CCCBDB calculation results Page

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

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-345.696647
Energy at 298.15K	-345.705335
HF Energy	-345.696647
Nuclear repulsion energy	393.705024

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3289	3153	7.89
2	A'	3244	3110	0.38
3	A'	3231	3098	7.29
4	A'	3217	3084	6.28
5	A'	3210	3077	2.77
6	A'	3166	3035	4.25
7	A'	3113	2985	2.27
8	A'	1672	1603	2.52
9	A'	1654	1586	0.71
10	A'	1627	1560	0.20
11	A'	1524	1461	8.87
12	A'	1516	1454	8.42
13	A'	1493	1431	16.21
14	A'	1399	1341	3.09
15	A'	1363	1306	0.39
16	A'	1331	1276	0.79
17	A'	1276	1224	6.17
18	A'	1240	1189	0.77
19	A'	1224	1173	0.74
20	A'	1214	1164	1.36
21	A'	1167	1119	0.44
22	A'	1116	1070	1.33
23	A'	1060	1017	2.75
24	A'	955	916	8.75
25	A'	891	854	3.16
26	A'	865	829	1.30
27	A'	760	729	1.80
28	A'	625	599	1.31
29	A'	554	531	0.16
30	A'	388	372	1.44
31	A"	3151	3021	2.76
32	A"	1215	1165	1.79
33	A"	1057	1013	0.22
34	A"	1032	989	3.79
35	A"	1008	966	0.85
36	A"	977	937	4.27
37	A"	917	879	0.31
38	A"	816	782	79.79
39	A"	763	732	30.15
40	A"	744	713	8.64
41	A"	577	554	6.96
42	A"	438	420	13.53
43	A"	411	394	3.39
44	A"	218	209	2.35
45	A"	197	189	3.60

Unscaled Zero Point Vibrational Energy (zpe) 31451.9 cm^-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 30152.9 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/3-21G

A	B	C
0.12571	0.05246	0.03727

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

Geometric Data calculated at M06-2X/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.287	0.003	0.000
C2	-1.871	-1.331	0.000
C3	-0.510	-1.656	0.000
C4	-1.350	1.044	0.000
C5	0.000	0.726	0.000
C6	0.422	-0.621	0.000
C7	1.901	-0.642	0.000
C8	2.371	0.618	0.000
C9	1.227	1.627	0.000
H10	-3.346	0.233	0.000
H11	-2.610	-2.123	0.000
H12	-0.189	-2.691	0.000
H13	-1.678	2.077	0.000
H14	2.491	-1.547	0.000
H15	3.411	0.913	0.000
H16	1.255	2.267	0.890
H17	1.255	2.267	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3976	2.4308	1.4013	2.3990	2.7799	4.2374	4.6987	3.8712	1.0835	2.1501	3.4147	2.1624	5.0236	5.7704	4.2973	4.2973
C2	1.3976		1.3989	2.4318	2.7807	2.3998	3.8340	4.6681	4.2832	2.1506	1.0834	2.1627	3.4143	4.3672	5.7386	4.8487	4.8487
C3	2.4308	1.3989		2.8271	2.4355	1.3921	2.6152	3.6700	3.7136	3.4076	2.1518	1.0842	3.9116	3.0030	4.6873	4.3926	4.3926
C4	1.4013	2.4318	2.8271		1.3866	2.4310	3.6616	3.7448	2.6414	2.1546	3.4087	3.9113	1.0845	4.6332	4.7621	3.0119	3.0119
C5	2.3990	2.7807	2.4355	1.3866		1.4115	2.3417	2.3733	1.5220	3.3821	3.8640	3.4223	2.1548	3.3725	3.4158	2.1777	2.1777
C6	2.7799	2.3998	1.3921	2.4310	1.4115		1.4793	2.3098	2.3880	3.8633	3.3835	2.1582	3.4194	2.2674	3.3599	3.1352	3.1352
C7	4.2374	3.8340	2.6152	3.6616	2.3417	1.4793		1.3447	2.3669	5.3193	4.7480	2.9269	4.4949	1.0810	2.1676	3.1101	3.1101
C8	4.6987	4.6681	3.6700	3.7448	2.3733	2.3098	1.3447		1.5256	5.7298	5.6856	4.1838	4.3041	2.1689	1.0809	2.1814	2.1814
C9	3.8712	4.2832	3.7136	2.6414	1.5220	2.3880	2.3669	1.5256		4.7802	5.3651	4.5443	2.9395	3.4171	2.2978	1.0971	1.0971
H10	1.0835	2.1506	3.4076	2.1546	3.3821	3.8633	5.3193	5.7298	4.7802		2.4686	4.3035	2.4864	6.1028	6.7908	5.1083	5.1083
H11	2.1501	1.0834	2.1518	3.4087	3.8640	3.3835	4.7480	5.6856	5.3651	2.4686		2.4871	4.3027	5.1338	6.7433	5.9165	5.9165
H12	3.4147	2.1627	1.0842	3.9113	3.4223	2.1582	2.9269	4.1838	4.5443	4.3035	2.4871		4.9958	2.9140	5.0941	5.2405	5.2405
H13	2.1624	3.4143	3.9116	1.0845	2.1548	3.4194	4.4949	4.3041	2.9395	2.4864	4.3027	4.9958		5.5248	5.2203	3.0709	3.0709
H14	5.0236	4.3672	3.0030	4.6332	3.3725	2.2674	1.0810	2.1689	3.4171	6.1028	5.1338	2.9140	5.5248		2.6270	4.1077	4.1077
H15	5.7704	5.7386	4.6873	4.7621	3.4158	3.3599	2.1676	1.0809	2.2978	6.7908	6.7433	5.0941	5.2203	2.6270		2.6971	2.6971
H16	4.2973	4.8487	4.3926	3.0119	2.1777	3.1352	3.1101	2.1814	1.0971	5.1083	5.9165	5.2405	3.0709	4.1077	2.6971		1.7810
H17	4.2973	4.8487	4.3926	3.0119	2.1777	3.1352	3.1101	2.1814	1.0971	5.1083	5.9165	5.2405	3.0709	4.1077	2.6971	1.7810

