CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-345.736482
Energy at 298.15K	-345.745134
HF Energy	-345.736482
Nuclear repulsion energy	394.400627

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3114	9.35
2	A'	3258	3088	1.80
3	A'	3255	3085	14.75
4	A'	3238	3069	16.08
5	A'	3229	3060	1.25
6	A'	3221	3053	1.67
7	A'	3087	2926	4.07
8	A'	1679	1591	2.36
9	A'	1663	1577	0.50
10	A'	1636	1551	0.68
11	A'	1532	1452	8.62
12	A'	1523	1444	11.91
13	A'	1486	1409	16.19
14	A'	1405	1332	3.52
15	A'	1370	1299	0.06
16	A'	1342	1272	1.26
17	A'	1277	1211	7.73
18	A'	1249	1184	0.54
19	A'	1234	1169	1.05
20	A'	1220	1156	1.13
21	A'	1173	1112	0.65
22	A'	1124	1065	1.64
23	A'	1063	1007	3.55
24	A'	955	906	10.16
25	A'	896	850	3.61
26	A'	871	826	1.38
27	A'	765	725	1.77
28	A'	631	598	1.37
29	A'	558	529	0.14
30	A'	394	373	1.69
31	A"	3129	2966	4.21
32	A"	1217	1153	1.88
33	A"	1049	994	0.05
34	A"	1014	961	2.90
35	A"	996	944	0.05
36	A"	965	914	5.81
37	A"	906	858	0.33
38	A"	811	769	74.39
39	A"	760	720	41.44
40	A"	730	692	10.48
41	A"	579	549	7.00
42	A"	437	414	12.21
43	A"	403	382	6.88
44	A"	213	202	5.56
45	A"	196	185	1.10

Unscaled Zero Point Vibrational Energy (zpe) 31511.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 29866.4 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/3-21G*

A	B	C
0.12619	0.05265	0.03741

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.282	0.004	0.000
C2	-1.866	-1.328	0.000
C3	-0.510	-1.652	0.000
C4	-1.348	1.042	0.000
C5	0.000	0.725	0.000
C6	0.422	-0.619	0.000
C7	1.895	-0.641	0.000
C8	2.366	0.618	0.000
C9	1.224	1.619	0.000
H10	-3.341	0.233	0.000
H11	-2.606	-2.119	0.000
H12	-0.190	-2.687	0.000
H13	-1.677	2.075	0.000
H14	2.490	-1.543	0.000
H15	3.406	0.908	0.000
H16	1.253	2.265	0.887
H17	1.253	2.265	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3956	2.4252	1.3965	2.3933	2.7750	4.2266	4.6885	3.8602	1.0831	2.1473	3.4083	2.1575	5.0163	5.7597	4.2891	4.2891
C2	1.3956		1.3940	2.4260	2.7741	2.3951	3.8230	4.6578	4.2697	2.1481	1.0833	2.1573	3.4081	4.3608	5.7267	4.8398	4.8398
C3	2.4252	1.3940		2.8210	2.4304	1.3907	2.6084	3.6634	3.7013	3.4011	2.1480	1.0834	3.9047	3.0015	4.6784	4.3855	4.3855
C4	1.3965	2.4260	2.8210		1.3848	2.4274	3.6537	3.7380	2.6360	2.1504	3.4020	3.9043	1.0838	4.6270	4.7560	3.0080	3.0080
C5	2.3933	2.7741	2.4304	1.3848		1.4086	2.3359	2.3683	1.5157	3.3766	3.8573	3.4167	2.1525	3.3676	3.4111	2.1746	2.1746
C6	2.7750	2.3951	1.3907	2.4274	1.4086		1.4731	2.3042	2.3771	3.8581	3.3793	2.1561	3.4148	2.2647	3.3523	3.1297	3.1297
C7	4.2266	3.8230	2.6084	3.6537	2.3359	1.4731		1.3443	2.3570	5.3082	4.7376	2.9208	4.4868	1.0802	2.1643	3.1053	3.1053
C8	4.6885	4.6578	3.6634	3.7380	2.3683	2.3042	1.3443		1.5181	5.7195	5.6757	4.1777	4.2970	2.1643	1.0799	2.1765	2.1765
C9	3.8602	4.2697	3.7013	2.6360	1.5157	2.3771	2.3570	1.5181		4.7703	5.3516	4.5314	2.9365	3.4052	2.2946	1.0978	1.0978
H10	1.0831	2.1481	3.4011	2.1504	3.3766	3.8581	5.3082	5.7195	4.7703		2.4643	4.2959	2.4817	6.0950	6.7804	5.1005	5.1005
H11	2.1473	1.0833	2.1480	3.4020	3.8573	3.3793	4.7376	5.6757	5.3516	2.4643		2.4822	4.2953	5.1285	6.7315	5.9075	5.9075
H12	3.4083	2.1573	1.0834	3.9043	3.4167	2.1561	2.9208	4.1777	4.5314	4.2959	2.4822		4.9880	2.9136	5.0848	5.2332	5.2332
H13	2.1575	3.4081	3.9047	1.0838	2.1525	3.4148	4.4868	4.2970	2.9365	2.4817	4.2953	4.9880		5.5177	5.2149	3.0670	3.0670
H14	5.0163	4.3608	3.0015	4.6270	3.3676	2.2647	1.0802	2.1643	3.4052	6.0950	5.1285	2.9136	5.5177		2.6168	4.1005	4.1005
H15	5.7597	5.7267	4.6784	4.7560	3.4111	3.3523	2.1643	1.0799	2.2946	6.7804	6.7315	5.0848	5.2149	2.6168		2.6949	2.6949
H16	4.2891	4.8398	4.3855	3.0080	2.1746	3.1297	3.1053	2.1765	1.0978	5.1005	5.9075	5.2332	3.0670	4.1005	2.6949		1.7737
H17	4.2891	4.8398	4.3855	3.0080	2.1746	3.1297	3.1053	2.1765	1.0978	5.1005	5.9075	5.2332	3.0670	4.1005	2.6949	1.7737

