CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-346.710212
Energy at 298.15K	-346.718637
HF Energy	-345.487259
Nuclear repulsion energy	391.814474

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3117	15.54
2	A'	3234	3094	19.84
3	A'	3233	3093	3.70
4	A'	3221	3082	26.87
5	A'	3209	3071	2.98
6	A'	3202	3063	2.62
7	A'	3067	2934	15.34
8	A'	1705	1631	0.97
9	A'	1677	1604	0.09
10	A'	1645	1574	0.22
11	A'	1521	1455	11.31
12	A'	1510	1445	5.32
13	A'	1448	1386	5.79
14	A'	1404	1343	2.69
15	A'	1346	1288	2.25
16	A'	1323	1266	0.45
17	A'	1266	1211	1.81
18	A'	1245	1191	1.24
19	A'	1192	1140	1.23
20	A'	1172	1121	0.16
21	A'	1135	1085	0.31
22	A'	1090	1043	0.80
23	A'	1052	1007	2.72
24	A'	974	932	5.80
25	A'	872	834	2.08
26	A'	847	810	0.66
27	A'	743	711	2.09
28	A'	602	576	1.14
29	A'	541	518	0.13
30	A'	384	367	0.99
31	A"	3111	2977	10.97
32	A"	1155	1105	1.38
33	A"	970	928	0.37
34	A"	956	915	0.02
35	A"	946	905	0.90
36	A"	932	891	3.48
37	A"	877	839	0.06
38	A"	774	740	69.92
39	A"	722	691	0.73
40	A"	652	623	6.12
41	A"	544	520	3.06
42	A"	416	398	7.46
43	A"	385	368	3.04
44	A"	209	200	3.11
45	A"	193	185	0.69

Unscaled Zero Point Vibrational Energy (zpe) 30978.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 29637.1 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 CCD/cc-pVDZ

A	B	C
0.12453	0.05202	0.03695

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.298	-0.016	0.000
C2	-1.868	-1.356	0.000
C3	-0.497	-1.671	0.000
C4	-1.363	1.038	0.000
C5	0.000	0.728	0.000
C6	0.432	-0.620	0.000
C7	1.913	-0.627	0.000
C8	2.370	0.649	0.000
C9	1.216	1.638	0.000
H10	-3.370	0.209	0.000
H11	-2.610	-2.162	0.000
H12	-0.166	-2.715	0.000
H13	-1.705	2.079	0.000
H14	2.528	-1.532	0.000
H15	3.421	0.952	0.000
H16	1.240	2.296	0.890
H17	1.240	2.296	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4071	2.4453	1.4084	2.4153	2.7956	4.2550	4.7148	3.8835	1.0956	2.1683	3.4395	2.1778	5.0586	5.8003	4.3196	4.3196
C2	1.4071		1.4063	2.4462	2.7986	2.4147	3.8506	4.6883	4.2981	2.1690	1.0957	2.1782	3.4392	4.3997	5.7708	4.8779	4.8779
C3	2.4453	1.4063		2.8435	2.4497	1.4027	2.6266	3.6884	3.7260	3.4329	2.1693	1.0959	3.9398	3.0288	4.7154	4.4215	4.4215
C4	1.4084	2.4462	2.8435		1.3982	2.4434	3.6752	3.7533	2.6481	2.1712	3.4339	3.9394	1.0963	4.6636	4.7852	3.0259	3.0259
C5	2.4153	2.7986	2.4497	1.3982		1.4153	2.3444	2.3710	1.5187	3.4099	3.8942	3.4472	2.1757	3.3912	3.4284	2.1887	2.1887
C6	2.7956	2.4147	1.4027	2.4434	1.4153		1.4813	2.3167	2.3902	3.8912	3.4106	2.1790	3.4427	2.2863	3.3776	3.1544	3.1544
C7	4.2550	3.8506	2.6266	3.6752	2.3444	1.4813		1.3560	2.3703	5.3489	4.7767	2.9466	4.5185	1.0942	2.1840	3.1292	3.1292
C8	4.7148	4.6883	3.6884	3.7533	2.3710	2.3167	1.3560		1.5196	5.7568	5.7189	4.2133	4.3184	2.1875	1.0941	2.1861	2.1861
C9	3.8835	4.2981	3.7260	2.6481	1.5187	2.3902	2.3703	1.5196		4.8035	5.3925	4.5674	2.9539	3.4312	2.3094	1.1070	1.1070
H10	1.0956	2.1690	3.4329	2.1712	3.4099	3.8912	5.3489	5.7568	4.8035		2.4893	4.3378	2.5044	6.1499	6.8318	5.1388	5.1388
H11	2.1683	1.0957	2.1693	3.4339	3.8942	3.4106	4.7767	5.7189	5.3925	2.4893		2.5063	4.3368	5.1770	6.7880	5.9579	5.9579
H12	3.4395	2.1782	1.0959	3.9394	3.4472	2.1790	2.9466	4.2133	4.5674	4.3378	2.5063		5.0356	2.9425	5.1303	5.2808	5.2808
H13	2.1778	3.4392	3.9398	1.0963	2.1757	3.4427	4.5185	4.3184	2.9539	2.5044	4.3368	5.0356		5.5645	5.2484	3.0845	3.0845
H14	5.0586	4.3997	3.0288	4.6636	3.3912	2.2863	1.0942	2.1875	3.4312	6.1499	5.1770	2.9425	5.5645		2.6403	4.1362	4.1362
H15	5.8003	5.7708	4.7154	4.7852	3.4284	3.3776	2.1840	1.0941	2.3094	6.8318	6.7880	5.1303	5.2484	2.6403		2.7115	2.7115
H16	4.3196	4.8779	4.4215	3.0259	2.1887	3.1544	3.1292	2.1861	1.1070	5.1388	5.9579	5.2808	3.0845	4.1362	2.7115		1.7793
H17	4.3196	4.8779	4.4215	3.0259	2.1887	3.1544	3.1292	2.1861	1.1070	5.1388	5.9579	5.2808	3.0845	4.1362	2.7115	1.7793

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.722	C1	C2	H11	119.557
C1	C4	C5	118.766	C1	C4	H13	120.281
C2	C1	C4	120.648	C2	C1	H10	119.629
C2	C3	C6	118.551	C2	C3	H12	120.537
C3	C2	H11	119.722	C3	C6	C5	120.752
C3	C6	C7	131.200	C4	C1	H10	119.723
C4	C5	C6	120.561	C4	C5	C9	130.381
C5	C4	H13	120.952	C5	C6	C7	108.047
C5	C9	C8	102.595	C5	C9	H16	111.981
C5	C9	H17	111.981	C6	C3	H12	120.912
C6	C5	C9	109.059	C6	C7	C8	109.396
C6	C7	H14	124.491	C7	C8	C9	110.903
C7	C8	H15	125.759	C8	C7	H14	126.113
C8	C9	H16	111.710	C8	C9	H17	111.710
C9	C8	H15	123.338	H16	C9	H17	106.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)