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.745	C1	C2	H11	119.604
C1	C4	C5	118.745	C1	C4	H13	120.362
C2	C1	C4	120.652	C2	C1	H10	119.642
C2	C3	C6	118.603	C2	C3	H12	120.622
C3	C2	H11	119.651	C3	C6	C5	120.617
C3	C6	C7	131.204	C4	C1	H10	119.707
C4	C5	C6	120.637	C4	C5	C9	130.436
C5	C4	H13	120.893	C5	C6	C7	108.179
C5	C9	C8	102.292	C5	C9	H16	111.473
C5	C9	H17	111.473	C6	C3	H12	120.775
C6	C5	C9	108.926	C6	C7	C8	109.661
C6	C7	H14	123.900	C7	C8	C9	110.942
C7	C8	H15	126.313	C8	C7	H14	126.439
C8	C9	H16	111.514	C8	C9	H17	111.514
C9	C8	H15	122.745	H16	C9	H17	108.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.207
3	C	-0.224
4	C	-0.230
5	C	0.009
6	C	-0.021
7	C	-0.173
8	C	-0.194
9	C	-0.465
10	H	0.207
11	H	0.207
12	H	0.205
13	H	0.203
14	H	0.206
15	H	0.208
16	H	0.240
17	H	0.240

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

	x	y	z	Total
	0.405	0.553	0.000	0.685
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.761	0.700	0.000
y	0.700	-45.806	0.000
z	0.000	0.000	-58.232

Traceless
	x	y	z
x	5.258	0.700	0.000
y	0.700	6.690	0.000
z	0.000	0.000	-11.948

Polar
3z²-r²	-23.897
x²-y²	-0.954
xy	0.700
xz	0.000
yz	0.000

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

	x	y	z
x	16.306	1.525	0.000
y	1.525	14.219	0.000
z	0.000	0.000	4.216

<r²> (average value of r²) Å²

<r²>	294.580
(<r²>)^1/2	17.163

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: M06-2X/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₉H₈ (Indene)