CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-347.883540
Energy at 298.15K	-347.892087
HF Energy	-347.883540
Nuclear repulsion energy	395.557333

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3108	14.14
2	A'	3191	3085	5.97
3	A'	3187	3081	22.71
4	A'	3175	3069	28.56
5	A'	3163	3058	2.50
6	A'	3157	3052	5.12
7	A'	3015	2915	14.58
8	A'	1650	1595	2.10
9	A'	1636	1582	0.27
10	A'	1603	1549	1.03
11	A'	1497	1447	5.94
12	A'	1493	1443	7.54
13	A'	1437	1389	13.02
14	A'	1394	1348	2.20
15	A'	1349	1304	1.86
16	A'	1318	1274	0.74
17	A'	1252	1210	3.39
18	A'	1230	1189	1.59
19	A'	1190	1150	1.31
20	A'	1180	1140	0.03
21	A'	1137	1099	0.45
22	A'	1093	1056	1.33
23	A'	1044	1009	3.93
24	A'	956	924	10.52
25	A'	876	846	2.88
26	A'	847	818	1.55
27	A'	746	721	2.04
28	A'	606	586	1.41
29	A'	543	525	0.10
30	A'	388	376	1.33
31	A"	3034	2933	8.48
32	A"	1150	1111	1.74
33	A"	993	960	0.04
34	A"	971	939	0.63
35	A"	960	928	1.34
36	A"	941	910	6.21
37	A"	877	847	0.09
38	A"	789	763	47.24
39	A"	739	714	28.18
40	A"	711	687	12.18
41	A"	568	549	4.72
42	A"	430	416	8.55
43	A"	401	387	2.81
44	A"	213	206	3.07
45	A"	196	189	0.93

Unscaled Zero Point Vibrational Energy (zpe) 30767.6 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 29743.0 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/cc-pVTZ

A	B	C
0.12701	0.05295	0.03763

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.278	-0.010	0.000
C2	-1.855	-1.337	0.000
C3	-0.500	-1.653	0.000
C4	-1.349	1.032	0.000
C5	0.000	0.724	0.000
C6	0.428	-0.616	0.000
C7	1.890	-0.627	0.000
C8	2.353	0.632	0.000
C9	1.214	1.618	0.000
H10	-3.336	0.216	0.000
H11	-2.591	-2.131	0.000
H12	-0.177	-2.686	0.000
H13	-1.685	2.061	0.000
H14	2.493	-1.524	0.000
H15	3.391	0.927	0.000
H16	1.244	2.276	0.875
H17	1.244	2.276	-0.875

