CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-347.611834
Energy at 298.15K	-347.620111
HF Energy	-347.611834
Nuclear repulsion energy	390.605049

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 BLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3144	18.82
2	A'	3115	3120	7.80
3	A'	3111	3116	28.98
4	A'	3098	3103	36.55
5	A'	3087	3092	3.39
6	A'	3080	3085	6.87
7	A'	2933	2938	16.33
8	A'	1594	1597	1.94
9	A'	1579	1581	0.41
10	A'	1546	1549	0.66
11	A'	1441	1444	3.86
12	A'	1437	1439	7.31
13	A'	1368	1370	7.93
14	A'	1357	1359	2.96
15	A'	1308	1310	3.42
16	A'	1266	1268	0.44
17	A'	1202	1204	1.97
18	A'	1186	1188	2.62
19	A'	1143	1145	1.19
20	A'	1136	1137	0.06
21	A'	1091	1093	0.57
22	A'	1045	1046	1.22
23	A'	1011	1012	3.44
24	A'	927	928	9.16
25	A'	844	845	2.72
26	A'	817	819	1.47
27	A'	721	723	1.90
28	A'	585	586	1.40
29	A'	527	528	0.10
30	A'	377	377	1.17
31	A"	2956	2961	11.55
32	A"	1097	1098	1.19
33	A"	961	963	0.03
34	A"	928	929	1.50
35	A"	925	927	0.70
36	A"	902	903	2.31
37	A"	847	849	0.07
38	A"	765	767	29.69
39	A"	715	716	13.54
40	A"	689	690	10.46
41	A"	549	550	3.03
42	A"	417	418	5.95
43	A"	385	386	3.81
44	A"	208	208	2.76
45	A"	191	191	0.26

Unscaled Zero Point Vibrational Energy (zpe) 29803.2 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 29850.9 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 BLYP/cc-pVDZ

A	B	C
0.12377	0.05170	0.03672

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	-0.014	0.000
C2	-1.875	-1.358	0.000
C3	-0.501	-1.676	0.000
C4	-1.366	1.042	0.000
C5	0.000	0.734	0.000
C6	0.437	-0.624	0.000
C7	1.912	-0.631	0.000
C8	2.379	0.648	0.000
C9	1.224	1.639	0.000
H10	-3.381	0.213	0.000
H11	-2.621	-2.167	0.000
H12	-0.171	-2.724	0.000
H13	-1.710	2.088	0.000
H14	2.524	-1.543	0.000
H15	3.434	0.951	0.000
H16	1.253	2.310	0.888
H17	1.253	2.310	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4111	2.4523	1.4136	2.4239	2.8092	4.2618	4.7307	3.8977	1.0995	2.1753	3.4501	2.1849	5.0658	5.8195	4.3421	4.3421
C2	1.4111		1.4098	2.4538	2.8097	2.4257	3.8558	4.7033	4.3116	2.1764	1.0997	2.1846	3.4500	4.4033	5.7891	4.9020	4.9020
C3	2.4523	1.4098		2.8521	2.4614	1.4092	2.6292	3.7008	3.7370	3.4437	2.1753	1.0999	3.9526	3.0287	4.7310	4.4443	4.4443
C4	1.4136	2.4538	2.8521		1.4006	2.4552	3.6804	3.7657	2.6584	2.1787	3.4454	3.9520	1.1005	4.6711	4.8007	3.0426	3.0426
C5	2.4239	2.8097	2.4614	1.4006		1.4269	2.3493	2.3803	1.5224	3.4210	3.9093	3.4629	2.1806	3.3995	3.4403	2.2004	2.2004
C6	2.8092	2.4257	1.4092	2.4552	1.4269		1.4747	2.3216	2.3963	3.9086	3.4245	2.1864	3.4586	2.2807	3.3854	3.1723	3.1723
C7	4.2618	3.8558	2.6292	3.6804	2.3493	1.4747		1.3624	2.3723	5.3596	4.7850	2.9522	4.5285	1.0981	2.1955	3.1423	3.1423
C8	4.7307	4.7033	3.7008	3.7657	2.3803	2.3216	1.3624		1.5213	5.7762	5.7373	4.2278	4.3343	2.1958	1.0974	2.1946	2.1946
C9	3.8977	4.3116	3.7370	2.6584	1.5224	2.3963	2.3723	1.5213		4.8211	5.4098	4.5811	2.9680	3.4371	2.3139	1.1134	1.1134
H10	1.0995	2.1764	3.4437	2.1787	3.4210	3.9086	5.3596	5.7762	4.8211		2.4983	4.3517	2.5117	6.1609	6.8544	5.1635	5.1635
H11	2.1753	1.0997	2.1753	3.4454	3.9093	3.4245	4.7850	5.7373	5.4098	2.4983		2.5128	4.3509	5.1826	6.8096	5.9862	5.9862
H12	3.4501	2.1846	1.0999	3.9520	3.4629	2.1864	2.9522	4.2278	4.5811	4.3517	2.5128		5.0525	2.9426	5.1476	5.3067	5.3067
H13	2.1849	3.4500	3.9526	1.1005	2.1806	3.4586	4.5285	4.3343	2.9680	2.5117	4.3509	5.0525		5.5774	5.2673	3.1010	3.1010
H14	5.0658	4.4033	3.0287	4.6711	3.3995	2.2807	1.0981	2.1958	3.4371	6.1609	5.1826	2.9426	5.5774		2.6541	4.1529	4.1529
H15	5.8195	5.7891	4.7310	4.8007	3.4403	3.3854	2.1955	1.0974	2.3139	6.8544	6.8096	5.1476	5.2673	2.6541		2.7184	2.7184
H16	4.3421	4.9020	4.4443	3.0426	2.2004	3.1723	3.1423	2.1946	1.1134	5.1635	5.9862	5.3067	3.1010	4.1529	2.7184		1.7762
H17	4.3421	4.9020	4.4443	3.0426	2.2004	3.1723	3.1423	2.1946	1.1134	5.1635	5.9862	5.3067	3.1010	4.1529	2.7184	1.7762

