CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-347.762852
Energy at 298.15K	-347.771310
HF Energy	-347.762852
Nuclear repulsion energy	394.022939

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 B3LYPultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3100	19.44
2	A'	3212	3077	7.44
3	A'	3205	3071	30.29
4	A'	3193	3059	35.95
5	A'	3182	3048	3.42
6	A'	3175	3042	5.40
7	A'	3029	2902	16.68
8	A'	1668	1598	2.41
9	A'	1655	1586	0.23
10	A'	1621	1553	0.48
11	A'	1509	1446	7.72
12	A'	1506	1443	5.79
13	A'	1468	1407	7.79
14	A'	1409	1350	1.73
15	A'	1361	1304	1.75
16	A'	1328	1272	0.52
17	A'	1262	1209	2.34
18	A'	1240	1188	1.62
19	A'	1193	1143	1.29
20	A'	1187	1137	0.22
21	A'	1143	1095	0.35
22	A'	1095	1049	0.86
23	A'	1051	1007	2.72
24	A'	963	922	8.20
25	A'	873	836	2.48
26	A'	844	808	1.44
27	A'	744	713	2.35
28	A'	603	578	1.50
29	A'	543	520	0.14
30	A'	387	371	1.18
31	A"	3053	2925	13.39
32	A"	1155	1106	1.49
33	A"	980	939	0.27
34	A"	965	924	0.57
35	A"	959	919	2.37
36	A"	932	892	2.84
37	A"	876	839	0.48
38	A"	790	757	42.23
39	A"	740	709	15.03
40	A"	710	680	13.34
41	A"	564	540	3.58
42	A"	431	413	5.81
43	A"	398	382	3.80
44	A"	215	206	2.69
45	A"	198	190	0.32

Unscaled Zero Point Vibrational Energy (zpe) 30925.6 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 29626.7 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 B3LYPultrafine/6-31G*

