CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-347.457797
Energy at 298.15K
HF Energy	-347.457797
Nuclear repulsion energy	396.519509

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 PBE1PBE/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.271	-0.014	0.000
C2	-1.847	-1.338	0.000
C3	-0.494	-1.651	0.000
C4	-1.347	1.027	0.000
C5	0.000	0.722	0.000
C6	0.429	-0.614	0.000
C7	1.887	-0.621	0.000
C8	2.343	0.639	0.000
C9	1.205	1.614	0.000
H10	-3.331	0.209	0.000
H11	-2.582	-2.134	0.000
H12	-0.169	-2.685	0.000
H13	-1.686	2.057	0.000
H14	2.494	-1.517	0.000
H15	3.382	0.938	0.000
H16	1.232	2.272	0.876
H17	1.232	2.272	-0.876

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3900	2.4158	1.3918	2.3869	2.7655	4.2015	4.6592	3.8381	1.0834	2.1427	3.3990	2.1520	4.9964	5.7320	4.2733	4.2733
C2	1.3900		1.3887	2.4170	2.7664	2.3882	3.8018	4.6324	4.2461	2.1437	1.0836	2.1521	3.3987	4.3450	5.7025	4.8248	4.8248
C3	2.4158	1.3887		2.8101	2.4234	1.3880	2.5938	3.6453	3.6808	3.3924	2.1433	1.0840	3.8946	2.9913	4.6608	4.3746	4.3746
C4	1.3918	2.4170	2.8101		1.3807	2.4176	3.6290	3.7095	2.6182	2.1462	3.3936	3.8941	1.0846	4.6066	4.7291	2.9944	2.9944
C5	2.3869	2.7664	2.4234	1.3807		1.4029	2.3158	2.3440	1.4996	3.3701	3.8499	3.4108	2.1504	3.3513	3.3887	2.1655	2.1655
C6	2.7655	2.3882	1.3880	2.4176	1.4029		1.4578	2.2873	2.3597	3.8489	3.3729	2.1553	3.4067	2.2540	3.3359	3.1215	3.1215
C7	4.2015	3.8018	2.5938	3.6290	2.3158	1.4578		1.3399	2.3373	5.2833	4.7179	2.9126	4.4647	1.0821	2.1601	3.0934	3.0934
C8	4.6592	4.6324	3.6453	3.7095	2.3440	2.2873	1.3399		1.4988	5.6897	5.6516	4.1657	4.2705	2.1607	1.0814	2.1611	2.1611
C9	3.8381	4.2461	3.6808	2.6182	1.4996	2.3597	2.3373	1.4988		4.7484	5.3283	4.5134	2.9241	3.3862	2.2796	1.0961	1.0961
H10	1.0834	2.1437	3.3924	2.1462	3.3701	3.8489	5.2833	5.6897	4.7484		2.4598	4.2867	2.4742	6.0755	6.7521	5.0834	5.0834
H11	2.1427	1.0836	2.1433	3.3936	3.8499	3.3729	4.7179	5.6516	5.3283	2.4598		2.4757	4.2857	5.1139	6.7085	5.8930	5.8930
H12	3.3990	2.1521	1.0840	3.8941	3.4108	2.1553	2.9126	4.1657	4.5134	4.2867	2.4757		4.9787	2.9080	5.0725	5.2252	5.2252
H13	2.1520	3.3987	3.8946	1.0846	2.1504	3.4067	4.4647	4.2705	2.9241	2.4742	4.2857	4.9787		5.4993	5.1894	3.0536	3.0536
H14	4.9964	4.3450	2.9913	4.6066	3.3513	2.2540	1.0821	2.1607	3.3862	6.0755	5.1139	2.9080	5.4993		2.6100	4.0888	4.0888
H15	5.7320	5.7025	4.6608	4.7291	3.3887	3.3359	2.1601	1.0814	2.2796	6.7521	6.7085	5.0725	5.1894	2.6100		2.6779	2.6779
H16	4.2733	4.8248	4.3746	2.9944	2.1655	3.1215	3.0934	2.1611	1.0961	5.0834	5.8930	5.2252	3.0536	4.0888	2.6779		1.7527
H17	4.2733	4.8248	4.3746	2.9944	2.1655	3.1215	3.0934	2.1611	1.0961	5.0834	5.8930	5.2252	3.0536	4.0888	2.6779	1.7527

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.776	C1	C2	H11	119.528
C1	C4	C5	118.836	C1	C4	H13	120.181
C2	C1	C4	120.647	C2	C1	H10	119.634
C2	C3	C6	118.645	C2	C3	H12	120.495
C3	C2	H11	119.696	C3	C6	C5	120.527
C3	C6	C7	131.394	C4	C1	H10	119.719
C4	C5	C6	120.569	C4	C5	C9	130.693
C5	C4	H13	120.982	C5	C6	C7	108.080
C5	C9	C8	102.847	C5	C9	H16	112.146
C5	C9	H17	112.146	C6	C3	H12	120.861
C6	C5	C9	108.738	C6	C7	C8	109.614
C6	C7	H14	124.441	C7	C8	C9	110.722
C7	C8	H15	125.955	C8	C7	H14	125.945
C8	C9	H16	111.846	C8	C9	H17	111.846
C9	C8	H15	123.323	H16	C9	H17	106.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.126
2	C	-0.128
3	C	-0.152
4	C	-0.149
5	C	0.064
6	C	0.066
7	C	-0.170
8	C	-0.162
9	C	-0.141
10	H	0.115
11	H	0.115
12	H	0.107
13	H	0.106
14	H	0.117
15	H	0.126
16	H	0.106
17	H	0.106

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

	x	y	z	Total
	0.457	0.578	0.000	0.737
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.912	0.594	0.000
y	0.594	-46.478	0.000
z	0.000	0.000	-56.640

Traceless
	x	y	z
x	3.646	0.594	0.000
y	0.594	5.799	0.000
z	0.000	0.000	-9.445

Polar
3z²-r²	-18.890
x²-y²	-1.435
xy	0.594
xz	0.000
yz	0.000

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	290.898
(<r²>)^1/2	17.056

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: PBE1PBE/cc-pVTZ

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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₉H₈ (Indene)