CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G**

	hartrees
Energy at 0K	-346.807679
Energy at 298.15K	-346.815929
HF Energy	-345.533995
Nuclear repulsion energy	393.628311

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3103	17.33
2	A'	3225	3080	13.10
3	A'	3224	3080	12.57
4	A'	3212	3068	28.82
5	A'	3201	3057	3.00
6	A'	3193	3050	2.94
7	A'	3064	2926	15.66
8	A'	1698	1622	0.88
9	A'	1672	1597	0.09
10	A'	1638	1565	0.30
11	A'	1522	1453	11.22
12	A'	1512	1444	5.88
13	A'	1475	1409	6.24
14	A'	1404	1341	2.94
15	A'	1350	1290	0.87
16	A'	1316	1257	1.06
17	A'	1271	1214	2.48
18	A'	1248	1192	0.81
19	A'	1198	1144	1.41
20	A'	1179	1126	0.23
21	A'	1142	1091	0.21
22	A'	1098	1048	0.67
23	A'	1052	1005	2.49
24	A'	975	932	6.05
25	A'	875	835	2.12
26	A'	849	811	0.65
27	A'	745	712	2.06
28	A'	605	578	1.15
29	A'	543	519	0.13
30	A'	385	367	1.02
31	A"	3101	2962	11.77
32	A"	1163	1111	1.31
33	A"	960	917	2.42
34	A"	928	887	0.92
35	A"	912	871	0.53
36	A"	901	861	1.13
37	A"	857	818	0.08
38	A"	754	720	88.98
39	A"	709	677	3.30
40	A"	556	531	7.19
41	A"	481	459	0.07
42	A"	398	380	7.06
43	A"	371	355	2.75
44	A"	204	195	3.39
45	A"	188	179	0.98

Unscaled Zero Point Vibrational Energy (zpe) 30800.7 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 29417.8 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/6-311G**

A	B	C
0.12573	0.05245	0.03727

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

Geometric Data calculated at CCD/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.288	-0.011	0.000
C2	-1.863	-1.346	0.000
C3	-0.499	-1.662	0.000
C4	-1.356	1.036	0.000
C5	0.000	0.724	0.000
C6	0.428	-0.617	0.000
C7	1.904	-0.628	0.000
C8	2.363	0.639	0.000
C9	1.215	1.629	0.000
H10	-3.352	0.214	0.000
H11	-2.601	-2.143	0.000
H12	-0.172	-2.698	0.000
H13	-1.692	2.071	0.000
H14	2.510	-1.528	0.000
H15	3.406	0.938	0.000
H16	1.241	2.279	0.885
H17	1.241	2.279	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4007	2.4342	1.4020	2.4038	2.7830	4.2380	4.6969	3.8683	1.0867	2.1550	3.4206	2.1654	5.0331	5.7730	4.2993	4.2993
C2	1.4007		1.3998	2.4350	2.7849	2.4036	3.8351	4.6690	4.2805	2.1558	1.0868	2.1653	3.4205	4.3772	5.7427	4.8535	4.8535
C3	2.4342	1.3998		2.8307	2.4378	1.3964	2.6165	3.6726	3.7105	3.4135	2.1562	1.0872	3.9183	3.0127	4.6917	4.3980	4.3980
C4	1.4020	2.4350	2.8307		1.3917	2.4325	3.6610	3.7408	2.6388	2.1582	3.4144	3.9179	1.0876	4.6400	4.7634	3.0122	3.0122
C5	2.4038	2.7849	2.4378	1.3917		1.4083	2.3360	2.3648	1.5147	3.3904	3.8716	3.4273	2.1623	3.3732	3.4127	2.1772	2.1772
C6	2.7830	2.4036	1.3964	2.4325	1.4083		1.4768	2.3076	2.3804	3.8696	3.3914	2.1658	3.4233	2.2733	3.3601	3.1361	3.1361
C7	4.2380	3.8351	2.6165	3.6610	2.3360	1.4768		1.3478	2.3604	5.3231	4.7534	2.9323	4.4966	1.0852	2.1701	3.1109	3.1109
C8	4.6969	4.6690	3.6726	3.7408	2.3648	2.3076	1.3478		1.5162	5.7307	5.6908	4.1914	4.3007	2.1725	1.0849	2.1757	2.1757
C9	3.8683	4.2805	3.7105	2.6388	1.5147	2.3804	2.3604	1.5162		4.7809	5.3659	4.5445	2.9404	3.4131	2.2974	1.0984	1.0984
H10	1.0867	2.1558	3.4135	2.1582	3.3904	3.8696	5.3231	5.7307	4.7809		2.4735	4.3114	2.4905	6.1155	6.7964	5.1128	5.1128
H11	2.1550	1.0868	2.1562	3.4144	3.8716	3.3914	4.7534	5.6908	5.3659	2.4735		2.4914	4.3108	5.1483	6.7514	5.9247	5.9247
H12	3.4206	2.1653	1.0872	3.9179	3.4273	2.1658	2.9323	4.1914	4.5445	4.3114	2.4914		5.0054	2.9267	5.1020	5.2496	5.2496
H13	2.1654	3.4205	3.9183	1.0876	2.1623	3.4233	4.4966	4.3007	2.9404	2.4905	4.3108	5.0054		5.5332	5.2224	3.0706	3.0706
H14	5.0331	4.3772	3.0127	4.6400	3.3732	2.2733	1.0852	2.1725	3.4131	6.1155	5.1483	2.9267	5.5332		2.6244	4.1104	4.1104
H15	5.7730	5.7427	4.6917	4.7634	3.4127	3.3601	2.1701	1.0849	2.2974	6.7964	6.7514	5.1020	5.2224	2.6244		2.6962	2.6962
H16	4.2993	4.8535	4.3980	3.0122	2.1772	3.1361	3.1109	2.1757	1.0984	5.1128	5.9247	5.2496	3.0706	4.1104	2.6962		1.7697
H17	4.2993	4.8535	4.3980	3.0122	2.1772	3.1361	3.1109	2.1757	1.0984	5.1128	5.9247	5.2496	3.0706	4.1104	2.6962	1.7697

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.734	C1	C2	H11	119.539
C1	C4	C5	118.727	C1	C4	H13	120.347
C2	C1	C4	120.647	C2	C1	H10	119.617
C2	C3	C6	118.545	C2	C3	H12	120.560
C3	C2	H11	119.727	C3	C6	C5	120.725
C3	C6	C7	131.172	C4	C1	H10	119.736
C4	C5	C6	120.621	C4	C5	C9	130.385
C5	C4	H13	120.926	C5	C6	C7	108.103
C5	C9	C8	102.560	C5	C9	H16	111.866
C5	C9	H17	111.866	C6	C3	H12	120.895
C6	C5	C9	108.994	C6	C7	C8	109.479
C6	C7	H14	124.373	C7	C8	C9	110.865
C7	C8	H15	125.919	C8	C7	H14	126.148
C8	C9	H16	111.640	C8	C9	H17	111.640
C9	C8	H15	123.216	H16	C9	H17	107.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: CCD/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)