A	B	C
0.12600	0.05256	0.03734

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.287	-0.011	0.000
C2	-1.862	-1.343	0.000
C3	-0.500	-1.659	0.000
C4	-1.354	1.035	0.000
C5	0.000	0.727	0.000
C6	0.430	-0.618	0.000
C7	1.897	-0.629	0.000
C8	2.361	0.636	0.000
C9	1.218	1.625	0.000
H10	-3.349	0.216	0.000
H11	-2.599	-2.142	0.000
H12	-0.175	-2.697	0.000
H13	-1.692	2.069	0.000
H14	2.500	-1.531	0.000
H15	3.404	0.933	0.000
H16	1.248	2.287	0.879
H17	1.248	2.287	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3987	2.4310	1.4013	2.4026	2.7836	4.2285	4.6922	3.8672	1.0868	2.1539	3.4168	2.1633	5.0221	5.7682	4.3061	4.3061
C2	1.3987		1.3979	2.4322	2.7844	2.4037	3.8258	4.6636	4.2772	2.1549	1.0870	2.1628	3.4168	4.3658	5.7368	4.8600	4.8600
C3	2.4310	1.3979		2.8268	2.4384	1.3961	2.6090	3.6681	3.7066	3.4110	2.1539	1.0873	3.9146	3.0029	4.6866	4.4045	4.4045
C4	1.4013	2.4322	2.8268		1.3886	2.4326	3.6517	3.7363	2.6385	2.1572	3.4124	3.9141	1.0878	4.6302	4.7590	3.0180	3.0180
C5	2.4026	2.7844	2.4384	1.3886		1.4125	2.3314	2.3627	1.5130	3.3882	3.8713	3.4286	2.1597	3.3688	3.4102	2.1821	2.1821
C6	2.7836	2.4037	1.3961	2.4326	1.4125		1.4666	2.3026	2.3777	3.8704	3.3908	2.1649	3.4244	2.2622	3.3544	3.1433	3.1433
C7	4.2285	3.8258	2.6090	3.6517	2.3314	1.4666		1.3472	2.3537	5.3135	4.7437	2.9275	4.4896	1.0855	2.1706	3.1131	3.1131
C8	4.6922	4.6636	3.6681	3.7363	2.3627	2.3026	1.3472		1.5116	5.7258	5.6851	4.1882	4.2988	2.1714	1.0846	2.1759	2.1759
C9	3.8672	4.2772	3.7066	2.6385	1.5130	2.3777	2.3537	1.5116		4.7796	5.3627	4.5409	2.9434	3.4065	2.2931	1.1002	1.1002
H10	1.0868	2.1549	3.4110	2.1572	3.3882	3.8704	5.3135	5.7258	4.7796		2.4739	4.3082	2.4865	6.1046	6.7914	5.1184	5.1184
H11	2.1539	1.0870	2.1539	3.4124	3.8713	3.3908	4.7437	5.6851	5.3627	2.4739		2.4871	4.3077	5.1358	6.7450	5.9317	5.9317
H12	3.4168	2.1628	1.0873	3.9141	3.4286	2.1649	2.9275	4.1882	4.5409	4.3082	2.4871		5.0019	2.9182	5.0979	5.2568	5.2568
H13	2.1633	3.4168	3.9146	1.0878	2.1597	3.4244	4.4896	4.2988	2.9434	2.4865	4.3077	5.0019		5.5258	5.2210	3.0762	3.0762
H14	5.0221	4.3658	3.0029	4.6302	3.3688	2.2622	1.0855	2.1714	3.4065	6.1046	5.1358	2.9182	5.5258		2.6248	4.1125	4.1125
H15	5.7682	5.7368	4.6866	4.7590	3.4102	3.3544	2.1706	1.0846	2.2931	6.7914	6.7450	5.0979	5.2210	2.6248		2.6928	2.6928
H16	4.3061	4.8600	4.4045	3.0180	2.1821	3.1433	3.1131	2.1759	1.1002	5.1184	5.9317	5.2568	3.0762	4.1125	2.6928		1.7571
H17	4.3061	4.8600	4.4045	3.0180	2.1821	3.1433	3.1131	2.1759	1.1002	5.1184	5.9317	5.2568	3.0762	4.1125	2.6928	1.7571

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.747	C1	C2	H11	119.594
C1	C4	C5	118.893	C1	C4	H13	120.183
C2	C1	C4	120.607	C2	C1	H10	119.701
C2	C3	C6	118.707	C2	C3	H12	120.467
C3	C2	H11	119.658	C3	C6	C5	120.497
C3	C6	C7	131.377	C4	C1	H10	119.691
C4	C5	C6	120.548	C4	C5	C9	130.773
C5	C4	H13	120.924	C5	C6	C7	108.126
C5	C9	C8	102.733	C5	C9	H16	112.278
C5	C9	H17	112.278	C6	C3	H12	120.826
C6	C5	C9	108.680	C6	C7	C8	109.758
C6	C7	H14	124.174	C7	C8	C9	110.704
C7	C8	H15	126.064	C8	C7	H14	126.068
C8	C9	H16	111.872	C8	C9	H17	111.872
C9	C8	H15	123.232	H16	C9	H17	105.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.133
3	C	-0.201
4	C	-0.189
5	C	0.102
6	C	0.123
7	C	-0.139
8	C	-0.143
9	C	-0.384
10	H	0.124
11	H	0.125
12	H	0.125
13	H	0.123
14	H	0.130
15	H	0.132
16	H	0.170
17	H	0.170

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.419	0.515	0.000	0.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.520	0.559	0.000
y	0.559	-46.431	0.000
z	0.000	0.000	-55.633

Traceless
	x	y	z
x	3.513	0.559	0.000
y	0.559	5.145	0.000
z	0.000	0.000	-8.657

Polar
3z²-r²	-17.315
x²-y²	-1.088
xy	0.559
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	17.854	1.657	0.000
y	1.657	15.230	0.000
z	0.000	0.000	5.298

<r²> (average value of r²) Å²

<r²>	293.959
(<r²>)^1/2	17.145

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)