CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-347.593199
Energy at 298.15K	-347.601424
HF Energy	-347.593199
Nuclear repulsion energy	391.244834

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3150	3125	23.20
2	A'	3126	3100	10.04
3	A'	3119	3093	36.26
4	A'	3106	3081	42.85
5	A'	3095	3070	3.92
6	A'	3088	3063	6.79
7	A'	2944	2920	19.47
8	A'	1601	1588	1.90
9	A'	1590	1578	0.38
10	A'	1559	1547	0.67
11	A'	1460	1449	4.67
12	A'	1457	1445	4.13
13	A'	1427	1416	8.39
14	A'	1372	1361	1.01
15	A'	1327	1316	1.48
16	A'	1287	1277	0.80
17	A'	1219	1209	2.00
18	A'	1203	1193	1.86
19	A'	1162	1152	0.69
20	A'	1153	1143	0.85
21	A'	1112	1103	0.39
22	A'	1063	1054	0.72
23	A'	1019	1011	2.43
24	A'	931	923	7.86
25	A'	848	841	2.34
26	A'	819	812	1.42
27	A'	723	717	1.96
28	A'	587	582	1.41
29	A'	528	524	0.11
30	A'	377	374	1.11
31	A"	2963	2939	15.22
32	A"	1118	1109	1.33
33	A"	941	934	0.68
34	A"	932	924	0.77
35	A"	917	910	1.73
36	A"	893	886	2.01
37	A"	845	838	0.63
38	A"	765	759	34.51
39	A"	717	711	13.28
40	A"	686	681	13.22
41	A"	547	542	3.11
42	A"	418	415	5.12
43	A"	386	383	3.74
44	A"	209	207	2.47
45	A"	192	191	0.19

Unscaled Zero Point Vibrational Energy (zpe) 29989.5 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 29746.5 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/6-31G*

A	B	C
0.12418	0.05184	0.03682

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	-0.015	0.000
C2	-1.875	-1.358	0.000
C3	-0.502	-1.674	0.000
C4	-1.365	1.040	0.000
C5	0.000	0.732	0.000
C6	0.434	-0.623	0.000
C7	1.912	-0.629	0.000
C8	2.378	0.646	0.000
C9	1.225	1.642	0.000
H10	-3.375	0.212	0.000
H11	-2.616	-2.163	0.000
H12	-0.173	-2.718	0.000
H13	-1.708	2.080	0.000
H14	2.519	-1.538	0.000
H15	3.427	0.949	0.000
H16	1.255	2.308	0.884
H17	1.255	2.308	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4098	2.4500	1.4129	2.4229	2.8050	4.2615	4.7289	3.8996	1.0938	2.1702	3.4421	2.1791	5.0584	5.8119	4.3413	4.3413
C2	1.4098		1.4095	2.4520	2.8083	2.4231	3.8571	4.7016	4.3145	2.1708	1.0940	2.1786	3.4425	4.3982	5.7822	4.9006	4.9006
C3	2.4500	1.4095		2.8486	2.4584	1.4070	2.6304	3.6980	3.7392	3.4366	2.1702	1.0943	3.9434	3.0241	4.7237	4.4408	4.4408
C4	1.4129	2.4520	2.8486		1.3997	2.4503	3.6786	3.7639	2.6597	2.1733	3.4388	3.9429	1.0949	4.6623	4.7930	3.0419	3.0419
C5	2.4229	2.8083	2.4584	1.3997		1.4233	2.3477	2.3794	1.5261	3.4145	3.9023	3.4548	2.1754	3.3912	3.4335	2.1993	2.1993
C6	2.8050	2.4231	1.4070	2.4503	1.4233		1.4787	2.3218	2.3998	3.8988	3.4165	2.1810	3.4487	2.2773	3.3808	3.1693	3.1693
C7	4.2615	3.8571	2.6304	3.6786	2.3477	1.4787		1.3578	2.3735	5.3535	4.7811	2.9516	4.5217	1.0924	2.1874	3.1367	3.1367
C8	4.7289	4.7016	3.6980	3.7639	2.3794	2.3218	1.3578		1.5235	5.7688	5.7298	4.2220	4.3297	2.1884	1.0918	2.1913	2.1913
C9	3.8996	4.3145	3.7392	2.6597	1.5261	2.3998	2.3735	1.5235		4.8171	5.4071	4.5792	2.9651	3.4333	2.3081	1.1064	1.1064
H10	1.0938	2.1708	3.4366	2.1733	3.4145	3.8988	5.3535	5.7688	4.8171		2.4930	4.3397	2.5042	6.1481	6.8411	5.1581	5.1581
H11	2.1702	1.0940	2.1702	3.4388	3.9023	3.4165	4.7811	5.7298	5.4071	2.4930		2.5052	4.3396	5.1733	6.7971	5.9793	5.9793
H12	3.4421	2.1786	1.0943	3.9429	3.4548	2.1810	2.9516	4.2220	4.5792	4.3397	2.5052		5.0377	2.9398	5.1388	5.2987	5.2987
H13	2.1791	3.4425	3.9434	1.0949	2.1754	3.4487	4.5217	4.3297	2.9651	2.5042	4.3396	5.0377		5.5638	5.2573	3.0998	3.0998
H14	5.0584	4.3982	3.0241	4.6623	3.3912	2.2773	1.0924	2.1884	3.4333	6.1481	5.1733	2.9398	5.5638		2.6472	4.1431	4.1431
H15	5.8119	5.7822	4.7237	4.7930	3.4335	3.3808	2.1874	1.0918	2.3081	6.8411	6.7971	5.1388	5.2573	2.6472		2.7097	2.7097
H16	4.3413	4.9006	4.4408	3.0419	2.1993	3.1693	3.1367	2.1913	1.1064	5.1581	5.9793	5.2987	3.0998	4.1431	2.7097		1.7672
H17	4.3413	4.9006	4.4408	3.0419	2.1993	3.1693	3.1367	2.1913	1.1064	5.1581	5.9793	5.2987	3.0998	4.1431	2.7097	1.7672

