.6636	1.5292	2.4077	2.3884	1.5324		4.8223	5.4139	4.5908	2.9695	3.4437	2.3149	1.1030	1.1030
H10	1.0913	2.1734	3.4429	2.1751	3.4184	3.9043	5.3650	5.7807	4.8223		2.4932	4.3433	2.5060	6.1648	6.8501	5.1573	5.1573
H11	2.1726	1.0913	2.1724	3.4441	3.9053	3.4198	4.7886	5.7410	5.4139	2.4932		2.5063	4.3429	5.1908	6.8052	5.9774	5.9774
H12	3.4495	2.1798	1.0926	3.9534	3.4607	2.1846	2.9572	4.2347	4.5908	4.3433	2.5063		5.0464	2.9581	5.1489	5.3010	5.3010
H13	2.1802	3.4496	3.9538	1.0930	2.1811	3.4576	4.5376	4.3425	2.9695	2.5060	4.3429	5.0464		5.5800	5.2678	3.1013	3.1013
H14	5.0778	4.4158	3.0383	4.6802	3.4016	2.2875	1.0898	2.1902	3.4437	6.1648	5.1908	2.9581	5.5800		2.6441	4.1456	4.1456
H15	5.8223	5.7921	4.7316	4.8024	3.4386	3.3857	2.1921	1.0886	2.3149	6.8501	6.8052	5.1489	5.2678	2.6441		2.7159	2.7159
H16	4.3405	4.9015	4.4423	3.0394	2.1955	3.1684	3.1437	2.1946	1.1030	5.1573	5.9774	5.3010	3.1013	4.1456	2.7159		1.7728
H17	4.3405	4.9015	4.4423	3.0394	2.1955	3.1684	3.1437	2.1946	1.1030	5.1573	5.9774	5.3010	3.1013	4.1456	2.7159	1.7728

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.743	C1	C2	H11	119.527
C1	C4	C5	118.756	C1	C4	H13	120.094
C2	C1	C4	120.643	C2	C1	H10	119.601
C2	C3	C6	118.618	C2	C3	H12	120.317
C3	C2	H11	119.730	C3	C6	C5	120.621
C3	C6	C7	131.208	C4	C1	H10	119.756
C4	C5	C6	120.620	C4	C5	C9	130.360
C5	C4	H13	121.150	C5	C6	C7	108.172
C5	C9	C8	102.477	C5	C9	H16	112.027
C5	C9	H17	112.027	C6	C3	H12	121.065
C6	C5	C9	109.020	C6	C7	C8	109.543
C6	C7	H14	124.724	C7	C8	C9	110.787
C7	C8	H15	126.042	C8	C7	H14	125.732
C8	C9	H16	111.725	C8	C9	H17	111.725
C9	C8	H15	123.170	H16	C9	H17	106.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₉H₈ (Indene)