CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-347.375986
Energy at 298.15K	-347.384462
HF Energy	-347.375986
Nuclear repulsion energy	395.184524

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3102	15.97
2	A'	3238	3079	5.49
3	A'	3234	3075	25.25
4	A'	3220	3063	29.57
5	A'	3209	3052	2.20
6	A'	3203	3046	5.03
7	A'	3057	2907	12.30
8	A'	1693	1611	2.54
9	A'	1678	1596	0.42
10	A'	1643	1562	0.32
11	A'	1521	1447	10.97
12	A'	1517	1442	5.69
13	A'	1460	1388	9.37
14	A'	1427	1357	1.28
15	A'	1375	1308	3.75
16	A'	1336	1270	0.14
17	A'	1272	1210	2.23
18	A'	1252	1190	2.66
19	A'	1200	1141	1.18
20	A'	1190	1131	0.03
21	A'	1147	1090	0.47
22	A'	1099	1045	1.17
23	A'	1062	1010	3.38
24	A'	980	932	9.23
25	A'	877	834	2.79
26	A'	850	808	1.48
27	A'	749	712	2.80
28	A'	604	574	1.64
29	A'	546	519	0.17
30	A'	388	369	1.32
31	A"	3090	2938	8.97
32	A"	1157	1100	1.72
33	A"	988	940	0.14
34	A"	965	918	0.99
35	A"	962	915	2.03
36	A"	937	891	3.74
37	A"	879	836	0.40
38	A"	791	752	51.81
39	A"	739	703	16.83
40	A"	712	677	14.51
41	A"	565	537	4.27
42	A"	428	407	6.67
43	A"	396	377	4.85
44	A"	213	203	3.38
45	A"	197	188	0.40

Unscaled Zero Point Vibrational Energy (zpe) 31151.6 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 29625.2 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 HSEh1PBE/6-31G*

A	B	C
0.12670	0.05291	0.03758

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.279	-0.014	0.000
C2	-1.853	-1.343	0.000
C3	-0.495	-1.657	0.000
C4	-1.351	1.030	0.000
C5	0.000	0.724	0.000
C6	0.431	-0.616	0.000
C7	1.892	-0.623	0.000
C8	2.350	0.642	0.000
C9	1.209	1.620	0.000
H10	-3.342	0.210	0.000
H11	-2.590	-2.142	0.000
H12	-0.168	-2.693	0.000
H13	-1.691	2.064	0.000
H14	2.499	-1.522	0.000
H15	3.392	0.943	0.000
H16	1.236	2.281	0.879
H17	1.236	2.281	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3951	2.4247	1.3971	2.3957	2.7759	4.2152	4.6754	3.8520	1.0866	2.1503	3.4106	2.1597	5.0104	5.7512	4.2892	4.2892
C2	1.3951		1.3939	2.4257	2.7764	2.3970	3.8139	4.6484	4.2612	2.1512	1.0867	2.1594	3.4105	4.3561	5.7217	4.8424	4.8424
C3	2.4247	1.3939		2.8200	2.4319	1.3927	2.6013	3.6575	3.6934	3.4043	2.1501	1.0871	3.9076	2.9972	4.6762	4.3901	4.3901
C4	1.3971	2.4257	2.8200		1.3854	2.4264	3.6404	3.7219	2.6274	2.1533	3.4056	3.9071	1.0876	4.6198	4.7441	3.0052	3.0052
C5	2.3957	2.7764	2.4319	1.3854		1.4082	2.3228	2.3518	1.5048	3.3814	3.8630	3.4219	2.1567	3.3608	3.3991	2.1733	2.1733
C6	2.7759	2.3970	1.3927	2.4264	1.4082		1.4612	2.2947	2.3679	3.8624	3.3841	2.1618	3.4180	2.2581	3.3465	3.1327	3.1327
C7	4.2152	3.8139	2.6013	3.6404	2.3228	1.4612		1.3449	2.3448	5.3000	4.7322	2.9208	4.4780	1.0852	2.1684	3.1038	3.1038
C8	4.6754	4.6484	3.6575	3.7219	2.3518	2.2947	1.3449		1.5034	5.7087	5.6702	4.1790	4.2838	2.1691	1.0845	2.1679	2.1679
C9	3.8520	4.2612	3.6934	2.6274	1.5048	2.3679	2.3448	1.5034		4.7647	5.3465	4.5281	2.9333	3.3972	2.2856	1.0996	1.0996
H10	1.0866	2.1512	3.4043	2.1533	3.3814	3.8624	5.3000	5.7087	4.7647		2.4694	4.3014	2.4828	6.0927	6.7739	5.1013	5.1013
H11	2.1503	1.0867	2.1501	3.4056	3.8630	3.3841	4.7322	5.6702	5.3465	2.4694		2.4834	4.3008	5.1264	6.7303	5.9137	5.9137
H12	3.4106	2.1594	1.0871	3.9071	3.4219	2.1618	2.9208	4.1790	4.5281	4.3014	2.4834		4.9947	2.9130	5.0889	5.2428	5.2428
H13	2.1597	3.4105	3.9076	1.0876	2.1567	3.4180	4.4780	4.2838	2.9333	2.4828	4.3008	4.9947		5.5149	5.2047	3.0636	3.0636
H14	5.0104	4.3561	2.9972	4.6198	3.3608	2.2581	1.0852	2.1691	3.3972	6.0927	5.1264	2.9130	5.5149		2.6221	4.1027	4.1027
H15	5.7512	5.7217	4.6762	4.7441	3.3991	3.3465	2.1684	1.0845	2.2856	6.7739	6.7303	5.0889	5.2047	2.6221		2.6849	2.6849
H16	4.2892	4.8424	4.3901	3.0052	2.1733	3.1327	3.1038	2.1679	1.0996	5.1013	5.9137	5.2428	3.0636	4.1027	2.6849		1.7571
H17	4.2892	4.8424	4.3901	3.0052	2.1733	3.1327	3.1038	2.1679	1.0996	5.1013	5.9137	5.2428	3.0636	4.1027	2.6849	1.7571