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.693	C1	C2	H11	119.642
C1	C4	C5	118.954	C1	C4	H13	120.139
C2	C1	C4	120.608	C2	C1	H10	119.713
C2	C3	C6	118.708	C2	C3	H12	120.430
C3	C2	H11	119.665	C3	C6	C5	120.589
C3	C6	C7	131.427	C4	C1	H10	119.678
C4	C5	C6	120.447	C4	C5	C9	130.693
C5	C4	H13	120.908	C5	C6	C7	107.984
C5	C9	C8	102.560	C5	C9	H16	112.340
C5	C9	H17	112.340	C6	C3	H12	120.862
C6	C5	C9	108.860	C6	C7	C8	109.803
C6	C7	H14	123.994	C7	C8	C9	110.793
C7	C8	H15	126.155	C8	C7	H14	126.203
C8	C9	H16	111.884	C8	C9	H17	111.884
C9	C8	H15	123.052	H16	C9	H17	106.004

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.107
2	C	-0.103
3	C	-0.188
4	C	-0.172
5	C	0.130
6	C	0.157
7	C	-0.125
8	C	-0.113
9	C	-0.368
10	H	0.095
11	H	0.096
12	H	0.095
13	H	0.092
14	H	0.100
15	H	0.105
16	H	0.153
17	H	0.153

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

	x	y	z	Total
	0.418	0.529	0.000	0.674
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.008	0.584	0.000
y	0.584	-46.887	0.000
z	0.000	0.000	-55.502

Traceless
	x	y	z
x	3.187	0.584	0.000
y	0.584	4.868	0.000
z	0.000	0.000	-8.055

Polar
3z²-r²	-16.110
x²-y²	-1.121
xy	0.584
xz	0.000
yz	0.000

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

	x	y	z
x	18.700	1.723	0.000
y	1.723	15.667	0.000
z	0.000	0.000	5.363

<r²> (average value of r²) Å²

<r²>	297.847
(<r²>)^1/2	17.258

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)