CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-346.709800
Energy at 298.15K	-346.717996
HF Energy	-345.475844
Nuclear repulsion energy	394.974940

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3306	3089	14.62
2	A'	3282	3067	3.95
3	A'	3277	3062	22.04
4	A'	3264	3050	23.44
5	A'	3252	3039	1.21
6	A'	3246	3033	5.92
7	A'	3115	2911	9.80
8	A'	1691	1580	1.16
9	A'	1666	1556	0.12
10	A'	1629	1522	0.24
11	A'	1531	1431	8.29
12	A'	1521	1421	5.83
13	A'	1498	1400	3.36
14	A'	1481	1384	4.90
15	A'	1406	1314	4.45
16	A'	1346	1258	0.05
17	A'	1284	1200	1.18
18	A'	1263	1180	2.42
19	A'	1210	1131	1.21
20	A'	1203	1124	0.09
21	A'	1158	1082	0.23
22	A'	1109	1036	0.49
23	A'	1061	992	2.21
24	A'	991	926	5.65
25	A'	878	821	2.35
26	A'	855	799	0.83
27	A'	749	699	2.13
28	A'	605	566	1.38
29	A'	546	510	0.17
30	A'	386	361	1.11
31	A"	3164	2956	8.10
32	A"	1163	1086	1.53
33	A"	955	893	1.53
34	A"	919	859	0.27
35	A"	899	840	0.46
36	A"	884	826	0.46
37	A"	850	794	0.16
38	A"	751	702	78.40
39	A"	711	664	5.48
40	A"	539	504	4.17
41	A"	470	439	0.00
42	A"	394	368	4.05
43	A"	369	345	4.10
44	A"	205	192	2.92
45	A"	189	177	0.37

Unscaled Zero Point Vibrational Energy (zpe) 31136.1 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 29093.6 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/6-31G**

A	B	C
0.12635	0.05288	0.03753

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	-0.016	0.000
C2	-1.851	-1.348	0.000
C3	-0.492	-1.661	0.000
C4	-1.355	1.031	0.000
C5	0.000	0.725	0.000
C6	0.432	-0.616	0.000
C7	1.894	-0.623	0.000
C8	2.351	0.648	0.000
C9	1.206	1.624	0.000
H10	-3.339	0.204	0.000
H11	-2.585	-2.143	0.000
H12	-0.165	-2.693	0.000
H13	-1.694	2.060	0.000
H14	2.503	-1.515	0.000
H15	3.389	0.948	0.000
H16	1.230	2.276	0.877
H17	1.230	2.276	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3989	2.4294	1.3976	2.3974	2.7780	4.2178	4.6787	3.8529	1.0819	2.1489	3.4116	2.1574	5.0121	5.7501	4.2830	4.2830
C2	1.3989		1.3950	2.4304	2.7789	2.3981	3.8148	4.6525	4.2639	2.1497	1.0819	2.1572	3.4115	4.3571	5.7207	4.8370	4.8370
C3	2.4294	1.3950		2.8272	2.4356	1.3951	2.6020	3.6628	3.6978	3.4036	2.1475	1.0827	3.9103	2.9980	4.6758	4.3857	4.3857
C4	1.3976	2.4304	2.8272		1.3893	2.4307	3.6457	3.7259	2.6290	2.1500	3.4046	3.9099	1.0832	4.6224	4.7444	3.0000	3.0000
C5	2.3974	2.7789	2.4356	1.3893		1.4085	2.3241	2.3524	1.5047	3.3797	3.8607	3.4216	2.1572	3.3586	3.3960	2.1655	2.1655
C6	2.7780	2.3981	1.3951	2.4307	1.4085		1.4615	2.2978	2.3698	3.8598	3.3816	2.1613	3.4180	2.2571	3.3443	3.1257	3.1257
C7	4.2178	3.8148	2.6020	3.6457	2.3241	1.4615		1.3506	2.3493	5.2981	4.7296	2.9199	4.4800	1.0806	2.1679	3.1006	3.1006
C8	4.6787	4.6525	3.6628	3.7259	2.3524	2.2978	1.3506		1.5041	5.7079	5.6706	4.1828	4.2845	2.1691	1.0798	2.1626	2.1626
C9	3.8529	4.2639	3.6978	2.6290	1.5047	2.3698	2.3493	1.5041		4.7624	5.3445	4.5295	2.9330	3.3964	2.2847	1.0933	1.0933
H10	1.0819	2.1497	3.4036	2.1500	3.3797	3.8598	5.2981	5.7079	4.7624		2.4655	4.2975	2.4805	6.0896	6.7690	5.0933	5.0933
H11	2.1489	1.0819	2.1475	3.4046	3.8607	3.3816	4.7296	5.6706	5.3445	2.4655		2.4812	4.2968	5.1257	6.7256	5.9035	5.9035
H12	3.4116	2.1572	1.0827	3.9099	3.4216	2.1613	2.9199	4.1828	4.5295	4.2975	2.4812		4.9930	2.9158	5.0874	5.2353	5.2353
H13	2.1574	3.4115	3.9103	1.0832	2.1572	3.4180	4.4800	4.2845	2.9330	2.4805	4.2968	4.9930		5.5132	5.2031	3.0602	3.0602
H14	5.0121	4.3571	2.9980	4.6224	3.3586	2.2571	1.0806	2.1691	3.3964	6.0896	5.1257	2.9158	5.5132		2.6176	4.0947	4.0947
H15	5.7501	5.7207	4.6758	4.7444	3.3960	3.3443	2.1679	1.0798	2.2847	6.7690	6.7256	5.0874	5.2031	2.6176		2.6825	2.6825
H16	4.2830	4.8370	4.3857	3.0000	2.1655	3.1257	3.1006	2.1626	1.0933	5.0933	5.9035	5.2353	3.0602	4.0947	2.6825		1.7541
H17	4.2830	4.8370	4.3857	3.0000	2.1655	3.1257	3.1006	2.1626	1.0933	5.0933	5.9035	5.2353	3.0602	4.0947	2.6825	1.7541

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.817	C1	C2	H11	119.491
C1	C4	C5	118.690	C1	C4	H13	120.310
C2	C1	C4	120.705	C2	C1	H10	119.578
C2	C3	C6	118.527	C2	C3	H12	120.551
C3	C2	H11	119.692	C3	C6	C5	120.626
C3	C6	C7	131.236	C4	C1	H10	119.717
C4	C5	C6	120.635	C4	C5	C9	130.537
C5	C4	H13	121.001	C5	C6	C7	108.138
C5	C9	C8	102.858	C5	C9	H16	111.951
C5	C9	H17	111.951	C6	C3	H12	120.923
C6	C5	C9	108.828	C6	C7	C8	109.528
C6	C7	H14	124.539	C7	C8	C9	110.647
C7	C8	H15	125.878	C8	C7	H14	125.933
C8	C9	H16	111.758	C8	C9	H17	111.758
C9	C8	H15	123.475	H16	C9	H17	106.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: MP2=FULL/6-31G**

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/6-31G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)