CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-343.521487
Energy at 298.15K	-343.529513
HF Energy	-343.521487
Nuclear repulsion energy	389.677556

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3120	1.01
2	A'	3473	3100	3.50
3	A'	3464	3091	15.40
4	A'	3463	3091	10.51
5	A'	3455	3083	0.58
6	A'	3446	3075	0.79
7	A'	3309	2953	0.70
8	A'	1759	1570	2.14
9	A'	1749	1561	0.96
10	A'	1716	1531	0.02
11	A'	1618	1444	3.29
12	A'	1591	1419	10.32
13	A'	1586	1416	20.89
14	A'	1470	1312	3.91
15	A'	1416	1263	0.04
16	A'	1364	1218	0.40
17	A'	1328	1185	2.95
18	A'	1300	1160	0.68
19	A'	1248	1114	0.79
20	A'	1243	1109	0.20
21	A'	1194	1065	0.08
22	A'	1146	1022	0.51
23	A'	1096	978	0.04
24	A'	1022	912	2.86
25	A'	906	809	1.74
26	A'	880	785	1.24
27	A'	769	686	1.76
28	A'	623	556	0.80
29	A'	557	497	0.24
30	A'	397	354	0.42
31	A"	3402	3036	0.00
32	A"	1232	1099	0.70
33	A"	1048	936	0.00
34	A"	1025	915	1.25
35	A"	1011	902	0.52
36	A"	995	888	0.52
37	A"	926	826	0.34
38	A"	820	731	30.60
39	A"	768	685	1.56
40	A"	740	660	7.54
41	A"	577	515	1.85
42	A"	440	392	4.27
43	A"	407	363	2.12
44	A"	219	195	1.86
45	A"	199	178	0.16

Unscaled Zero Point Vibrational Energy (zpe) 32946.0 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 29401.0 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/STO-3G

A	B	C
0.12319	0.05138	0.03651

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.002	0.000
C2	-1.890	-1.345	0.000
C3	-0.517	-1.674	0.000
C4	-1.365	1.055	0.000
C5	0.000	0.733	0.000
C6	0.428	-0.628	0.000
C7	1.920	-0.645	0.000
C8	2.393	0.621	0.000
C9	1.242	1.643	0.000
H10	-3.383	0.236	0.000
H11	-2.641	-2.146	0.000
H12	-0.196	-2.724	0.000
H13	-1.702	2.100	0.000
H14	2.519	-1.564	0.000
H15	3.447	0.925	0.000
H16	1.276	2.300	0.891
H17	1.276	2.300	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.4108	2.4543	1.4146	2.4227	2.8089	4.2792	4.7429	3.9128	1.0982	2.1735	3.4501	2.1847	5.0763	5.8299	4.3509	4.3509
C2	1.4108		1.4114	2.4562	2.8085	2.4257	3.8734	4.7117	4.3284	2.1744	1.0983	2.1847	3.4503	4.4139	5.7988	4.9089	4.9089
C3	2.4543	1.4114		2.8577	2.4622	1.4101	2.6457	3.7060	3.7550	3.4439	2.1752	1.0983	3.9561	3.0380	4.7400	4.4501	4.4501
C4	1.4146	2.4562	2.8577		1.4024	2.4584	3.6989	3.7825	2.6728	2.1777	3.4457	3.9559	1.0985	4.6844	4.8133	3.0525	3.0525
C5	2.4227	2.8085	2.4622	1.4024		1.4262	2.3636	2.3951	1.5399	3.4192	3.9067	3.4629	2.1830	3.4091	3.4519	2.2084	2.2084
C6	2.8089	2.4257	1.4101	2.4584	1.4262		1.4926	2.3280	2.4124	3.9071	3.4235	2.1874	3.4606	2.2914	3.3947	3.1757	3.1757
C7	4.2792	3.8734	2.6457	3.6989	2.3636	1.4926		1.3514	2.3866	5.3757	4.8013	2.9663	4.5449	1.0968	2.1898	3.1440	3.1440
C8	4.7429	4.7117	3.7060	3.7825	2.3951	2.3280	1.3514		1.5388	5.7882	5.7436	4.2295	4.3533	2.1888	1.0970	2.2050	2.2050
C9	3.9128	4.3284	3.7550	2.6728	1.5399	2.4124	2.3866	1.5388		4.8345	5.4254	4.5980	2.9792	3.4520	2.3184	1.1079	1.1079
H10	1.0982	2.1744	3.4439	2.1777	3.4192	3.9071	5.3757	5.7882	4.8345		2.4949	4.3499	2.5106	6.1701	6.8641	5.1726	5.1726
H11	2.1735	1.0983	2.1752	3.4457	3.9067	3.4235	4.8013	5.7436	5.4254	2.4949		2.5125	4.3491	5.1921	6.8180	5.9916	5.9916
H12	3.4501	2.1847	1.0983	3.9559	3.4629	2.1874	2.9663	4.2295	4.5980	4.3499	2.5125		5.0544	2.9519	5.1558	5.3107	5.3107
H13	2.1847	3.4503	3.9561	1.0985	2.1830	3.4606	4.5449	4.3533	2.9792	2.5106	4.3491	5.0544		5.5895	5.2807	3.1141	3.1141
H14	5.0763	4.4139	3.0380	4.6844	3.4091	2.2914	1.0968	2.1888	3.4520	6.1701	5.1921	2.9519	5.5895		2.6565	4.1562	4.1562
H15	5.8299	5.7988	4.7400	4.8133	3.4519	3.3947	2.1898	1.0970	2.3184	6.8641	6.8180	5.1558	5.2807	2.6565		2.7202	2.7202
H16	4.3509	4.9089	4.4501	3.0525	2.2084	3.1757	3.1440	2.2050	1.1079	5.1726	5.9916	5.3107	3.1141	4.1562	2.7202		1.7829
H17	4.3509	4.9089	4.4501	3.0525	2.2084	3.1757	3.1440	2.2050	1.1079	5.1726	5.9916	5.3107	3.1141	4.1562	2.7202	1.7829

