CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-345.397860
Energy at 298.15K	-345.406190
HF Energy	-345.397860
Nuclear repulsion energy	391.263964

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3182	3153	12.23
2	A'	3156	3127	2.58
3	A'	3145	3117	17.64
4	A'	3132	3103	21.17
5	A'	3120	3092	2.59
6	A'	3114	3086	1.97
7	A'	2980	2953	5.06
8	A'	1591	1577	1.35
9	A'	1577	1562	2.14
10	A'	1551	1537	0.71
11	A'	1465	1452	6.12
12	A'	1456	1443	6.38
13	A'	1427	1414	17.70
14	A'	1366	1354	1.53
15	A'	1331	1319	1.13
16	A'	1298	1286	1.78
17	A'	1215	1204	5.64
18	A'	1212	1201	1.70
19	A'	1184	1173	1.34
20	A'	1172	1161	0.55
21	A'	1128	1117	0.67
22	A'	1077	1067	1.40
23	A'	1023	1014	3.18
24	A'	932	924	10.03
25	A'	864	856	3.51
26	A'	838	830	1.59
27	A'	735	728	1.62
28	A'	603	598	1.45
29	A'	537	532	0.13
30	A'	379	375	1.68
31	A"	3015	2987	4.82
32	A"	1159	1149	1.73
33	A"	970	961	0.03
34	A"	936	928	3.06
35	A"	928	919	0.20
36	A"	905	897	3.41
37	A"	848	841	0.37
38	A"	763	756	65.48
39	A"	715	709	32.60
40	A"	690	684	13.29
41	A"	549	544	7.01
42	A"	413	409	9.90
43	A"	387	383	7.19
44	A"	205	203	4.47
45	A"	188	186	1.70

Unscaled Zero Point Vibrational Energy (zpe) 30230.9 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 29955.8 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 PBEPBE/3-21G

A	B	C
0.12403	0.05188	0.03684

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	-0.002	0.000
C2	-1.878	-1.345	0.000
C3	-0.509	-1.670	0.000
C4	-1.359	1.049	0.000
C5	0.000	0.733	0.000
C6	0.431	-0.626	0.000
C7	1.907	-0.642	0.000
C8	2.381	0.633	0.000
C9	1.230	1.636	0.000
H10	-3.369	0.228	0.000
H11	-2.623	-2.144	0.000
H12	-0.185	-2.714	0.000
H13	-1.695	2.090	0.000
H14	2.507	-1.553	0.000
H15	3.429	0.933	0.000
H16	1.259	2.287	0.895
H17	1.259	2.287	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4073	2.4475	1.4109	2.4153	2.8015	4.2560	4.7247	3.8926	1.0931	2.1662	3.4392	2.1779	5.0516	5.8054	4.3260	4.3260
C2	1.4073		1.4072	2.4489	2.8008	2.4178	3.8496	4.6959	4.3066	2.1674	1.0932	2.1773	3.4392	4.3901	5.7750	4.8820	4.8820
C3	2.4475	1.4072		2.8482	2.4561	1.4040	2.6252	3.6950	3.7352	3.4327	2.1672	1.0934	3.9420	3.0183	4.7201	4.4255	4.4255
C4	1.4109	2.4489	2.8482		1.3953	2.4513	3.6780	3.7636	2.6555	2.1707	3.4342	3.9416	1.0938	4.6601	4.7896	3.0316	3.0316
C5	2.4153	2.8008	2.4561	1.3953		1.4261	2.3514	2.3835	1.5261	3.4066	3.8939	3.4523	2.1709	3.3929	3.4348	2.1914	2.1914
C6	2.8015	2.4178	1.4040	2.4513	1.4261		1.4765	2.3216	2.3994	3.8945	3.4106	2.1768	3.4488	2.2739	3.3795	3.1587	3.1587
C7	4.2560	3.8496	2.6252	3.6780	2.3514	1.4765		1.3603	2.3766	5.3474	4.7729	2.9444	4.5209	1.0904	2.1904	3.1315	3.1315
C8	4.7247	4.6959	3.6950	3.7636	2.3835	2.3216	1.3603		1.5268	5.7645	5.7235	4.2175	4.3289	2.1889	1.0898	2.1911	2.1911
C9	3.8926	4.3066	3.7352	2.6555	1.5261	2.3994	2.3766	1.5268		4.8100	5.3984	4.5746	2.9604	3.4347	2.3082	1.1078	1.1078
H10	1.0931	2.1674	3.4327	2.1707	3.4066	3.8945	5.3474	5.7645	4.8100		2.4871	4.3352	2.5033	6.1402	6.8344	5.1437	5.1437
H11	2.1662	1.0932	2.1672	3.4342	3.8939	3.4106	4.7729	5.7235	5.3984	2.4871		2.5038	4.3346	5.1646	6.7897	5.9594	5.9594
H12	3.4392	2.1773	1.0934	3.9416	3.4523	2.1768	2.9444	4.2175	4.5746	4.3352	2.5038		5.0354	2.9323	5.1344	5.2823	5.2823
H13	2.1779	3.4392	3.9420	1.0938	2.1709	3.4488	4.5209	4.3289	2.9604	2.5033	4.3346	5.0354		5.5610	5.2529	3.0929	3.0929
H14	5.0516	4.3901	3.0183	4.6601	3.3929	2.2739	1.0904	2.1889	3.4347	6.1402	5.1646	2.9323	5.5610		2.6509	4.1361	4.1361
H15	5.8054	5.7750	4.7201	4.7896	3.4348	3.3795	2.1904	1.0898	2.3082	6.8344	6.7897	5.1344	5.2529	2.6509		2.7105	2.7105
H16	4.3260	4.8820	4.4255	3.0316	2.1914	3.1587	3.1315	2.1911	1.1078	5.1437	5.9594	5.2823	3.0929	4.1361	2.7105		1.7910
H17	4.3260	4.8820	4.4255	3.0316	2.1914	3.1587	3.1315	2.1911	1.1078	5.1437	5.9594	5.2823	3.0929	4.1361	2.7105	1.7910

