CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-347.487331
Energy at 298.15K	-347.495895
HF Energy	-347.487331
Nuclear repulsion energy	396.542120

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3108	11.84
2	A'	3210	3085	6.09
3	A'	3209	3085	17.26
4	A'	3197	3072	24.01
5	A'	3185	3061	1.83
6	A'	3179	3055	4.34
7	A'	3038	2920	10.86
8	A'	1675	1610	2.28
9	A'	1658	1594	0.43
10	A'	1623	1559	0.68
11	A'	1505	1447	9.95
12	A'	1503	1444	6.27
13	A'	1424	1369	15.03
14	A'	1409	1354	0.98
15	A'	1361	1308	5.05
16	A'	1324	1273	0.21
17	A'	1261	1212	2.93
18	A'	1239	1191	2.71
19	A'	1193	1147	0.88
20	A'	1177	1131	0.03
21	A'	1137	1093	0.63
22	A'	1092	1049	1.48
23	A'	1054	1013	4.37
24	A'	972	935	11.08
25	A'	879	844	3.24
26	A'	851	818	1.58
27	A'	749	720	2.42
28	A'	605	582	1.51
29	A'	545	523	0.13
30	A'	389	374	1.39
31	A"	3066	2947	5.48
32	A"	1147	1102	1.86
33	A"	1000	961	0.03
34	A"	975	937	1.36
35	A"	963	925	0.31
36	A"	941	904	7.04
37	A"	879	844	0.02
38	A"	792	761	49.53
39	A"	739	711	30.99
40	A"	714	686	10.47
41	A"	569	547	4.90
42	A"	428	412	8.72
43	A"	398	383	3.71
44	A"	213	205	3.55
45	A"	196	189	0.87

Unscaled Zero Point Vibrational Energy (zpe) 30947.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 29743.4 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 HSEh1PBE/cc-pVTZ

A	B	C
0.12759	0.05327	0.03784

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	-0.014	0.000
C2	-1.847	-1.338	0.000
C3	-0.494	-1.651	0.000
C4	-1.346	1.027	0.000
C5	0.000	0.722	0.000
C6	0.429	-0.614	0.000
C7	1.886	-0.621	0.000
C8	2.343	0.638	0.000
C9	1.205	1.614	0.000
H10	-3.331	0.209	0.000
H11	-2.582	-2.133	0.000
H12	-0.169	-2.684	0.000
H13	-1.685	2.057	0.000
H14	2.493	-1.516	0.000
H15	3.381	0.937	0.000
H16	1.232	2.272	0.876
H17	1.232	2.272	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3900	2.4157	1.3919	2.3869	2.7656	4.2011	4.6593	3.8383	1.0830	2.1423	3.3984	2.1517	4.9955	5.7317	4.2736	4.2736
C2	1.3900		1.3887	2.4169	2.7665	2.3883	3.8015	4.6324	4.2462	2.1433	1.0832	2.1517	3.3982	4.3442	5.7021	4.8250	4.8250
C3	2.4157	1.3887		2.8099	2.4235	1.3880	2.5934	3.6452	3.6808	3.3919	2.1429	1.0836	3.8940	2.9906	4.6603	4.3746	4.3746
C4	1.3919	2.4169	2.8099		1.3805	2.4175	3.6285	3.7094	2.6182	2.1460	3.3932	3.8935	1.0842	4.6057	4.7287	2.9945	2.9945
C5	2.3869	2.7665	2.4235	1.3805		1.4031	2.3156	2.3441	1.4996	3.3697	3.8496	3.4104	2.1498	3.3507	3.3883	2.1655	2.1655
C6	2.7656	2.3883	1.3880	2.4175	1.4031		1.4573	2.2872	2.3598	3.8486	3.3726	2.1549	3.4063	2.2531	3.3353	3.1215	3.1215
C7	4.2011	3.8015	2.5934	3.6285	2.3156	1.4573		1.3398	2.3372	5.2825	4.7172	2.9121	4.4639	1.0818	2.1598	3.0932	3.0932
C8	4.6593	4.6324	3.6452	3.7094	2.3441	2.2872	1.3398		1.4989	5.6894	5.6512	4.1652	4.2703	2.1602	1.0810	2.1611	2.1611
C9	3.8383	4.2462	3.6808	2.6182	1.4996	2.3598	2.3372	1.4989		4.7482	5.3281	4.5131	2.9239	3.3857	2.2793	1.0958	1.0958
H10	1.0830	2.1433	3.3919	2.1460	3.3697	3.8486	5.2825	5.6894	4.7482		2.4594	4.2859	2.4738	6.0743	6.7514	5.0833	5.0833
H11	2.1423	1.0832	2.1429	3.3932	3.8496	3.3726	4.7172	5.6512	5.3281	2.4594		2.4752	4.2850	5.1128	6.7076	5.8928	5.8928
H12	3.3984	2.1517	1.0836	3.8935	3.4104	2.1549	2.9121	4.1652	4.5131	4.2859	2.4752		4.9776	2.9072	5.0717	5.2249	5.2249
H13	2.1517	3.3982	3.8940	1.0842	2.1498	3.4063	4.4639	4.2703	2.9239	2.4738	4.2850	4.9776		5.4981	5.1889	3.0536	3.0536
H14	4.9955	4.3442	2.9906	4.6057	3.3507	2.2531	1.0818	2.1602	3.3857	6.0743	5.1128	2.9072	5.4981		2.6096	4.0883	4.0883
H15	5.7317	5.7021	4.6603	4.7287	3.3883	3.3353	2.1598	1.0810	2.2793	6.7514	6.7076	5.0717	5.1889	2.6096		2.6776	2.6776
H16	4.2736	4.8250	4.3746	2.9945	2.1655	3.1215	3.0932	2.1611	1.0958	5.0833	5.8928	5.2249	3.0536	4.0883	2.6776		1.7518
H17	4.2736	4.8250	4.3746	2.9945	2.1655	3.1215	3.0932	2.1611	1.0958	5.0833	5.8928	5.2249	3.0536	4.0883	2.6776	1.7518

