CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-346.840083
Energy at 298.15K
HF Energy	-345.562224
Nuclear repulsion energy	394.661926

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 QCISD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3257	3112	16.68
2	A'	3234	3089	3.89
3	A'	3231	3086	21.46
4	A'	3218	3074	28.59
5	A'	3206	3063	2.72
6	A'	3199	3056	3.49
7	A'	3064	2927	17.41
8	A'	1686	1611	1.03
9	A'	1662	1588	0.48
10	A'	1630	1557	0.64
11	A'	1520	1452	10.01
12	A'	1510	1443	5.09
13	A'	1476	1410	6.29
14	A'	1404	1341	2.96
15	A'	1353	1293	0.30
16	A'	1309	1251	0.81
17	A'	1273	1216	2.59
18	A'	1243	1187	0.85
19	A'	1199	1146	1.68
20	A'	1185	1132	0.27
21	A'	1148	1097	0.20
22	A'	1101	1051	0.80
23	A'	1051	1004	2.84
24	A'	969	926	7.34
25	A'	874	835	2.17
26	A'	847	809	0.66
27	A'	746	713	1.87
28	A'	607	580	1.23
29	A'	544	520	0.12
30	A'	387	369	1.08
31	A"	3099	2961	10.32
32	A"	1135	1084	1.04
33	A"	938	896	4.17
34	A"	840	802	0.10
35	A"	779	744	0.02
36	A"	731	699	4.73
37	A"	709	677	12.88
38	A"	658	628	38.76
39	A"	628	600	62.65
40	A"	351	335	2.71
41	A"	214	205	0.90
42	A"	173	165	1.81
43	A"	155	148	0.29
44	A"	168i	161i	0.08
45	A"	1286i	1229i	0.15

Unscaled Zero Point Vibrational Energy (zpe) 29044.2 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 27745.9 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 QCISD/TZVP

A	B	C
0.12633	0.05274	0.03747

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

Geometric Data calculated at QCISD/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.282	-0.008	0.000
C2	-1.859	-1.339	0.000
C3	-0.500	-1.657	0.000
C4	-1.351	1.036	0.000
C5	0.000	0.723	0.000
C6	0.425	-0.617	0.000
C7	1.898	-0.630	0.000
C8	2.358	0.634	0.000
C9	1.214	1.624	0.000
H10	-3.342	0.217	0.000
H11	-2.597	-2.133	0.000
H12	-0.176	-2.692	0.000
H13	-1.686	2.067	0.000
H14	2.501	-1.528	0.000
H15	3.398	0.932	0.000
H16	1.242	2.272	0.883
H17	1.242	2.272	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3963	2.4278	1.3985	2.3961	2.7747	4.2262	4.6841	3.8580	1.0834	2.1481	3.4109	2.1592	5.0187	5.7567	4.2890	4.2890
C2	1.3963		1.3963	2.4286	2.7765	2.3962	3.8241	4.6560	4.2692	2.1489	1.0835	2.1592	3.4107	4.3646	5.7264	4.8410	4.8410
C3	2.4278	1.3963		2.8241	2.4315	1.3919	2.6088	3.6624	3.7016	3.4040	2.1503	1.0841	3.9085	3.0036	4.6785	4.3870	4.3870
C4	1.3985	2.4286	2.8241		1.3871	2.4262	3.6515	3.7310	2.6316	2.1524	3.4048	3.9081	1.0845	4.6275	4.7501	3.0054	3.0054
C5	2.3961	2.7765	2.4315	1.3871		1.4053	2.3308	2.3596	1.5119	3.3799	3.8599	3.4188	2.1567	3.3647	3.4040	2.1728	2.1728
C6	2.7747	2.3962	1.3919	2.4262	1.4053		1.4731	2.3019	2.3757	3.8581	3.3810	2.1602	3.4150	2.2671	3.3514	3.1287	3.1287
C7	4.2262	3.8241	2.6088	3.6515	2.3308	1.4731		1.3444	2.3557	5.3080	4.7398	2.9249	4.4858	1.0818	2.1645	3.1028	3.1028
C8	4.6841	4.6560	3.6624	3.7310	2.3596	2.3019	1.3444		1.5136	5.7149	5.6748	4.1808	4.2908	2.1665	1.0814	2.1696	2.1696
C9	3.8580	4.2692	3.7016	2.6316	1.5119	2.3757	2.3557	1.5136		4.7679	5.3514	4.5342	2.9335	3.4051	2.2913	1.0951	1.0951
H10	1.0834	2.1489	3.4040	2.1524	3.3799	3.8581	5.3080	5.7149	4.7679		2.4651	4.2987	2.4829	6.0978	6.7771	5.1003	5.1003
H11	2.1481	1.0835	2.1503	3.4048	3.8599	3.3810	4.7398	5.6748	5.3514	2.4651		2.4840	4.2979	5.1335	6.7322	5.9090	5.9090
H12	3.4109	2.1592	1.0841	3.9081	3.4188	2.1602	2.9249	4.1808	4.5342	4.2987	2.4840		4.9926	2.9192	5.0890	5.2367	5.2367
H13	2.1592	3.4107	3.9085	1.0845	2.1567	3.4150	4.4858	4.2908	2.9335	2.4829	4.2979	4.9926		5.5190	5.2092	3.0654	3.0654
H14	5.0187	4.3646	3.0036	4.6275	3.3647	2.2671	1.0818	2.1665	3.4051	6.0978	5.1335	2.9192	5.5190		2.6178	4.0989	4.0989
H15	5.7567	5.7264	4.6785	4.7501	3.4040	3.3514	2.1645	1.0814	2.2913	6.7771	6.7322	5.0890	5.2092	2.6178		2.6873	2.6873
H16	4.2890	4.8410	4.3870	3.0054	2.1728	3.1287	3.1028	2.1696	1.0951	5.1003	5.9090	5.2367	3.0654	4.0989	2.6873		1.7660
H17	4.2890	4.8410	4.3870	3.0054	2.1728	3.1287	3.1028	2.1696	1.0951	5.1003	5.9090	5.2367	3.0654	4.0989	2.6873	1.7660

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.766	C1	C2	H11	119.511
C1	C4	C5	118.674	C1	C4	H13	120.294
C2	C1	C4	120.673	C2	C1	H10	119.595
C2	C3	C6	118.492	C2	C3	H12	120.518
C3	C2	H11	119.723	C3	C6	C5	120.742
C3	C6	C7	131.141	C4	C1	H10	119.732
C4	C5	C6	120.654	C4	C5	C9	130.349
C5	C4	H13	121.032	C5	C6	C7	108.117
C5	C9	C8	102.507	C5	C9	H16	111.917
C5	C9	H17	111.917	C6	C3	H12	120.990
C6	C5	C9	108.997	C6	C7	C8	109.488
C6	C7	H14	124.365	C7	C8	C9	110.892
C7	C8	H15	125.972	C8	C7	H14	126.148
C8	C9	H16	111.539	C8	C9	H17	111.539
C9	C8	H15	123.136	H16	C9	H17	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

All results from a given calculation for C₉H₈ (Indene)