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3930	2.4209	1.3955	2.3929	2.7724	4.2131	4.6745	3.8522	1.0819	2.1442	3.4023	2.1536	5.0050	5.7458	4.2881	4.2881
C2	1.3930		1.3921	2.4224	2.7733	2.3942	3.8122	4.6461	4.2608	2.1452	1.0821	2.1533	3.4023	4.3524	5.7143	4.8397	4.8397
C3	2.4209	1.3921		2.8155	2.4289	1.3909	2.6006	3.6547	3.6927	3.3962	2.1451	1.0825	3.8984	2.9954	4.6683	4.3862	4.3862
C4	1.3955	2.4224	2.8155		1.3831	2.4228	3.6386	3.7227	2.6285	2.1483	3.3977	3.8980	1.0830	4.6138	4.7411	3.0055	3.0055
C5	2.3929	2.7733	2.4289	1.3831		1.4069	2.3234	2.3545	1.5075	3.3743	3.8553	3.4149	2.1512	3.3568	3.3975	2.1726	2.1726
C6	2.7724	2.3942	1.3909	2.4228	1.4069		1.4625	2.2943	2.3688	3.8542	3.3772	2.1565	3.4106	2.2559	3.3412	3.1297	3.1297
C7	4.2131	3.8122	2.6006	3.6386	2.3234	1.4625		1.3414	2.3451	5.2933	4.7266	2.9177	4.4732	1.0806	2.1604	3.1000	3.1000
C8	4.6745	4.6461	3.6547	3.7227	2.3545	2.2943	1.3414		1.5067	5.7036	5.6632	4.1726	4.2834	2.1604	1.0797	2.1674	2.1674
C9	3.8522	4.2608	3.6927	2.6285	1.5075	2.3688	2.3451	1.5067		4.7608	5.3415	4.5236	2.9327	3.3926	2.2851	1.0951	1.0951
H10	1.0819	2.1452	3.3962	2.1483	3.3743	3.8542	5.2933	5.7036	4.7608		2.4618	4.2892	2.4756	6.0827	6.7646	5.0971	5.0971
H11	2.1442	1.0821	2.1451	3.3977	3.8553	3.3772	4.7266	5.6632	5.3415	2.4618		2.4769	4.2884	5.1199	6.7182	5.9066	5.9066
H12	3.4023	2.1533	1.0825	3.8980	3.4149	2.1565	2.9177	4.1726	4.5236	4.2892	2.4769		4.9809	2.9121	5.0779	5.2350	5.2350
H13	2.1536	3.4023	3.8984	1.0830	2.1512	3.4106	4.4732	4.2834	2.9327	2.4756	4.2884	4.9809		5.5053	5.2021	3.0646	3.0646
H14	5.0050	4.3524	2.9954	4.6138	3.3568	2.2559	1.0806	2.1604	3.3926	6.0827	5.1199	2.9121	5.5053		2.6097	4.0943	4.0943
H15	5.7458	5.7143	4.6683	4.7411	3.3975	3.3412	2.1604	1.0797	2.2851	6.7646	6.7182	5.0779	5.2021	2.6097		2.6833	2.6833
H16	4.2881	4.8397	4.3862	3.0055	2.1726	3.1297	3.1000	2.1674	1.0951	5.0971	5.9066	5.2350	3.0646	4.0943	2.6833		1.7506
H17	4.2881	4.8397	4.3862	3.0055	2.1726	3.1297	3.1000	2.1674	1.0951	5.0971	5.9066	5.2350	3.0646	4.0943	2.6833	1.7506

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.749	C1	C2	H11	119.542
C1	C4	C5	118.895	C1	C4	H13	120.135
C2	C1	C4	120.620	C2	C1	H10	119.655
C2	C3	C6	118.705	C2	C3	H12	120.446
C3	C2	H11	119.709	C3	C6	C5	120.490
C3	C6	C7	131.389	C4	C1	H10	119.725
C4	C5	C6	120.542	C4	C5	C9	130.771
C5	C4	H13	120.970	C5	C6	C7	108.121
C5	C9	C8	102.725	C5	C9	H16	112.217
C5	C9	H17	112.217	C6	C3	H12	120.849
C6	C5	C9	108.687	C6	C7	C8	109.749
C6	C7	H14	124.337	C7	C8	C9	110.718
C7	C8	H15	125.994	C8	C7	H14	125.914
C8	C9	H16	111.856	C8	C9	H17	111.856
C9	C8	H15	123.288	H16	C9	H17	106.129

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	C	-0.120
3	C	-0.143
4	C	-0.141
5	C	0.102
6	C	0.072
7	C	-0.171
8	C	-0.138
9	C	-0.173
10	H	0.103
11	H	0.103
12	H	0.096
13	H	0.096
14	H	0.108
15	H	0.119
16	H	0.101
17	H	0.101

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

	x	y	z	Total
	0.449	0.548	0.000	0.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.716	0.552	0.000
y	0.552	-47.323	0.000
z	0.000	0.000	-56.845

Traceless
	x	y	z
x	3.368	0.552	0.000
y	0.552	5.457	0.000
z	0.000	0.000	-8.825

Polar
3z²-r²	-17.650
x²-y²	-1.393
xy	0.552
xz	0.000
yz	0.000

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

	x	y	z
x	19.329	1.685	0.000
y	1.685	16.372	0.000
z	0.000	0.000	7.539

<r²> (average value of r²) Å²

<r²>	292.639
(<r²>)^1/2	17.107

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYPultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)