CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-344.190959
Energy at 298.15K	-344.199730
HF Energy	-343.534253
Nuclear repulsion energy	394.131309

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3335	3103	14.14
2	A'	3305	3075	2.57
3	A'	3298	3069	19.89
4	A'	3282	3054	21.83
5	A'	3269	3042	1.99
6	A'	3263	3036	3.14
7	A'	3155	2935	7.52
8	A'	1720	1601	1.62
9	A'	1703	1585	0.06
10	A'	1676	1559	0.88
11	A'	1577	1468	5.62
12	A'	1570	1461	7.03
13	A'	1560	1451	15.36
14	A'	1449	1349	2.79
15	A'	1407	1309	1.00
16	A'	1349	1255	0.43
17	A'	1322	1230	3.64
18	A'	1264	1176	0.73
19	A'	1249	1162	1.29
20	A'	1231	1145	0.53
21	A'	1210	1126	0.29
22	A'	1158	1078	0.82
23	A'	1081	1006	2.20
24	A'	960	893	7.75
25	A'	915	852	2.55
26	A'	887	825	0.81
27	A'	780	726	1.40
28	A'	648	603	1.14
29	A'	568	528	0.16
30	A'	401	373	1.36
31	A"	3191	2970	8.38
32	A"	1257	1169	1.89
33	A"	1038	966	0.07
34	A"	1022	951	0.06
35	A"	1004	934	0.58
36	A"	986	918	4.64
37	A"	923	859	0.32
38	A"	819	762	105.95
39	A"	763	710	0.62
40	A"	732	681	15.38
41	A"	586	545	6.35
42	A"	447	416	12.43
43	A"	415	386	3.02
44	A"	218	203	3.47
45	A"	200	186	2.01

Unscaled Zero Point Vibrational Energy (zpe) 32094.5 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 29864.0 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 CID/3-21G*

A	B	C
0.12618	0.05248	0.03732

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	0.009	0.000
C2	-1.874	-1.324	0.000
C3	-0.516	-1.650	0.000
C4	-1.346	1.045	0.000
C5	0.000	0.723	0.000
C6	0.415	-0.620	0.000
C7	1.900	-0.646	0.000
C8	2.374	0.606	0.000
C9	1.232	1.626	0.000
H10	-3.340	0.242	0.000
H11	-2.613	-2.111	0.000
H12	-0.201	-2.683	0.000
H13	-1.673	2.075	0.000
H14	2.487	-1.550	0.000
H15	3.411	0.894	0.000
H16	1.265	2.262	0.887
H17	1.265	2.262	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3945	2.4256	1.3991	2.3952	2.7734	4.2370	4.6980	3.8721	1.0799	2.1447	3.4051	2.1558	5.0213	5.7657	4.2984	4.2984
C2	1.3945		1.3967	2.4267	2.7754	2.3951	3.8344	4.6655	4.2835	2.1454	1.0800	2.1560	3.4049	4.3673	5.7317	4.8475	4.8475
C3	2.4256	1.3967		2.8194	2.4285	1.3884	2.6161	3.6657	3.7128	3.3996	2.1476	1.0807	3.9004	3.0049	4.6790	4.3884	4.3884
C4	1.3991	2.4267	2.8194		1.3838	2.4234	3.6601	3.7456	2.6428	2.1497	3.4008	3.9001	1.0810	4.6288	4.7597	3.0144	3.0144
C5	2.3952	2.7754	2.4285	1.3838		1.4059	2.3422	2.3768	1.5273	3.3747	3.8553	3.4127	2.1506	3.3696	3.4156	2.1804	2.1804
C6	2.7734	2.3951	1.3884	2.4234	1.4059		1.4850	2.3104	2.3896	3.8533	3.3758	2.1536	3.4092	2.2712	3.3567	3.1324	3.1324
C7	4.2370	3.8344	2.6161	3.6601	2.3422	1.4850		1.3386	2.3681	5.3151	4.7451	2.9265	4.4911	1.0776	2.1577	3.1056	3.1056
C8	4.6980	4.6655	3.6657	3.7456	2.3768	2.3104	1.3386		1.5309	5.7256	5.6791	4.1770	4.3050	2.1584	1.0768	2.1810	2.1810
C9	3.8721	4.2835	3.7128	2.6428	1.5273	2.3896	2.3681	1.5309		4.7772	5.3621	4.5412	2.9394	3.4145	2.2987	1.0918	1.0918
H10	1.0799	2.1454	3.3996	2.1497	3.3747	3.8533	5.3151	5.7256	4.7772		2.4632	4.2915	2.4779	6.0970	6.7830	5.1065	5.1065
H11	2.1447	1.0800	2.1476	3.4008	3.8553	3.3758	4.7451	5.6791	5.3621	2.4632		2.4794	4.2906	5.1315	6.7324	5.9120	5.9120
H12	3.4051	2.1560	1.0807	3.9001	3.4127	2.1536	2.9265	4.1770	4.5412	4.2915	2.4794		4.9811	2.9175	5.0838	5.2336	5.2336
H13	2.1558	3.4049	3.9004	1.0810	2.1506	3.4092	4.4911	4.3050	2.9394	2.4779	4.2906	4.9811		5.5178	5.2194	3.0747	3.0747
H14	5.0213	4.3673	3.0049	4.6288	3.3696	2.2712	1.0776	2.1584	3.4145	6.0970	5.1315	2.9175	5.5178		2.6124	4.0995	4.0995
H15	5.7657	5.7317	4.6790	4.7597	3.4156	3.3567	2.1577	1.0768	2.2987	6.7830	6.7324	5.0838	5.2194	2.6124		2.6948	2.6948
H16	4.2984	4.8475	4.3884	3.0144	2.1804	3.1324	3.1056	2.1810	1.0918	5.1065	5.9120	5.2336	3.0747	4.0995	2.6948		1.7737
H17	4.2984	4.8475	4.3884	3.0144	2.1804	3.1324	3.1056	2.1810	1.0918	5.1065	5.9120	5.2336	3.0747	4.0995	2.6948	1.7737

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.680	C1	C2	H11	119.620
C1	C4	C5	118.786	C1	C4	H13	120.194
C2	C1	C4	120.602	C2	C1	H10	119.691
C2	C3	C6	118.620	C2	C3	H12	120.445
C3	C2	H11	119.700	C3	C6	C5	120.703
C3	C6	C7	131.100	C4	C1	H10	119.707
C4	C5	C6	120.609	C4	C5	C9	130.355
C5	C4	H13	121.020	C5	C6	C7	108.197
C5	C9	C8	102.004	C5	C9	H16	111.634
C5	C9	H17	111.634	C6	C3	H12	120.935
C6	C5	C9	109.036	C6	C7	C8	109.711
C6	C7	H14	124.043	C7	C8	C9	111.053
C7	C8	H15	126.251	C8	C7	H14	126.246
C8	C9	H16	111.428	C8	C9	H17	111.428
C9	C8	H15	122.697	H16	C9	H17	108.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

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

States and conformations

All results from a given calculation for C₉H₈ (Indene)