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.826	C1	C2	H11	119.534
C1	C4	C5	118.783	C1	C4	H13	120.275
C2	C1	C4	120.676	C2	C1	H10	119.664
C2	C3	C6	118.648	C2	C3	H12	120.565
C3	C2	H11	119.639	C3	C6	C5	120.423
C3	C6	C7	131.374	C4	C1	H10	119.659
C4	C5	C6	120.643	C4	C5	C9	130.670
C5	C4	H13	120.942	C5	C6	C7	108.203
C5	C9	C8	102.653	C5	C9	H16	111.624
C5	C9	H17	111.624	C6	C3	H12	120.787
C6	C5	C9	108.687	C6	C7	C8	109.781
C6	C7	H14	124.024	C7	C8	C9	110.676
C7	C8	H15	126.399	C8	C7	H14	126.194
C8	C9	H16	111.546	C8	C9	H17	111.546
C9	C8	H15	122.924	H16	C9	H17	107.869

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.197
2	C	-0.195
3	C	-0.237
4	C	-0.237
5	C	0.057
6	C	0.031
7	C	-0.180
8	C	-0.178
9	C	-0.506
10	H	0.194
11	H	0.194
12	H	0.190
13	H	0.189
14	H	0.191
15	H	0.195
16	H	0.244
17	H	0.244

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

	x	y	z	Total
	0.432	0.612	0.000	0.749
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.518	0.755	0.000
y	0.755	-45.441	0.000
z	0.000	0.000	-57.817

Traceless
	x	y	z
x	5.111	0.755	0.000
y	0.755	6.727	0.000
z	0.000	0.000	-11.838

Polar
3z²-r²	-23.676
x²-y²	-1.077
xy	0.755
xz	0.000
yz	0.000

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

	x	y	z
x	17.637	1.661	0.000
y	1.661	14.794	0.000
z	0.000	0.000	4.373

<r²> (average value of r²) Å²

<r²>	297.551
(<r²>)^1/2	17.250

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₉H₈ (Indene)