CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-347.642754
Energy at 298.15K	-347.651247
HF Energy	-347.642754
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3094	17.55
2	A'	3241	3074	28.53
3	A'	3236	3070	6.21
4	A'	3225	3058	29.59
5	A'	3213	3047	2.16
6	A'	3207	3041	7.01
7	A'	3065	2907	14.16
8	A'	1706	1618	2.31
9	A'	1689	1602	0.18
10	A'	1656	1571	0.35
11	A'	1528	1449	8.78
12	A'	1525	1447	9.36
13	A'	1469	1393	8.43
14	A'	1414	1341	2.01
15	A'	1365	1295	2.23
16	A'	1338	1269	0.57
17	A'	1275	1209	3.03
18	A'	1253	1189	1.42
19	A'	1203	1141	1.38
20	A'	1198	1136	0.23
21	A'	1150	1091	0.43
22	A'	1101	1044	1.12
23	A'	1062	1008	3.48
24	A'	974	924	8.82
25	A'	877	832	2.80
26	A'	851	807	1.33
27	A'	750	712	2.74
28	A'	607	576	1.54
29	A'	548	520	0.15
30	A'	387	367	1.25
31	A"	3101	2941	10.71
32	A"	1173	1112	1.49
33	A"	1000	949	0.06
34	A"	978	928	1.62
35	A"	971	921	1.83
36	A"	945	896	4.08
37	A"	883	838	0.85
38	A"	793	752	48.70
39	A"	741	703	23.42
40	A"	712	675	12.16
41	A"	569	539	4.08
42	A"	429	407	6.91
43	A"	394	374	4.66
44	A"	214	203	3.79
45	A"	195	185	0.19

Unscaled Zero Point Vibrational Energy (zpe) 31235.3 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 29626.6 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 wB97X-D/6-31G*

A	B	C
0.12671	0.05287	0.03756

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.279	-0.009	0.000
C2	-1.856	-1.338	0.000
C3	-0.499	-1.653	0.000
C4	-1.350	1.032	0.000
C5	0.000	0.723	0.000
C6	0.427	-0.615	0.000
C7	1.893	-0.626	0.000
C8	2.353	0.634	0.000
C9	1.212	1.619	0.000
H10	-3.341	0.215	0.000
H11	-2.593	-2.135	0.000
H12	-0.173	-2.690	0.000
H13	-1.686	2.066	0.000
H14	2.499	-1.526	0.000
H15	3.395	0.930	0.000
H16	1.240	2.275	0.880
H17	1.240	2.275	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3946	2.4231	1.3954	2.3934	2.7731	4.2173	4.6763	3.8518	1.0859	2.1489	3.4086	2.1582	5.0123	5.7514	4.2864	4.2864
C2	1.3946		1.3930	2.4239	2.7732	2.3948	3.8158	4.6479	4.2608	2.1496	1.0860	2.1582	3.4084	4.3583	5.7202	4.8387	4.8387
C3	2.4231	1.3930		2.8176	2.4280	1.3913	2.6031	3.6558	3.6924	3.4018	2.1493	1.0864	3.9043	3.0001	4.6735	4.3854	4.3854
C4	1.3954	2.4239	2.8176		1.3852	2.4237	3.6430	3.7248	2.6286	2.1520	3.4027	3.9039	1.0868	4.6216	4.7467	3.0045	3.0045
C5	2.3934	2.7732	2.4280	1.3852		1.4046	2.3248	2.3549	1.5073	3.3793	3.8591	3.4171	2.1557	3.3617	3.4018	2.1730	2.1730
C6	2.7731	2.3948	1.3913	2.4237	1.4046		1.4658	2.2953	2.3677	3.8590	3.3816	2.1599	3.4140	2.2627	3.3464	3.1288	3.1288
C7	4.2173	3.8158	2.6031	3.6430	2.3248	1.4658		1.3415	2.3461	5.3016	4.7335	2.9202	4.4790	1.0843	2.1635	3.1019	3.1019
C8	4.6763	4.6479	3.6558	3.7248	2.3549	2.2953	1.3415		1.5073	5.7096	5.6688	4.1748	4.2858	2.1646	1.0837	2.1700	2.1700
C9	3.8518	4.2608	3.6924	2.6286	1.5073	2.3677	2.3461	1.5073		4.7646	5.3454	4.5258	2.9327	3.3976	2.2892	1.0984	1.0984
H10	1.0859	2.1496	3.4018	2.1520	3.3793	3.8590	5.3016	5.7096	4.7646		2.4666	4.2985	2.4825	6.0939	6.7744	5.0992	5.0992
H11	2.1489	1.0860	2.1493	3.4027	3.8591	3.3816	4.7335	5.6688	5.3454	2.4666		2.4831	4.2978	5.1284	6.7278	5.9092	5.9092
H12	3.4086	2.1582	1.0864	3.9039	3.4171	2.1599	2.9202	4.1748	4.5258	4.2985	2.4831		4.9907	2.9143	5.0835	5.2368	5.2368
H13	2.1582	3.4084	3.9043	1.0868	2.1557	3.4140	4.4790	4.2858	2.9327	2.4825	4.2978	4.9907		5.5150	5.2070	3.0626	3.0626
H14	5.0123	4.3583	3.0001	4.6216	3.3617	2.2627	1.0843	2.1646	3.3976	6.0939	5.1284	2.9143	5.5150		2.6150	4.0999	4.0999
H15	5.7514	5.7202	4.6735	4.7467	3.4018	3.3464	2.1635	1.0837	2.2892	6.7744	6.7278	5.0835	5.2070	2.6150		2.6889	2.6889
H16	4.2864	4.8387	4.3854	3.0045	2.1730	3.1288	3.1019	2.1700	1.0984	5.0992	5.9092	5.2368	3.0626	4.0999	2.6889		1.7601
H17	4.2864	4.8387	4.3854	3.0045	2.1730	3.1288	3.1019	2.1700	1.0984	5.0992	5.9092	5.2368	3.0626	4.0999	2.6889	1.7601

