CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-341.274804
Energy at 298.15K	-341.283580
HF Energy	-341.274804
Nuclear repulsion energy	395.402436

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3763	3073	0.53
2	A'	3741	3055	3.55
3	A'	3731	3046	6.19
4	A'	3726	3042	32.09
5	A'	3723	3040	0.26
6	A'	3709	3028	2.27
7	A'	3585	2927	0.18
8	A'	1987	1623	2.09
9	A'	1952	1593	1.02
10	A'	1915	1564	0.27
11	A'	1785	1457	1.43
12	A'	1764	1440	23.32
13	A'	1754	1432	10.07
14	A'	1622	1324	3.27
15	A'	1571	1282	0.02
16	A'	1474	1203	0.72
17	A'	1450	1184	0.52
18	A'	1375	1123	0.10
19	A'	1368	1117	1.36
20	A'	1307	1067	0.57
21	A'	1260	1029	2.28
22	A'	1225	1000	1.40
23	A'	1179	962	0.14
24	A'	1122	916	1.51
25	A'	989	808	1.38
26	A'	959	783	1.35
27	A'	837	683	1.92
28	A'	681	556	0.64
29	A'	608	497	0.31
30	A'	434	355	0.20
31	A"	3691	3014	0.05
32	A"	1365	1115	0.57
33	A"	1199	979	0.00
34	A"	1177	961	0.88
35	A"	1157	945	0.05
36	A"	1131	923	0.77
37	A"	1058	864	0.14
38	A"	934	763	22.00
39	A"	870	711	0.93
40	A"	846	691	4.40
41	A"	647	528	1.08
42	A"	498	406	2.73
43	A"	454	370	1.41
44	A"	243	199	1.19
45	A"	223	182	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36042.5 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 29428.7 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 HF/STO-3G

A	B	C
0.12717	0.05277	0.03756

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.277	0.012	0.000
C2	-1.871	-1.314	0.000
C3	-0.520	-1.643	0.000
C4	-1.341	1.043	0.000
C5	0.000	0.719	0.000
C6	0.411	-0.618	0.000
C7	1.899	-0.642	0.000
C8	2.365	0.592	0.000
C9	1.233	1.617	0.000
H10	-3.334	0.248	0.000
H11	-2.614	-2.101	0.000
H12	-0.208	-2.680	0.000
H13	-1.668	2.076	0.000
H14	2.481	-1.553	0.000
H15	3.405	0.890	0.000
H16	1.271	2.262	0.879
H17	1.271	2.262	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3871	2.4142	1.3922	2.3841	2.7610	4.2273	4.6779	3.8596	1.0826	2.1397	3.3954	2.1513	5.0093	5.7490	4.2923	4.2923
C2	1.3871		1.3902	2.4156	2.7623	2.3852	3.8294	4.6444	4.2687	2.1402	1.0826	2.1517	3.3954	4.3586	5.7169	4.8404	4.8404
C3	2.4142	1.3902		2.8091	2.4186	1.3846	2.6185	3.6495	3.7015	3.3903	2.1436	1.0826	3.8918	3.0029	4.6711	4.3853	4.3853
C4	1.3922	2.4156	2.8091		1.3799	2.4146	3.6523	3.7333	2.6376	2.1451	3.3917	3.8916	1.0828	4.6208	4.7482	3.0139	3.0139
C5	2.3841	2.7623	2.4186	1.3799		1.3988	2.3362	2.3681	1.5255	3.3666	3.8449	3.4051	2.1499	3.3641	3.4088	2.1841	2.1841
C6	2.7610	2.3852	1.3846	2.4146	1.3988		1.4886	2.2984	2.3815	3.8435	3.3688	2.1526	3.4025	2.2716	3.3521	3.1318	3.1318
C7	4.2273	3.8294	2.6185	3.6523	2.3362	1.4886		1.3186	2.3545	5.3081	4.7435	2.9321	4.4840	1.0812	2.1474	3.0978	3.0978
C8	4.6779	4.6444	3.6495	3.7333	2.3681	2.2984	1.3186		1.5264	5.7087	5.6605	4.1626	4.2966	2.1479	1.0816	2.1809	2.1809
C9	3.8596	4.2687	3.7015	2.6376	1.5255	2.3815	2.3545	1.5264		4.7675	5.3499	4.5320	2.9369	3.4063	2.2897	1.0912	1.0912
H10	1.0826	2.1402	3.3903	2.1451	3.3666	3.8435	5.3081	5.7087	4.7675		2.4566	4.2828	2.4727	6.0876	6.7686	5.1022	5.1022
H11	2.1397	1.0826	2.1436	3.3917	3.8449	3.3688	4.7435	5.6605	5.3499	2.4566		2.4747	4.2821	5.1251	6.7208	5.9077	5.9077
H12	3.3954	2.1517	1.0826	3.8916	3.4051	2.1526	2.9321	4.1626	4.5320	4.2828	2.4747		4.9744	2.9165	5.0790	5.2328	5.2328
H13	2.1513	3.3954	3.8918	1.0828	2.1499	3.4025	4.4840	4.2966	2.9369	2.4727	4.2821	4.9744		5.5117	5.2089	3.0733	3.0733
H14	5.0093	4.3586	3.0029	4.6208	3.3641	2.2716	1.0812	2.1479	3.4063	6.0876	5.1251	2.9165	5.5117		2.6112	4.0972	4.0972
H15	5.7490	5.7169	4.6711	4.7482	3.4088	3.3521	2.1474	1.0816	2.2897	6.7686	6.7208	5.0790	5.2089	2.6112		2.6843	2.6843
H16	4.2923	4.8404	4.3853	3.0139	2.1841	3.1318	3.0978	2.1809	1.0912	5.1022	5.9077	5.2328	3.0733	4.0972	2.6843		1.7586
H17	4.2923	4.8404	4.3853	3.0139	2.1841	3.1318	3.0978	2.1809	1.0912	5.1022	5.9077	5.2328	3.0733	4.0972	2.6843	1.7586

