CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-344.333138
Energy at 298.15K	-344.341473
HF Energy	-343.529559
Nuclear repulsion energy	390.863078

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3081	13.03
2	A'	3221	3053	3.60
3	A'	3213	3046	19.23
4	A'	3196	3030	19.08
5	A'	3182	3017	1.01
6	A'	3177	3012	5.27
7	A'	3088	2927	4.63
8	A'	1611	1527	0.88
9	A'	1591	1508	0.46
10	A'	1573	1491	2.48
11	A'	1539	1459	3.23
12	A'	1502	1424	6.74
13	A'	1483	1406	11.40
14	A'	1400	1327	3.05
15	A'	1359	1289	0.42
16	A'	1335	1265	1.11
17	A'	1269	1203	3.37
18	A'	1239	1174	0.22
19	A'	1211	1148	1.73
20	A'	1200	1137	0.59
21	A'	1168	1107	0.22
22	A'	1113	1055	0.53
23	A'	1031	977	1.88
24	A'	927	879	6.25
25	A'	880	834	2.39
26	A'	856	812	0.51
27	A'	746	707	1.08
28	A'	622	590	1.09
29	A'	545	517	0.15
30	A'	385	365	1.29
31	A"	3129	2967	6.55
32	A"	1205	1142	1.53
33	A"	983	932	0.38
34	A"	917	869	0.01
35	A"	908	861	0.39
36	A"	888	842	0.79
37	A"	844	800	0.18
38	A"	749	710	106.61
39	A"	704	667	5.19
40	A"	639	606	4.07
41	A"	547	519	5.84
42	A"	414	392	10.42
43	A"	389	369	2.69
44	A"	206	195	2.54
45	A"	185	175	2.49

Unscaled Zero Point Vibrational Energy (zpe) 30810.1 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 29208.0 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/3-21G*

A	B	C
0.12385	0.05168	0.03672

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.001	0.000
C2	-1.883	-1.345	0.000
C3	-0.512	-1.669	0.000
C4	-1.361	1.050	0.000
C5	0.000	0.731	0.000
C6	0.426	-0.625	0.000
C7	1.913	-0.646	0.000
C8	2.389	0.626	0.000
C9	1.234	1.643	0.000
H10	-3.367	0.231	0.000
H11	-2.625	-2.140	0.000
H12	-0.192	-2.709	0.000
H13	-1.695	2.086	0.000
H14	2.513	-1.550	0.000
H15	3.432	0.919	0.000
H16	1.264	2.283	0.892
H17	1.264	2.283	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4100	2.4497	1.4113	2.4178	2.8011	4.2675	4.7351	3.9017	1.0870	2.1639	3.4358	2.1723	5.0616	5.8100	4.3290	4.3290
C2	1.4100		1.4085	2.4508	2.8027	2.4180	3.8601	4.7046	4.3180	2.1647	1.0871	2.1724	3.4356	4.4011	5.7771	4.8846	4.8846
C3	2.4497	1.4085		2.8483	2.4543	1.4032	2.6325	3.6994	3.7446	3.4294	2.1641	1.0882	3.9367	3.0279	4.7177	4.4238	4.4238
C4	1.4113	2.4508	2.8483		1.3977	2.4490	3.6875	3.7735	2.6622	2.1668	3.4306	3.9365	1.0885	4.6658	4.7948	3.0341	3.0341
C5	2.4178	2.8027	2.4543	1.3977		1.4216	2.3577	2.3910	1.5347	3.4040	3.8897	3.4458	2.1700	3.3944	3.4373	2.1911	2.1911
C6	2.8011	2.4180	1.4032	2.4490	1.4216		1.4880	2.3283	2.4084	3.8881	3.4054	2.1737	3.4420	2.2835	3.3800	3.1555	3.1555
C7	4.2675	3.8601	2.6325	3.6875	2.3577	1.4880		1.3586	2.3881	5.3529	4.7774	2.9480	4.5262	1.0849	2.1809	3.1303	3.1303
C8	4.7351	4.7046	3.6994	3.7735	2.3910	2.3283	1.3586		1.5384	5.7694	5.7258	4.2178	4.3369	2.1803	1.0836	2.1920	2.1920
C9	3.9017	4.3180	3.7446	2.6622	1.5347	2.4084	2.3881	1.5384		4.8132	5.4037	4.5804	2.9628	3.4401	2.3142	1.0979	1.0979
H10	1.0870	2.1647	3.4294	2.1668	3.4040	3.8881	5.3529	5.7694	4.8132		2.4842	4.3271	2.4968	6.1443	6.8339	5.1431	5.1431
H11	2.1639	1.0871	2.1641	3.4306	3.8897	3.4054	4.7774	5.7258	5.4037	2.4842		2.4980	4.3262	5.1716	6.7852	5.9562	5.9562
H12	3.4358	2.1724	1.0882	3.9365	3.4458	2.1737	2.9480	4.2178	4.5804	4.3271	2.4980		5.0249	2.9436	5.1285	5.2764	5.2764
H13	2.1723	3.4356	3.9367	1.0885	2.1700	3.4420	4.5262	4.3369	2.9628	2.4968	4.3262	5.0249		5.5617	5.2585	3.0969	3.0969
H14	5.0616	4.4011	3.0279	4.6658	3.3944	2.2835	1.0849	2.1803	3.4401	6.1443	5.1716	2.9436	5.5617		2.6346	4.1293	4.1293
H15	5.8100	5.7771	4.7177	4.7948	3.4373	3.3800	2.1809	1.0836	2.3142	6.8339	6.7852	5.1285	5.2585	2.6346		2.7125	2.7125
H16	4.3290	4.8846	4.4238	3.0341	2.1911	3.1555	3.1303	2.1920	1.0979	5.1431	5.9562	5.2764	3.0969	4.1293	2.7125		1.7832
H17	4.3290	4.8846	4.4238	3.0341	2.1911	3.1555	3.1303	2.1920	1.0979	5.1431	5.9562	5.2764	3.0969	4.1293	2.7125	1.7832

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.721	C1	C2	H11	119.571
C1	C4	C5	118.797	C1	C4	H13	120.134
C2	C1	C4	120.617	C2	C1	H10	119.651
C2	C3	C6	118.625	C2	C3	H12	120.403
C3	C2	H11	119.708	C3	C6	C5	120.645
C3	C6	C7	131.130	C4	C1	H10	119.732
C4	C5	C6	120.595	C4	C5	C9	130.359
C5	C4	H13	121.069	C5	C6	C7	108.225
C5	C9	C8	102.166	C5	C9	H16	111.598
C5	C9	H17	111.598	C6	C3	H12	120.972
C6	C5	C9	109.045	C6	C7	C8	109.670
C6	C7	H14	124.378	C7	C8	C9	110.893
C7	C8	H15	126.135	C8	C7	H14	125.952
C8	C9	H16	111.410	C8	C9	H17	111.410
C9	C8	H15	122.972	H16	C9	H17	108.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2=FULL/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)