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.740	C1	C2	H11	119.540
C1	C4	C5	118.797	C1	C4	H13	120.280
C2	C1	C4	120.628	C2	C1	H10	119.610
C2	C3	C6	118.655	C2	C3	H12	120.520
C3	C2	H11	119.721	C3	C6	C5	120.549
C3	C6	C7	131.293	C4	C1	H10	119.762
C4	C5	C6	120.632	C4	C5	C9	130.622
C5	C4	H13	120.923	C5	C6	C7	108.158
C5	C9	C8	102.735	C5	C9	H16	112.055
C5	C9	H17	112.055	C6	C3	H12	120.825
C6	C5	C9	108.747	C6	C7	C8	109.614
C6	C7	H14	124.382	C7	C8	C9	110.747
C7	C8	H15	125.946	C8	C7	H14	126.004
C8	C9	H16	111.818	C8	C9	H17	111.818
C9	C8	H15	123.308	H16	C9	H17	106.493

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	-0.171
3	C	-0.224
4	C	-0.215
5	C	0.077
6	C	0.091
7	C	-0.161
8	C	-0.181
9	C	-0.415
10	H	0.162
11	H	0.162
12	H	0.164
13	H	0.161
14	H	0.169
15	H	0.169
16	H	0.194
17	H	0.194

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

	x	y	z	Total
	0.413	0.525	0.000	0.668
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.730	0.577	0.000
y	0.577	-45.613	0.000
z	0.000	0.000	-55.778

Traceless
	x	y	z
x	3.965	0.577	0.000
y	0.577	5.641	0.000
z	0.000	0.000	-9.606

Polar
3z²-r²	-19.213
x²-y²	-1.117
xy	0.577
xz	0.000
yz	0.000

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

	x	y	z
x	17.326	1.594	0.000
y	1.594	15.098	0.000
z	0.000	0.000	5.307

<r²> (average value of r²) Å²

<r²>	292.154
(<r²>)^1/2	17.093

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)