CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-347.762852
Energy at 298.15K	-347.771309
HF Energy	-347.762852
Nuclear repulsion energy	394.022059

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3108	19.51
2	A'	3213	3085	7.35
3	A'	3206	3079	30.38
4	A'	3194	3067	36.03
5	A'	3182	3056	3.23
6	A'	3176	3050	5.50
7	A'	3030	2910	16.69
8	A'	1668	1601	2.39
9	A'	1655	1590	0.24
10	A'	1622	1557	0.48
11	A'	1509	1449	7.97
12	A'	1506	1446	5.55
13	A'	1468	1410	7.78
14	A'	1409	1353	1.71
15	A'	1361	1307	1.73
16	A'	1328	1275	0.53
17	A'	1262	1212	2.38
18	A'	1241	1191	1.60
19	A'	1193	1146	1.29
20	A'	1187	1140	0.22
21	A'	1143	1098	0.35
22	A'	1095	1052	0.85
23	A'	1051	1010	2.72
24	A'	963	925	8.21
25	A'	872	838	2.49
26	A'	844	810	1.43
27	A'	744	715	2.34
28	A'	603	579	1.50
29	A'	543	522	0.13
30	A'	387	372	1.18
31	A"	3054	2933	13.41
32	A"	1155	1110	1.48
33	A"	981	942	0.25
34	A"	965	927	0.51
35	A"	959	921	2.42
36	A"	932	895	2.89
37	A"	877	842	0.47
38	A"	790	759	42.51
39	A"	740	711	14.74
40	A"	710	682	13.40
41	A"	564	541	3.55
42	A"	431	414	5.76
43	A"	398	382	3.85
44	A"	214	206	2.70
45	A"	198	190	0.30

Unscaled Zero Point Vibrational Energy (zpe) 30929.7 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 29701.8 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 B3LYP/6-31G*

A	B	C
0.12601	0.05256	0.03734

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.286	-0.011	0.000
C2	-1.861	-1.343	0.000
C3	-0.500	-1.659	0.000
C4	-1.354	1.035	0.000
C5	0.000	0.727	0.000
C6	0.430	-0.618	0.000
C7	1.896	-0.628	0.000
C8	2.360	0.636	0.000
C9	1.217	1.625	0.000
H10	-3.349	0.215	0.000
H11	-2.599	-2.141	0.000
H12	-0.175	-2.696	0.000
H13	-1.692	2.069	0.000
H14	2.500	-1.530	0.000
H15	3.403	0.933	0.000
H16	1.247	2.286	0.878
H17	1.247	2.286	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3983	2.4302	1.4007	2.4019	2.7828	4.2274	4.6908	3.8658	1.0865	2.1533	3.4160	2.1626	5.0211	5.7665	4.3048	4.3048
C2	1.3983		1.3974	2.4314	2.7836	2.4030	3.8248	4.6624	4.2758	2.1543	1.0867	2.1623	3.4159	4.3652	5.7352	4.8587	4.8587
C3	2.4302	1.3974		2.8260	2.4378	1.3958	2.6086	3.6674	3.7055	3.4100	2.1533	1.0871	3.9136	3.0028	4.6855	4.4037	4.4037
C4	1.4007	2.4314	2.8260		1.3883	2.4319	3.6508	3.7352	2.6376	2.1565	3.4113	3.9131	1.0876	4.6291	4.7578	3.0172	3.0172
C5	2.4019	2.7836	2.4378	1.3883		1.4122	2.3307	2.3618	1.5123	3.3874	3.8703	3.4278	2.1591	3.3679	3.4092	2.1816	2.1816
C6	2.7828	2.4030	1.3958	2.4319	1.4122		1.4664	2.3022	2.3770	3.8693	3.3899	2.1643	3.4235	2.2619	3.3535	3.1428	3.1428
C7	4.2274	3.8248	2.6086	3.6508	2.3307	1.4664		1.3470	2.3529	5.3122	4.7427	2.9269	4.4884	1.0851	2.1699	3.1126	3.1126
C8	4.6908	4.6624	3.6674	3.7352	2.3618	2.3022	1.3470		1.5109	5.7242	5.6837	4.1873	4.2974	2.1708	1.0843	2.1754	2.1754
C9	3.8658	4.2758	3.7055	2.6376	1.5123	2.3770	2.3529	1.5109		4.7782	5.3611	4.5396	2.9424	3.4053	2.2926	1.1002	1.1002
H10	1.0865	2.1543	3.4100	2.1565	3.3874	3.8693	5.3122	5.7242	4.7782		2.4730	4.3071	2.4860	6.1034	6.7896	5.1169	5.1169
H11	2.1533	1.0867	2.1533	3.4113	3.8703	3.3899	4.7427	5.6837	5.3611	2.4730		2.4867	4.3065	5.1352	6.7433	5.9302	5.9302
H12	3.4160	2.1623	1.0871	3.9131	3.4278	2.1643	2.9269	4.1873	4.5396	4.3071	2.4867		5.0006	2.9181	5.0965	5.2557	5.2557
H13	2.1626	3.4159	3.9136	1.0876	2.1591	3.4235	4.4884	4.2974	2.9424	2.4860	4.3065	5.0006		5.5244	5.2195	3.0750	3.0750
H14	5.0211	4.3652	3.0028	4.6291	3.3679	2.2619	1.0851	2.1708	3.4053	6.1034	5.1352	2.9181	5.5244		2.6234	4.1116	4.1116
H15	5.7665	5.7352	4.6855	4.7578	3.4092	3.3535	2.1699	1.0843	2.2926	6.7896	6.7433	5.0965	5.2195	2.6234		2.6925	2.6925
H16	4.3048	4.8587	4.4037	3.0172	2.1816	3.1428	3.1126	2.1754	1.1002	5.1169	5.9302	5.2557	3.0750	4.1116	2.6925		1.7567
H17	4.3048	4.8587	4.4037	3.0172	2.1816	3.1428	3.1126	2.1754	1.1002	5.1169	5.9302	5.2557	3.0750	4.1116	2.6925	1.7567