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.750	C1	C2	H11	119.574
C1	C4	C5	118.641	C1	C4	H13	120.218
C2	C1	C4	120.722	C2	C1	H10	119.629
C2	C3	C6	118.540	C2	C3	H12	120.445
C3	C2	H11	119.675	C3	C6	C5	120.667
C3	C6	C7	131.353	C4	C1	H10	119.649
C4	C5	C6	120.680	C4	C5	C9	130.345
C5	C4	H13	121.141	C5	C6	C7	107.980
C5	C9	C8	101.780	C5	C9	H16	112.097
C5	C9	H17	112.097	C6	C3	H12	121.015
C6	C5	C9	108.975	C6	C7	C8	109.773
C6	C7	H14	123.475	C7	C8	C9	111.492
C7	C8	H15	126.653	C8	C7	H14	126.751
C8	C9	H16	111.770	C8	C9	H17	111.770
C9	C8	H15	121.856	H16	C9	H17	107.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.064
2	C	-0.064
3	C	-0.071
4	C	-0.072
5	C	0.006
6	C	-0.002
7	C	-0.074
8	C	-0.056
9	C	-0.118
10	H	0.061
11	H	0.061
12	H	0.062
13	H	0.061
14	H	0.064
15	H	0.062
16	H	0.072
17	H	0.072

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

	x	y	z	Total
	0.339	0.392	0.000	0.518
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.741	0.448	0.000
y	0.448	-46.034	0.000
z	0.000	0.000	-51.026

Traceless
	x	y	z
x	1.789	0.448	0.000
y	0.448	2.850	0.000
z	0.000	0.000	-4.639

Polar
3z²-r²	-9.278
x²-y²	-0.707
xy	0.448
xz	0.000
yz	0.000

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

	x	y	z
x	10.867	1.186	0.000
y	1.186	9.779	0.000
z	0.000	0.000	1.934

<r²> (average value of r²) Å²

<r²>	291.228
(<r²>)^1/2	17.065

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HF/STO-3G

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: HF/STO-3G

States and conformations

All results from a given calculation for C₉H₈ (Indene)