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.773	C1	C2	H11	119.517
C1	C4	C5	118.742	C1	C4	H13	120.364
C2	C1	C4	120.659	C2	C1	H10	119.601
C2	C3	C6	118.651	C2	C3	H12	120.588
C3	C2	H11	119.710	C3	C6	C5	120.502
C3	C6	C7	131.213	C4	C1	H10	119.740
C4	C5	C6	120.673	C4	C5	C9	130.627
C5	C4	H13	120.895	C5	C6	C7	108.285
C5	C9	C8	102.641	C5	C9	H16	111.622
C5	C9	H17	111.622	C6	C3	H12	120.761
C6	C5	C9	108.700	C6	C7	C8	109.656
C6	C7	H14	124.264	C7	C8	C9	110.718
C7	C8	H15	126.100	C8	C7	H14	126.081
C8	C9	H16	111.605	C8	C9	H17	111.605
C9	C8	H15	123.181	H16	C9	H17	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.216
3	C	-0.253
4	C	-0.256
5	C	0.040
6	C	0.013
7	C	-0.199
8	C	-0.200
9	C	-0.507
10	H	0.216
11	H	0.216
12	H	0.215
13	H	0.213
14	H	0.217
15	H	0.217
16	H	0.251
17	H	0.251

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

	x	y	z	Total
	0.406	0.562	0.000	0.693
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.194	0.688	0.000
y	0.688	-45.169	0.000
z	0.000	0.000	-57.758

Traceless
	x	y	z
x	5.269	0.688	0.000
y	0.688	6.807	0.000
z	0.000	0.000	-12.076

Polar
3z²-r²	-24.152
x²-y²	-1.025
xy	0.688
xz	0.000
yz	0.000

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

	x	y	z
x	16.346	1.537	0.000
y	1.537	14.272	0.000
z	0.000	0.000	4.242

<r²> (average value of r²) Å²

<r²>	293.289
(<r²>)^1/2	17.126

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: wB97X-D/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: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)