CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G*

	hartrees
Energy at 0K	-345.682632
Energy at 298.15K	-345.690936
HF Energy	-345.682632
Nuclear repulsion energy	390.346503

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 BLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3167	3147	17.33
2	A'	3142	3121	4.22
3	A'	3132	3111	24.79
4	A'	3118	3097	29.50
5	A'	3107	3087	3.46
6	A'	3100	3080	2.81
7	A'	2967	2948	9.43
8	A'	1571	1561	1.16
9	A'	1563	1552	1.46
10	A'	1542	1532	1.42
11	A'	1468	1458	3.21
12	A'	1464	1454	6.05
13	A'	1436	1426	13.08
14	A'	1355	1347	2.16
15	A'	1321	1313	0.45
16	A'	1295	1287	1.09
17	A'	1219	1211	3.87
18	A'	1202	1195	0.32
19	A'	1177	1170	2.24
20	A'	1161	1153	0.60
21	A'	1129	1122	0.45
22	A'	1078	1071	1.11
23	A'	1014	1008	2.59
24	A'	909	903	9.34
25	A'	859	854	2.70
26	A'	832	827	1.29
27	A'	731	726	1.24
28	A'	604	600	1.30
29	A'	534	531	0.10
30	A'	378	376	1.51
31	A"	2992	2973	9.45
32	A"	1163	1155	1.50
33	A"	970	964	0.03
34	A"	938	932	1.63
35	A"	931	925	0.98
36	A"	911	905	3.04
37	A"	851	846	0.44
38	A"	764	759	54.52
39	A"	718	714	25.12
40	A"	690	686	13.95
41	A"	550	547	5.94
42	A"	417	414	8.33
43	A"	391	388	5.51
44	A"	206	205	3.51
45	A"	188	187	1.38

Unscaled Zero Point Vibrational Energy (zpe) 30126.7 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 29930.9 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 BLYP/3-21G*

A	B	C
0.12356	0.05156	0.03664

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

Geometric Data calculated at BLYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.307	0.003	0.000
C2	-1.887	-1.342	0.000
C3	-0.516	-1.670	0.000
C4	-1.361	1.054	0.000
C5	0.000	0.736	0.000
C6	0.428	-0.628	0.000
C7	1.910	-0.650	0.000
C8	2.393	0.622	0.000
C9	1.242	1.640	0.000
H10	-3.373	0.236	0.000
H11	-2.633	-2.139	0.000
H12	-0.196	-2.714	0.000
H13	-1.695	2.094	0.000
H14	2.504	-1.562	0.000
H15	3.440	0.916	0.000
H16	1.275	2.291	0.893
H17	1.275	2.291	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4096	2.4516	1.4143	2.4208	2.8071	4.2677	4.7405	3.9083	1.0913	2.1672	3.4412	2.1784	5.0596	5.8196	4.3435	4.3435
C2	1.4096		1.4102	2.4536	2.8072	2.4230	3.8602	4.7092	4.3226	2.1681	1.0915	2.1778	3.4415	4.3969	5.7865	4.8989	4.8989
C3	2.4516	1.4102		2.8524	2.4606	1.4062	2.6320	3.7033	3.7478	3.4353	2.1685	1.0916	3.9444	3.0219	4.7265	4.4381	4.4381
C4	1.4143	2.4536	2.8524		1.3976	2.4552	3.6879	3.7781	2.6677	2.1724	3.4375	3.9440	1.0921	4.6669	4.8030	3.0456	3.0456
C5	2.4208	2.8072	2.4606	1.3976		1.4290	2.3594	2.3952	1.5361	3.4102	3.8986	3.4552	2.1720	3.3984	3.4450	2.2006	2.2006
C6	2.8071	2.4230	1.4062	2.4552	1.4290		1.4824	2.3286	2.4093	3.8984	3.4138	2.1774	3.4516	2.2766	3.3849	3.1677	3.1677
C7	4.2677	3.8602	2.6320	3.6879	2.3594	1.4824		1.3600	2.3848	5.3573	4.7812	2.9491	4.5301	1.0887	2.1890	3.1379	3.1379
C8	4.7405	4.7092	3.7033	3.7781	2.3952	2.3286	1.3600		1.5362	5.7789	5.7343	4.2224	4.3444	2.1868	1.0881	2.1981	2.1981
C9	3.9083	4.3226	3.7478	2.6677	1.5361	2.4093	2.3848	1.5362		4.8239	5.4126	4.5850	2.9717	3.4415	2.3146	1.1060	1.1060
H10	1.0913	2.1681	3.4353	2.1724	3.4102	3.8984	5.3573	5.7789	4.8239		2.4884	4.3361	2.5034	6.1464	6.8475	5.1603	5.1603
H11	2.1672	1.0915	2.1685	3.4375	3.8986	3.4138	4.7812	5.7343	5.4126	2.4884		2.5041	4.3358	5.1695	6.7985	5.9748	5.9748
H12	3.4412	2.1778	1.0916	3.9440	3.4552	2.1774	2.9491	4.2224	4.5850	4.3361	2.5041		5.0361	2.9354	5.1378	5.2924	5.2924
H13	2.1784	3.4415	3.9444	1.0921	2.1720	3.4516	4.5301	4.3444	2.9717	2.5034	4.3358	5.0361		5.5674	5.2686	3.1078	3.1078
H14	5.0596	4.3969	3.0219	4.6669	3.3984	2.2766	1.0887	2.1868	3.4415	6.1464	5.1695	2.9354	5.5674		2.6488	4.1415	4.1415
H15	5.8196	5.7865	4.7265	4.8030	3.4450	3.3849	2.1890	1.0881	2.3146	6.8475	6.7985	5.1378	5.2686	2.6488		2.7159	2.7159
H16	4.3435	4.8989	4.4381	3.0456	2.2006	3.1677	3.1379	2.1981	1.1060	5.1603	5.9748	5.2924	3.1078	4.1415	2.7159		1.7869
H17	4.3435	4.8989	4.4381	3.0456	2.2006	3.1677	3.1379	2.1981	1.1060	5.1603	5.9748	5.2924	3.1078	4.1415	2.7159	1.7869

