CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-344.369182
Energy at 298.15K	-344.377546
HF Energy	-343.529319
Nuclear repulsion energy	390.620769

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3214	3075	15.70
2	A'	3185	3046	3.87
3	A'	3177	3039	20.65
4	A'	3161	3024	23.28
5	A'	3149	3012	1.73
6	A'	3143	3006	3.83
7	A'	3049	2916	8.41
8	A'	1636	1565	0.34
9	A'	1617	1547	0.07
10	A'	1595	1526	1.22
11	A'	1534	1467	3.29
12	A'	1507	1441	6.34
13	A'	1498	1432	11.59
14	A'	1394	1333	2.77
15	A'	1352	1293	0.88
16	A'	1296	1239	0.34
17	A'	1272	1216	2.66
18	A'	1216	1163	0.58
19	A'	1201	1148	1.06
20	A'	1179	1128	0.27
21	A'	1163	1112	0.34
22	A'	1115	1066	0.46
23	A'	1034	989	1.58
24	A'	920	880	5.39
25	A'	878	840	1.64
26	A'	852	815	0.42
27	A'	748	715	1.00
28	A'	623	596	0.81
29	A'	544	520	0.12
30	A'	385	368	1.06
31	A"	3085	2951	9.81
32	A"	1210	1157	1.33
33	A"	986	943	0.47
34	A"	930	890	0.06
35	A"	921	880	0.29
36	A"	904	865	1.73
37	A"	855	817	0.24
38	A"	757	724	98.83
39	A"	707	677	1.68
40	A"	663	634	8.38
41	A"	547	523	5.55
42	A"	418	400	11.05
43	A"	391	374	1.71
44	A"	206	197	2.34
45	A"	187	179	2.43

Unscaled Zero Point Vibrational Energy (zpe) 30699.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 29363.7 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 CCD/3-21G*

A	B	C
0.12385	0.05158	0.03667

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

Geometric Data calculated at CCD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.306	0.006	0.000
C2	-1.889	-1.338	0.000
C3	-0.518	-1.666	0.000
C4	-1.358	1.053	0.000
C5	0.000	0.730	0.000
C6	0.420	-0.626	0.000
C7	1.917	-0.651	0.000
C8	2.394	0.616	0.000
C9	1.240	1.642	0.000
H10	-3.370	0.241	0.000
H11	-2.634	-2.134	0.000
H12	-0.199	-2.709	0.000
H13	-1.689	2.092	0.000
H14	2.511	-1.562	0.000
H15	3.440	0.909	0.000
H16	1.272	2.283	0.894
H17	1.272	2.283	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4075	2.4480	1.4122	2.4169	2.7984	4.2734	4.7390	3.9055	1.0897	2.1645	3.4364	2.1754	5.0660	5.8162	4.3346	4.3346
C2	1.4075		1.4098	2.4493	2.8007	2.4166	3.8670	4.7074	4.3215	2.1650	1.0897	2.1757	3.4363	4.4059	5.7830	4.8896	4.8896
C3	2.4480	1.4098		2.8456	2.4506	1.4006	2.6371	3.6990	3.7462	3.4309	2.1674	1.0905	3.9364	3.0308	4.7211	4.4269	4.4269
C4	1.4122	2.4493	2.8456		1.3962	2.4453	3.6917	3.7772	2.6644	2.1696	3.4323	3.9361	1.0909	4.6701	4.8002	3.0385	3.0385
C5	2.4169	2.8007	2.4506	1.3962		1.4187	2.3622	2.3963	1.5399	3.4053	3.8904	3.4440	2.1705	3.3995	3.4444	2.1982	2.1982
C6	2.7984	2.4166	1.4006	2.4453	1.4187		1.4966	2.3315	2.4116	3.8880	3.4062	2.1733	3.4404	2.2912	3.3869	3.1602	3.1602
C7	4.2734	3.8670	2.6371	3.6917	2.3622	1.4966		1.3543	2.3915	5.3614	4.7858	2.9510	4.5311	1.0874	2.1803	3.1349	3.1349
C8	4.7390	4.7074	3.6990	3.7772	2.3963	2.3315	1.3543		1.5440	5.7759	5.7304	4.2162	4.3417	2.1810	1.0863	2.1993	2.1993
C9	3.9055	4.3215	3.7462	2.6644	1.5399	2.4116	2.3915	1.5440		4.8186	5.4099	4.5830	2.9639	3.4472	2.3188	1.1007	1.1007
H10	1.0897	2.1650	3.4309	2.1696	3.4053	3.8880	5.3614	5.7759	4.8186		2.4858	4.3307	2.5005	6.1514	6.8425	5.1499	5.1499
H11	2.1645	1.0897	2.1674	3.4323	3.8904	3.4062	4.7858	5.7304	5.4099	2.4858		2.5020	4.3300	5.1770	6.7930	5.9637	5.9637
H12	3.4364	2.1757	1.0905	3.9361	3.4440	2.1733	2.9510	4.2162	4.5830	4.3307	2.5020		5.0269	2.9431	5.1309	5.2805	5.2805
H13	2.1754	3.4363	3.9364	1.0909	2.1705	3.4404	4.5311	4.3417	2.9639	2.5005	4.3300	5.0269		5.5676	5.2640	3.0996	3.0996
H14	5.0660	4.4059	3.0308	4.6701	3.3995	2.2912	1.0874	2.1810	3.4472	6.1514	5.1770	2.9431	5.5676		2.6391	4.1376	4.1376
H15	5.8162	5.7830	4.7211	4.8002	3.4444	3.3869	2.1803	1.0863	2.3188	6.8425	6.7930	5.1309	5.2640	2.6391		2.7181	2.7181
H16	4.3346	4.8896	4.4269	3.0385	2.1982	3.1602	3.1349	2.1993	1.1007	5.1499	5.9637	5.2805	3.0996	4.1376	2.7181		1.7888
H17	4.3346	4.8896	4.4269	3.0385	2.1982	3.1602	3.1349	2.1993	1.1007	5.1499	5.9637	5.2805	3.0996	4.1376	2.7181	1.7888

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.667	C1	C2	H11	119.629
C1	C4	C5	118.767	C1	C4	H13	120.168
C2	C1	C4	120.608	C2	C1	H10	119.679
C2	C3	C6	118.607	C2	C3	H12	120.417
C3	C2	H11	119.705	C3	C6	C5	120.736
C3	C6	C7	131.046	C4	C1	H10	119.713
C4	C5	C6	120.616	C4	C5	C9	130.253
C5	C4	H13	121.064	C5	C6	C7	108.218
C5	C9	C8	101.979	C5	C9	H16	111.627
C5	C9	H17	111.627	C6	C3	H12	120.977
C6	C5	C9	109.131	C6	C7	C8	109.635
C6	C7	H14	124.150	C7	C8	C9	111.036
C7	C8	H15	126.247	C8	C7	H14	126.216
C8	C9	H16	111.423	C8	C9	H17	111.423
C9	C8	H15	122.717	H16	C9	H17	108.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CCD/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: CCD/3-21G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)