CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-346.882302
Energy at 298.15K	-346.890267
HF Energy	-345.519569
Nuclear repulsion energy	394.081976

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3249	3077	15.49
2	A'	3226	3055	16.39
3	A'	3226	3055	9.95
4	A'	3213	3043	24.98
5	A'	3201	3032	1.33
6	A'	3195	3026	6.12
7	A'	3070	2908	8.83
8	A'	1666	1577	1.17
9	A'	1640	1553	0.49
10	A'	1598	1514	0.41
11	A'	1510	1430	8.53
12	A'	1497	1418	7.30
13	A'	1478	1399	3.39
14	A'	1458	1381	12.31
15	A'	1382	1309	6.58
16	A'	1330	1259	0.07
17	A'	1268	1201	1.66
18	A'	1247	1181	3.64
19	A'	1197	1134	1.15
20	A'	1189	1126	0.08
21	A'	1141	1081	0.40
22	A'	1094	1036	1.22
23	A'	1047	992	3.53
24	A'	984	932	8.14
25	A'	872	826	2.71
26	A'	849	804	1.05
27	A'	743	703	2.29
28	A'	600	569	1.46
29	A'	541	513	0.19
30	A'	382	362	1.39
31	A"	3115	2950	6.48
32	A"	1153	1092	1.52
33	A"	927	878	2.48
34	A"	879	832	0.40
35	A"	845	800	0.93
36	A"	833	789	0.00
37	A"	812	769	0.24
38	A"	725	686	108.20
39	A"	687	651	7.72
40	A"	524	496	7.97
41	A"	398	377	4.02
42	A"	378	358	1.30
43	A"	348	330	4.98
44	A"	200	189	4.38
45	A"	182	173	0.99

Unscaled Zero Point Vibrational Energy (zpe) 30549.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 28933.5 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=FULL/6-311G*

A	B	C
0.12580	0.05265	0.03738

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.285	-0.018	0.000
C2	-1.854	-1.353	0.000
C3	-0.491	-1.665	0.000
C4	-1.359	1.032	0.000
C5	0.000	0.726	0.000
C6	0.435	-0.616	0.000
C7	1.899	-0.622	0.000
C8	2.355	0.653	0.000
C9	1.206	1.628	0.000
H10	-3.349	0.202	0.000
H11	-2.590	-2.153	0.000
H12	-0.163	-2.702	0.000
H13	-1.701	2.065	0.000
H14	2.514	-1.516	0.000
H15	3.398	0.953	0.000
H16	1.228	2.281	0.881
H17	1.228	2.281	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4025	2.4347	1.4003	2.4030	2.7843	4.2268	4.6881	3.8596	1.0869	2.1562	3.4211	2.1637	5.0273	5.7651	4.2904	4.2904
C2	1.4025		1.3976	2.4358	2.7852	2.4039	3.8230	4.6622	4.2716	2.1570	1.0869	2.1630	3.4214	4.3708	5.7354	4.8459	4.8459
C3	2.4347	1.3976		2.8330	2.4406	1.3988	2.6077	3.6706	3.7043	3.4133	2.1542	1.0877	3.9212	3.0091	4.6881	4.3938	4.3938
C4	1.4003	2.4358	2.8330		1.3929	2.4358	3.6533	3.7331	2.6333	2.1568	3.4145	3.9207	1.0882	4.6361	4.7573	3.0051	3.0051
C5	2.4030	2.7852	2.4406	1.3929		1.4107	2.3284	2.3561	1.5061	3.3900	3.8720	3.4315	2.1649	3.3687	3.4054	2.1691	2.1691
C6	2.7843	2.4039	1.3988	2.4358	1.4107		1.4642	2.3019	2.3729	3.8711	3.3921	2.1694	3.4278	2.2660	3.3531	3.1309	3.1309
C7	4.2268	3.8230	2.6077	3.6533	2.3284	1.4642		1.3538	2.3536	5.3121	4.7422	2.9285	4.4919	1.0858	2.1742	3.1071	3.1071
C8	4.6881	4.6622	3.6706	3.7331	2.3561	2.3019	1.3538		1.5066	5.7221	5.6851	4.1944	4.2948	2.1750	1.0852	2.1675	2.1675
C9	3.8596	4.2716	3.7043	2.6333	1.5061	2.3729	2.3536	1.5066		4.7735	5.3572	4.5407	2.9399	3.4052	2.2931	1.0976	1.0976
H10	1.0869	2.1570	3.4133	2.1568	3.3900	3.8711	5.3121	5.7221	4.7735		2.4739	4.3107	2.4880	6.1098	6.7888	5.1046	5.1046
H11	2.1562	1.0869	2.1542	3.4145	3.8720	3.3921	4.7422	5.6851	5.3572	2.4739		2.4879	4.3106	5.1431	6.7449	5.9173	5.9173
H12	3.4211	2.1630	1.0877	3.9207	3.4315	2.1694	2.9285	4.1944	4.5407	4.3107	2.4879		5.0089	2.9276	5.1025	5.2481	5.2481
H13	2.1637	3.4214	3.9212	1.0882	2.1649	3.4278	4.4919	4.2948	2.9399	2.4880	4.3106	5.0089		5.5311	5.2187	3.0667	3.0667
H14	5.0273	4.3708	3.0091	4.6361	3.3687	2.2660	1.0858	2.1750	3.4052	6.1098	5.1431	2.9276	5.5311		2.6227	4.1051	4.1051
H15	5.7651	5.7354	4.6881	4.7573	3.4054	3.3531	2.1742	1.0852	2.2931	6.7888	6.7449	5.1025	5.2187	2.6227		2.6922	2.6922
H16	4.2904	4.8459	4.3938	3.0051	2.1691	3.1309	3.1071	2.1675	1.0976	5.1046	5.9173	5.2481	3.0667	4.1051	2.6922		1.7629
H17	4.2904	4.8459	4.3938	3.0051	2.1691	3.1309	3.1071	2.1675	1.0976	5.1046	5.9173	5.2481	3.0667	4.1051	2.6922	1.7629

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.799	C1	C2	H11	119.493
C1	C4	C5	118.699	C1	C4	H13	120.275
C2	C1	C4	120.698	C2	C1	H10	119.571
C2	C3	C6	118.548	C2	C3	H12	120.473
C3	C2	H11	119.708	C3	C6	C5	120.614
C3	C6	C7	131.227	C4	C1	H10	119.731
C4	C5	C6	120.641	C4	C5	C9	130.520
C5	C4	H13	121.026	C5	C6	C7	108.159
C5	C9	C8	102.902	C5	C9	H16	111.884
C5	C9	H17	111.884	C6	C3	H12	120.979
C6	C5	C9	108.839	C6	C7	C8	109.479
C6	C7	H14	124.741	C7	C8	C9	110.621
C7	C8	H15	125.751	C8	C7	H14	125.780
C8	C9	H16	111.712	C8	C9	H17	111.712
C9	C8	H15	123.628	H16	C9	H17	106.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)