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.762	C1	C2	H11	119.570
C1	C4	C5	118.924	C1	C4	H13	120.192
C2	C1	C4	120.617	C2	C1	H10	119.690
C2	C3	C6	118.737	C2	C3	H12	120.521
C3	C2	H11	119.668	C3	C6	C5	120.428
C3	C6	C7	131.461	C4	C1	H10	119.693
C4	C5	C6	120.532	C4	C5	C9	130.828
C5	C4	H13	120.883	C5	C6	C7	108.112
C5	C9	C8	102.897	C5	C9	H16	112.271
C5	C9	H17	112.271	C6	C3	H12	120.743
C6	C5	C9	108.640	C6	C7	C8	109.770
C6	C7	H14	124.207	C7	C8	C9	110.582
C7	C8	H15	126.060	C8	C7	H14	126.023
C8	C9	H16	111.884	C8	C9	H17	111.884
C9	C8	H15	123.358	H16	C9	H17	105.816

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.062
2	C	0.069
3	C	-0.003
4	C	0.008
5	C	-0.052
6	C	0.103
7	C	0.055
8	C	-0.026
9	C	0.105
10	H	-0.058
11	H	-0.057
12	H	-0.074
13	H	-0.077
14	H	-0.067
15	H	-0.052
16	H	0.032
17	H	0.032

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

	x	y	z	Total
	0.438	0.569	0.000	0.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.092	0.613	0.000
y	0.613	-47.748	0.000
z	0.000	0.000	-56.248

Traceless
	x	y	z
x	2.906	0.613	0.000
y	0.613	4.922	0.000
z	0.000	0.000	-7.828

Polar
3z²-r²	-15.656
x²-y²	-1.344
xy	0.613
xz	0.000
yz	0.000

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

	x	y	z
x	19.636	1.756	0.000
y	1.756	16.473	0.000
z	0.000	0.000	5.983

<r²> (average value of r²) Å²

<r²>	299.224
(<r²>)^1/2	17.298

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: BLYP/cc-pVDZ

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: BLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)