CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-347.614870
Energy at 298.15K	-347.623383
HF Energy	-347.614870
Nuclear repulsion energy	395.070094

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3104	13.22
2	A'	3243	3083	2.14
3	A'	3226	3066	14.64
4	A'	3217	3058	20.88
5	A'	3205	3046	7.00
6	A'	3196	3037	2.65
7	A'	3069	2917	9.26
8	A'	1710	1625	2.46
9	A'	1690	1606	0.31
10	A'	1655	1573	0.18
11	A'	1522	1447	12.10
12	A'	1518	1443	7.65
13	A'	1450	1378	7.42
14	A'	1409	1339	2.24
15	A'	1358	1290	2.63
16	A'	1327	1261	0.36
17	A'	1268	1205	2.04
18	A'	1246	1184	2.34
19	A'	1193	1134	1.40
20	A'	1178	1119	0.07
21	A'	1141	1084	0.33
22	A'	1095	1040	0.89
23	A'	1062	1009	2.78
24	A'	975	927	8.08
25	A'	874	831	2.81
26	A'	848	805	1.11
27	A'	747	710	2.85
28	A'	602	573	1.57
29	A'	543	516	0.15
30	A'	384	365	1.08
31	A"	3106	2952	7.65
32	A"	1152	1095	1.63
33	A"	1007	957	0.29
34	A"	992	943	1.72
35	A"	971	923	0.00
36	A"	950	903	6.06
37	A"	891	846	0.04
38	A"	797	758	54.18
39	A"	741	704	12.37
40	A"	722	686	11.96
41	A"	565	537	4.07
42	A"	428	407	5.77
43	A"	396	376	4.53
44	A"	211	201	2.93
45	A"	197	188	0.75

Unscaled Zero Point Vibrational Energy (zpe) 31169.8 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 29623.8 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 M06-2X/6-31G**

A	B	C
0.12665	0.05285	0.03755

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.280	-0.010	0.000
C2	-1.856	-1.340	0.000
C3	-0.498	-1.656	0.000
C4	-1.351	1.032	0.000
C5	0.000	0.723	0.000
C6	0.428	-0.617	0.000
C7	1.896	-0.626	0.000
C8	2.353	0.636	0.000
C9	1.211	1.621	0.000
H10	-3.341	0.215	0.000
H11	-2.593	-2.137	0.000
H12	-0.172	-2.691	0.000
H13	-1.686	2.066	0.000
H14	2.501	-1.525	0.000
H15	3.395	0.935	0.000
H16	1.237	2.276	0.880
H17	1.237	2.276	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3950	2.4248	1.3965	2.3946	2.7743	4.2205	4.6779	3.8532	1.0853	2.1492	3.4103	2.1596	5.0145	5.7524	4.2863	4.2863
C2	1.3950		1.3942	2.4253	2.7747	2.3956	3.8194	4.6502	4.2631	2.1498	1.0855	2.1597	3.4099	4.3609	5.7223	4.8394	4.8394
C3	2.4248	1.3942		2.8200	2.4301	1.3918	2.6063	3.6585	3.6957	3.4030	2.1494	1.0860	3.9065	3.0019	4.6761	4.3872	4.3872
C4	1.3965	2.4253	2.8200		1.3857	2.4253	3.6456	3.7253	2.6287	2.1519	3.4039	3.9060	1.0865	4.6233	4.7463	3.0033	3.0033
C5	2.3946	2.7747	2.4301	1.3857		1.4060	2.3266	2.3551	1.5079	3.3796	3.8602	3.4185	2.1554	3.3626	3.4012	2.1722	2.1722
C6	2.7743	2.3956	1.3918	2.4253	1.4060		1.4682	2.2973	2.3706	3.8595	3.3818	2.1597	3.4151	2.2634	3.3481	3.1303	3.1303
C7	4.2205	3.8194	2.6063	3.6456	2.3266	1.4682		1.3423	2.3486	5.3041	4.7365	2.9226	4.4804	1.0839	2.1639	3.1032	3.1032
C8	4.6779	4.6502	3.6585	3.7253	2.3551	2.2973	1.3423		1.5081	5.7102	5.6707	4.1771	4.2849	2.1663	1.0832	2.1702	2.1702
C9	3.8532	4.2631	3.6957	2.6287	1.5079	2.3706	2.3486	1.5081		4.7647	5.3472	4.5286	2.9311	3.4000	2.2884	1.0973	1.0973
H10	1.0853	2.1498	3.4030	2.1519	3.3796	3.8595	5.3041	5.7102	4.7647		2.4675	4.3001	2.4834	6.0956	6.7742	5.0979	5.0979
H11	2.1492	1.0855	2.1494	3.4039	3.8602	3.3818	4.7365	5.6707	5.3472	2.4675		2.4841	4.2994	5.1305	6.7297	5.9095	5.9095
H12	3.4103	2.1597	1.0860	3.9060	3.4185	2.1597	2.9226	4.1771	4.5286	4.3001	2.4841		4.9925	2.9159	5.0862	5.2382	5.2382
H13	2.1596	3.4099	3.9065	1.0865	2.1554	3.4151	4.4804	4.2849	2.9311	2.4834	4.2994	4.9925		5.5158	5.2047	3.0600	3.0600
H14	5.0145	4.3609	3.0019	4.6233	3.3626	2.2634	1.0839	2.1663	3.4000	6.0956	5.1305	2.9159	5.5158		2.6176	4.1015	4.1015
H15	5.7524	5.7223	4.6761	4.7463	3.4012	3.3481	2.1639	1.0832	2.2884	6.7742	6.7297	5.0862	5.2047	2.6176		2.6881	2.6881
H16	4.2863	4.8394	4.3872	3.0033	2.1722	3.1303	3.1032	2.1702	1.0973	5.0979	5.9095	5.2382	3.0600	4.1015	2.6881		1.7591
H17	4.2863	4.8394	4.3872	3.0033	2.1722	3.1303	3.1032	2.1702	1.0973	5.0979	5.9095	5.2382	3.0600	4.1015	2.6881	1.7591