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.832	C1	C2	H11	119.531
C1	C4	C5	118.645	C1	C4	H13	120.245
C2	C1	C4	120.762	C2	C1	H10	119.619
C2	C3	C6	118.571	C2	C3	H12	120.532
C3	C2	H11	119.637	C3	C6	C5	120.478
C3	C6	C7	131.398	C4	C1	H10	119.619
C4	C5	C6	120.711	C4	C5	C9	130.511
C5	C4	H13	121.110	C5	C6	C7	108.124
C5	C9	C8	102.148	C5	C9	H16	112.004
C5	C9	H17	112.004	C6	C3	H12	120.897
C6	C5	C9	108.778	C6	C7	C8	109.785
C6	C7	H14	123.758	C7	C8	C9	111.165
C7	C8	H15	126.552	C8	C7	H14	126.457
C8	C9	H16	111.808	C8	C9	H17	111.808
C9	C8	H15	122.283	H16	C9	H17	107.147

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.081
2	C	-0.081
3	C	-0.086
4	C	-0.088
5	C	0.002
6	C	-0.008
7	C	-0.089
8	C	-0.073
9	C	-0.146
10	H	0.077
11	H	0.077
12	H	0.078
13	H	0.077
14	H	0.080
15	H	0.078
16	H	0.090
17	H	0.090

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

	x	y	z	Total
	0.374	0.494	0.000	0.620
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.358	0.592	0.000
y	0.592	-44.512	0.000
z	0.000	0.000	-51.050

Traceless
	x	y	z
x	2.423	0.592	0.000
y	0.592	3.692	0.000
z	0.000	0.000	-6.115

Polar
3z²-r²	-12.230
x²-y²	-0.846
xy	0.592
xz	0.000
yz	0.000

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

	x	y	z
x	12.239	1.285	0.000
y	1.285	10.215	0.000
z	0.000	0.000	2.100

<r²> (average value of r²) Å²

<r²>	298.114
(<r²>)^1/2	17.266

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B3LYP/STO-3G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C9H8 (Indene)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₉H₈ (Indene)