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.773	C1	C2	H11	119.531
C1	C4	C5	118.850	C1	C4	H13	120.172
C2	C1	C4	120.641	C2	C1	H10	119.637
C2	C3	C6	118.657	C2	C3	H12	120.492
C3	C2	H11	119.696	C3	C6	C5	120.514
C3	C6	C7	131.404	C4	C1	H10	119.722
C4	C5	C6	120.565	C4	C5	C9	130.709
C5	C4	H13	120.978	C5	C6	C7	108.081
C5	C9	C8	102.845	C5	C9	H16	112.158
C5	C9	H17	112.158	C6	C3	H12	120.850
C6	C5	C9	108.727	C6	C7	C8	109.636
C6	C7	H14	124.426	C7	C8	C9	110.711
C7	C8	H15	125.966	C8	C7	H14	125.938
C8	C9	H16	111.855	C8	C9	H17	111.855
C9	C8	H15	123.323	H16	C9	H17	106.128

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.126
3	C	-0.146
4	C	-0.144
5	C	0.065
6	C	0.065
7	C	-0.169
8	C	-0.156
9	C	-0.140
10	H	0.112
11	H	0.112
12	H	0.104
13	H	0.103
14	H	0.114
15	H	0.124
16	H	0.103
17	H	0.103

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

	x	y	z	Total
	0.457	0.578	0.000	0.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.985	0.592	0.000
y	0.592	-46.549	0.000
z	0.000	0.000	-56.654

Traceless
	x	y	z
x	3.617	0.592	0.000
y	0.592	5.771	0.000
z	0.000	0.000	-9.387

Polar
3z²-r²	-18.775
x²-y²	-1.436
xy	0.592
xz	0.000
yz	0.000

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

	x	y	z
x	19.163	1.676	0.000
y	1.676	16.265	0.000
z	0.000	0.000	7.540

<r²> (average value of r²) Å²

<r²>	290.906
(<r²>)^1/2	17.056

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)