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.751	C1	C2	H11	119.586
C1	C4	C5	118.898	C1	C4	H13	120.190
C2	C1	C4	120.610	C2	C1	H10	119.690
C2	C3	C6	118.704	C2	C3	H12	120.481
C3	C2	H11	119.663	C3	C6	C5	120.499
C3	C6	C7	131.388	C4	C1	H10	119.700
C4	C5	C6	120.539	C4	C5	C9	130.775
C5	C4	H13	120.912	C5	C6	C7	108.113
C5	C9	C8	102.746	C5	C9	H16	112.281
C5	C9	H17	112.281	C6	C3	H12	120.815
C6	C5	C9	108.686	C6	C7	C8	109.754
C6	C7	H14	124.195	C7	C8	C9	110.700
C7	C8	H15	126.031	C8	C7	H14	126.051
C8	C9	H16	111.883	C8	C9	H17	111.883
C9	C8	H15	123.268	H16	C9	H17	105.940

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.137
2	C	-0.133
3	C	-0.201
4	C	-0.189
5	C	0.102
6	C	0.123
7	C	-0.139
8	C	-0.143
9	C	-0.384
10	H	0.124
11	H	0.125
12	H	0.125
13	H	0.123
14	H	0.130
15	H	0.132
16	H	0.170
17	H	0.170

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

	x	y	z	Total
	0.419	0.515	0.000	0.664
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.519	0.559	0.000
y	0.559	-46.431	0.000
z	0.000	0.000	-55.633

Traceless
	x	y	z
x	3.513	0.559	0.000
y	0.559	5.145	0.000
z	0.000	0.000	-8.658

Polar
3z²-r²	-17.316
x²-y²	-1.088
xy	0.559
xz	0.000
yz	0.000

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

	x	y	z
x	17.854	1.657	0.000
y	1.657	15.231	0.000
z	0.000	0.000	5.298

<r²> (average value of r²) Å²

<r²>	293.963
(<r²>)^1/2	17.145

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₉H₈ (Indene)