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.768	C1	C2	H11	119.573
C1	C4	C5	118.780	C1	C4	H13	120.347
C2	C1	C4	120.643	C2	C1	H10	119.644
C2	C3	C6	118.608	C2	C3	H12	120.599
C3	C2	H11	119.660	C3	C6	C5	120.582
C3	C6	C7	131.348	C4	C1	H10	119.712
C4	C5	C6	120.620	C4	C5	C9	130.540
C5	C4	H13	120.873	C5	C6	C7	108.069
C5	C9	C8	102.682	C5	C9	H16	112.020
C5	C9	H17	112.020	C6	C3	H12	120.793
C6	C5	C9	108.841	C6	C7	C8	109.572
C6	C7	H14	124.281	C7	C8	C9	110.837
C7	C8	H15	125.956	C8	C7	H14	126.147
C8	C9	H16	111.846	C8	C9	H17	111.846
C9	C8	H15	123.207	H16	C9	H17	106.555

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.130
2	C	-0.127
3	C	-0.145
4	C	-0.140
5	C	0.014
6	C	0.043
7	C	-0.090
8	C	-0.147
9	C	-0.295
10	H	0.116
11	H	0.117
12	H	0.117
13	H	0.114
14	H	0.122
15	H	0.123
16	H	0.154
17	H	0.154

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

	x	y	z	Total
	0.420	0.528	0.000	0.675
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.182	0.585	0.000
y	0.585	-46.098	0.000
z	0.000	0.000	-56.146

Traceless
	x	y	z
x	3.940	0.585	0.000
y	0.585	5.566	0.000
z	0.000	0.000	-9.506

Polar
3z²-r²	-19.013
x²-y²	-1.084
xy	0.585
xz	0.000
yz	0.000

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

	x	y	z
x	17.400	1.572	0.000
y	1.572	15.173	0.000
z	0.000	0.000	5.400

<r²> (average value of r²) Å²

<r²>	292.497
(<r²>)^1/2	17.103

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)