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.784	C1	C2	H11	119.570
C1	C4	C5	118.842	C1	C4	H13	120.170
C2	C1	C4	120.653	C2	C1	H10	119.671
C2	C3	C6	118.706	C2	C3	H12	120.498
C3	C2	H11	119.646	C3	C6	C5	120.422
C3	C6	C7	131.320	C4	C1	H10	119.676
C4	C5	C6	120.592	C4	C5	C9	130.772
C5	C4	H13	120.988	C5	C6	C7	108.258
C5	C9	C8	102.453	C5	C9	H16	111.767
C5	C9	H17	111.767	C6	C3	H12	120.796
C6	C5	C9	108.636	C6	C7	C8	109.944
C6	C7	H14	123.896	C7	C8	C9	110.710
C7	C8	H15	126.448	C8	C7	H14	126.160
C8	C9	H16	111.554	C8	C9	H17	111.554
C9	C8	H15	122.842	H16	C9	H17	107.770

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.161
2	C	-0.159
3	C	-0.214
4	C	-0.212
5	C	0.073
6	C	0.054
7	C	-0.159
8	C	-0.144
9	C	-0.450
10	H	0.159
11	H	0.160
12	H	0.156
13	H	0.155
14	H	0.157
15	H	0.162
16	H	0.211
17	H	0.211

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

	x	y	z	Total
	0.423	0.558	0.000	0.700
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.236	0.691	0.000
y	0.691	-46.255	0.000
z	0.000	0.000	-57.448

Traceless
	x	y	z
x	4.616	0.691	0.000
y	0.691	6.087	0.000
z	0.000	0.000	-10.703

Polar
3z²-r²	-21.405
x²-y²	-0.981
xy	0.691
xz	0.000
yz	0.000

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

	x	y	z
x	17.728	1.664	0.000
y	1.664	14.835	0.000
z	0.000	0.000	4.345

<r²> (average value of r²) Å²

<r²>	299.187
(<r²>)^1/2	17.297

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: BLYP/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: BLYP/3-21G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)