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	-344.377570
HF Energy	-343.529319
Nuclear repulsion energy	390.620772

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	3125	15.70
2	A'	3185	3097	3.87
3	A'	3177	3089	20.65
4	A'	3161	3073	23.28
5	A'	3149	3061	1.73
6	A'	3143	3056	3.83
7	A'	3049	2964	8.41
8	A'	1636	1591	0.34
9	A'	1617	1573	0.07
10	A'	1595	1551	1.22
11	A'	1534	1491	3.29
12	A'	1507	1465	6.34
13	A'	1498	1456	11.59
14	A'	1394	1355	2.77
15	A'	1352	1314	0.88
16	A'	1296	1260	0.34
17	A'	1272	1236	2.66
18	A'	1216	1182	0.58
19	A'	1201	1167	1.06
20	A'	1179	1146	0.27
21	A'	1163	1131	0.34
22	A'	1115	1084	0.46
23	A'	1034	1005	1.58
24	A'	920	895	5.39
25	A'	878	854	1.64
26	A'	852	829	0.42
27	A'	748	727	1.00
28	A'	623	605	0.81
29	A'	544	529	0.12
30	A'	385	374	1.06
31	A"	3085	3000	9.81
32	A"	1210	1176	1.33
33	A"	986	959	0.47
34	A"	930	904	0.06
35	A"	921	895	0.29
36	A"	904	879	1.73
37	A"	855	831	0.24
38	A"	757	736	98.83
39	A"	707	688	1.68
40	A"	663	645	8.38
41	A"	547	532	5.55
42	A"	418	406	11.05
43	A"	391	380	1.71
44	A"	206	201	2.34
45	A"	187	182	2.43

Unscaled Zero Point Vibrational Energy (zpe) 30699.2 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 29848.8 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)