CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-346.771466
Energy at 298.15K	-346.779431
HF Energy	-345.533340
Nuclear repulsion energy	393.708963

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3089	14.26
2	A'	3227	3066	3.53
3	A'	3226	3065	19.66
4	A'	3213	3053	23.48
5	A'	3201	3042	1.42
6	A'	3195	3036	4.66
7	A'	3067	2914	9.81
8	A'	1657	1575	1.13
9	A'	1631	1550	0.20
10	A'	1590	1511	0.38
11	A'	1500	1425	7.06
12	A'	1488	1413	6.19
13	A'	1468	1395	2.94
14	A'	1446	1374	9.96
15	A'	1373	1305	5.37
16	A'	1318	1253	0.00
17	A'	1259	1196	1.23
18	A'	1238	1176	3.03
19	A'	1188	1129	1.20
20	A'	1174	1116	0.03
21	A'	1131	1075	0.29
22	A'	1084	1030	0.88
23	A'	1040	989	2.93
24	A'	978	929	6.84
25	A'	867	824	2.65
26	A'	844	802	0.86
27	A'	738	702	2.14
28	A'	597	568	1.42
29	A'	539	512	0.17
30	A'	380	361	1.20
31	A"	3112	2957	6.96
32	A"	1139	1082	1.45
33	A"	930	884	2.55
34	A"	901	856	0.43
35	A"	877	833	0.52
36	A"	865	822	0.29
37	A"	829	788	0.10
38	A"	729	693	91.14
39	A"	691	656	6.88
40	A"	520	494	6.11
41	A"	385	366	5.34
42	A"	372	354	0.61
43	A"	334	317	3.48
44	A"	197	187	3.80
45	A"	181	172	0.92

Unscaled Zero Point Vibrational Energy (zpe) 30483.5 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 28965.5 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 MP2/6-311G**

A	B	C
0.12557	0.05254	0.03730

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.287	-0.017	0.000
C2	-1.857	-1.353	0.000
C3	-0.493	-1.666	0.000
C4	-1.360	1.034	0.000
C5	0.000	0.727	0.000
C6	0.434	-0.617	0.000
C7	1.900	-0.624	0.000
C8	2.359	0.651	0.000
C9	1.209	1.629	0.000
H10	-3.351	0.204	0.000
H11	-2.593	-2.152	0.000
H12	-0.164	-2.702	0.000
H13	-1.699	2.068	0.000
H14	2.512	-1.521	0.000
H15	3.401	0.952	0.000
H16	1.232	2.280	0.884
H17	1.232	2.280	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4037	2.4372	1.4019	2.4052	2.7871	4.2315	4.6939	3.8641	1.0866	2.1570	3.4239	2.1658	5.0292	5.7702	4.2940	4.2940
C2	1.4037		1.3992	2.4382	2.7877	2.4062	3.8272	4.6675	4.2763	2.1580	1.0867	2.1653	3.4240	4.3717	5.7407	4.8492	4.8492
C3	2.4372	1.3992		2.8360	2.4430	1.4000	2.6106	3.6746	3.7083	3.4157	2.1554	1.0873	3.9237	3.0083	4.6923	4.3962	4.3962
C4	1.4019	2.4382	2.8360		1.3940	2.4383	3.6574	3.7380	2.6364	2.1579	3.4167	3.9233	1.0877	4.6383	4.7612	3.0078	3.0078
C5	2.4052	2.7877	2.4430	1.3940		1.4123	2.3313	2.3599	1.5083	3.3919	3.8743	3.4328	2.1646	3.3703	3.4084	2.1704	2.1704
C6	2.7871	2.4062	1.4000	2.4383	1.4123		1.4661	2.3049	2.3756	3.8736	3.3941	2.1691	3.4293	2.2654	3.3562	3.1321	3.1321
C7	4.2315	3.8272	2.6106	3.6574	2.3313	1.4661		1.3549	2.3561	5.3165	4.7461	2.9291	4.4945	1.0854	2.1760	3.1081	3.1081
C8	4.6939	4.6675	3.6746	3.7380	2.3599	2.3049	1.3549		1.5090	5.7275	5.6901	4.1961	4.2980	2.1772	1.0848	2.1690	2.1690
C9	3.8641	4.2763	3.7083	2.6364	1.5083	2.3756	2.3561	1.5090		4.7776	5.3617	4.5431	2.9411	3.4080	2.2940	1.0982	1.0982
H10	1.0866	2.1580	3.4157	2.1579	3.3919	3.8736	5.3165	5.7275	4.7776		2.4750	4.3138	2.4906	6.1114	6.7936	5.1082	5.1082
H11	2.1570	1.0867	2.1554	3.4167	3.8743	3.3941	4.7461	5.6901	5.3617	2.4750		2.4910	4.3133	5.1436	6.7500	5.9203	5.9203
H12	3.4239	2.1653	1.0873	3.9233	3.4328	2.1691	2.9291	4.1961	4.5431	4.3138	2.4910		5.0110	2.9246	5.1048	5.2488	5.2488
H13	2.1658	3.4240	3.9237	1.0877	2.1646	3.4293	4.4945	4.2980	2.9411	2.4906	4.3133	5.0110		5.5324	5.2207	3.0685	3.0685
H14	5.0292	4.3717	3.0083	4.6383	3.3703	2.2654	1.0854	2.1772	3.4080	6.1114	5.1436	2.9246	5.5324		2.6277	4.1066	4.1066
H15	5.7702	5.7407	4.6923	4.7612	3.4084	3.3562	2.1760	1.0848	2.2940	6.7936	6.7500	5.1048	5.2207	2.6277		2.6928	2.6928
H16	4.2940	4.8492	4.3962	3.0078	2.1704	3.1321	3.1081	2.1690	1.0982	5.1082	5.9203	5.2488	3.0685	4.1066	2.6928		1.7678
H17	4.2940	4.8492	4.3962	3.0078	2.1704	3.1321	3.1081	2.1690	1.0982	5.1082	5.9203	5.2488	3.0685	4.1066	2.6928	1.7678

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.807	C1	C2	H11	119.486
C1	C4	C5	118.689	C1	C4	H13	120.370
C2	C1	C4	120.697	C2	C1	H10	119.584
C2	C3	C6	118.538	C2	C3	H12	120.587
C3	C2	H11	119.707	C3	C6	C5	120.614
C3	C6	C7	131.222	C4	C1	H10	119.719
C4	C5	C6	120.656	C4	C5	C9	130.526
C5	C4	H13	120.941	C5	C6	C7	108.165
C5	C9	C8	102.908	C5	C9	H16	111.786
C5	C9	H17	111.786	C6	C3	H12	120.875
C6	C5	C9	108.818	C6	C7	C8	109.515
C6	C7	H14	124.539	C7	C8	C9	110.594
C7	C8	H15	125.874	C8	C7	H14	125.946
C8	C9	H16	111.623	C8	C9	H17	111.623
C9	C8	H15	123.532	H16	C9	H17	107.191

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

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

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)