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.771	C1	C2	H11	119.575
C1	C4	C5	118.848	C1	C4	H13	120.219
C2	C1	C4	120.629	C2	C1	H10	119.676
C2	C3	C6	118.666	C2	C3	H12	120.503
C3	C2	H11	119.654	C3	C6	C5	120.509
C3	C6	C7	131.407	C4	C1	H10	119.695
C4	C5	C6	120.577	C4	C5	C9	130.711
C5	C4	H13	120.933	C5	C6	C7	108.084
C5	C9	C8	102.851	C5	C9	H16	112.188
C5	C9	H17	112.188	C6	C3	H12	120.831
C6	C5	C9	108.712	C6	C7	C8	109.656
C6	C7	H14	124.279	C7	C8	C9	110.696
C7	C8	H15	126.055	C8	C7	H14	126.065
C8	C9	H16	111.854	C8	C9	H17	111.854
C9	C8	H15	123.248	H16	C9	H17	106.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	-0.171
3	C	-0.219
4	C	-0.212
5	C	0.076
6	C	0.088
7	C	-0.157
8	C	-0.179
9	C	-0.432
10	H	0.161
11	H	0.162
12	H	0.163
13	H	0.160
14	H	0.166
15	H	0.167
16	H	0.201
17	H	0.201

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

	x	y	z	Total
	0.426	0.551	0.000	0.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.822	0.605	0.000
y	0.605	-45.682	0.000
z	0.000	0.000	-55.863

Traceless
	x	y	z
x	3.950	0.605	0.000
y	0.605	5.661	0.000
z	0.000	0.000	-9.611

Polar
3z²-r²	-19.223
x²-y²	-1.140
xy	0.605
xz	0.000
yz	0.000

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

	x	y	z
x	17.692	1.649	0.000
y	1.649	15.142	0.000
z	0.000	0.000	5.321

<r²> (average value of r²) Å²

<r²>	292.092
(<r²>)^1/2	17.091

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)