CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-54.672277
Energy at 298.15K
HF Energy	-53.898470
Nuclear repulsion energy	192.504123

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 MP2/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3091	33.69
2	A'	3145	3070	44.14
3	A'	3138	3063	8.07
4	A'	3127	3052	50.02
5	A'	3113	3039	3.13
6	A'	3106	3032	10.52
7	A'	2977	2905	21.10
8	A'	1611	1572	0.61
9	A'	1578	1540	0.11
10	A'	1536	1499	1.24
11	A'	1480	1444	5.63
12	A'	1463	1428	12.12
13	A'	1452	1418	6.86
14	A'	1388	1355	1.14
15	A'	1348	1315	2.88
16	A'	1309	1278	0.40
17	A'	1253	1222	3.42
18	A'	1224	1194	0.25
19	A'	1184	1155	1.71
20	A'	1181	1153	0.34
21	A'	1129	1102	0.41
22	A'	1076	1051	1.36
23	A'	1005	981	3.49
24	A'	945	922	9.02
25	A'	852	832	2.22
26	A'	831	811	1.02
27	A'	720	703	1.02
28	A'	594	580	1.29
29	A'	529	516	0.18
30	A'	375	366	1.36
31	A"	3033	2960	18.73
32	A"	1102	1075	1.38
33	A"	945	923	2.48
34	A"	753	735	1.22
35	A"	709	692	0.73
36	A"	676	660	44.10
37	A"	654	639	8.05
38	A"	590	576	28.42
39	A"	564	551	73.46
40	A"	345	337	2.01
41	A"	215	210	1.79
42	A"	192	187	3.00
43	A"	168	164	0.02
44	A"	66	64	0.05
45	A"	987i	963i	0.50

Unscaled Zero Point Vibrational Energy (zpe) 28430.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 27747.9 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 MP2/CEP-121G

A	B	C
0.12046	0.05052	0.03583

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.335	-0.015	0.000
C2	-1.896	-1.380	0.000
C3	-0.502	-1.700	0.000
C4	-1.385	1.058	0.000
C5	0.000	0.742	0.000
C6	0.440	-0.630	0.000
C7	1.938	-0.641	0.000
C8	2.409	0.660	0.000
C9	1.234	1.668	0.000
H10	-3.407	0.208	0.000
H11	-2.637	-2.185	0.000
H12	-0.172	-2.745	0.000
H13	-1.728	2.099	0.000
H14	2.552	-1.546	0.000
H15	3.460	0.958	0.000
H16	1.258	2.320	0.894
H17	1.258	2.320	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4334	2.4898	1.4334	2.4547	2.8424	4.3185	4.7917	3.9457	1.0947	2.1908	3.4828	2.1999	5.1212	5.8763	4.3775	4.3775
C2	1.4334		1.4303	2.4911	2.8455	2.4533	3.9043	4.7635	4.3684	2.1918	1.0946	2.1991	3.4831	4.4512	5.8441	4.9433	4.9433
C3	2.4898	1.4303		2.8967	2.4934	1.4255	2.6597	3.7473	3.7892	3.4755	2.1896	1.0955	3.9926	3.0580	4.7713	4.4790	4.4790
C4	1.4334	2.4911	2.8967		1.4210	2.4869	3.7328	3.8152	2.6890	2.1927	3.4768	3.9922	1.0959	4.7208	4.8466	3.0623	3.0623
C5	2.4547	2.8455	2.4934	1.4210		1.4413	2.3812	2.4104	1.5425	3.4481	3.9400	3.4912	2.1975	3.4276	3.4670	2.2073	2.2073
C6	2.8424	2.4533	1.4255	2.4869	1.4413		1.4978	2.3538	2.4316	3.9370	3.4478	2.2012	3.4862	2.3019	3.4124	3.1898	3.1898
C7	4.3185	3.9043	2.6597	3.7328	2.3812	1.4978		1.3839	2.4146	5.4116	4.8285	2.9790	4.5774	1.0932	2.2082	3.1677	3.1677
C8	4.7917	4.7635	3.7473	3.8152	2.4104	2.3538	1.3839		1.5486	5.8330	5.7928	4.2721	4.3805	2.2101	1.0928	2.2095	2.2095
C9	3.9457	4.3684	3.7892	2.6890	1.5425	2.4316	2.4146	1.5486		4.8644	5.4617	4.6313	2.9931	3.4738	2.3371	1.1067	1.1067
H10	1.0947	2.1918	3.4755	2.1927	3.4481	3.9370	5.4116	5.8330	4.8644		2.5139	4.3800	2.5284	6.2115	6.9076	5.1977	5.1977
H11	2.1908	1.0946	2.1896	3.4768	3.9400	3.4478	4.8285	5.7928	5.4617	2.5139		2.5282	4.3798	5.2287	6.8599	6.0225	6.0225
H12	3.4828	2.1991	1.0955	3.9922	3.4912	2.2012	2.9790	4.2721	4.6313	4.3800	2.5282		5.0881	2.9762	5.1868	5.3385	5.3385
H13	2.1999	3.4831	3.9926	1.0959	2.1975	3.4862	4.5774	4.3805	2.9931	2.5284	4.3798	5.0881		5.6222	5.3125	3.1248	3.1248
H14	5.1212	4.4512	3.0580	4.7208	3.4276	2.3019	1.0932	2.2101	3.4738	6.2115	5.2287	2.9762	5.6222		2.6634	4.1739	4.1739
H15	5.8763	5.8441	4.7713	4.8466	3.4670	3.4124	2.2082	1.0928	2.3371	6.9076	6.8599	5.1868	5.3125	2.6634		2.7396	2.7396
H16	4.3775	4.9433	4.4790	3.0623	2.2073	3.1898	3.1677	2.2095	1.1067	5.1977	6.0225	5.3385	3.1248	4.1739	2.7396		1.7874
H17	4.3775	4.9433	4.4790	3.0623	2.2073	3.1898	3.1677	2.2095	1.1067	5.1977	6.0225	5.3385	3.1248	4.1739	2.7396	1.7874

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.783	C1	C2	H11	119.534
C1	C4	C5	118.627	C1	C4	H13	120.275
C2	C1	C4	120.673	C2	C1	H10	119.616
C2	C3	C6	118.419	C2	C3	H12	120.489
C3	C2	H11	119.683	C3	C6	C5	120.853
C3	C6	C7	130.940	C4	C1	H10	119.711
C4	C5	C6	120.644	C4	C5	C9	130.244
C5	C4	H13	121.098	C5	C6	C7	108.207
C5	C9	C8	102.479	C5	C9	H16	111.799
C5	C9	H17	111.799	C6	C3	H12	121.092
C6	C5	C9	109.112	C6	C7	C8	109.474
C6	C7	H14	124.615	C7	C8	C9	110.729
C7	C8	H15	125.743	C8	C7	H14	125.911
C8	C9	H16	111.544	C8	C9	H17	111.544
C9	C8	H15	123.528	H16	C9	H17	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2/CEP-121G

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: MP2/CEP-121G

States and conformations

All results from a given calculation for C₉H₈ (Indene)