CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-347.620550
Energy at 298.15K	-347.629030
HF Energy	-347.620550
Nuclear repulsion energy	395.772678

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3120	14.69
2	A'	3238	3098	4.34
3	A'	3235	3094	20.96
4	A'	3222	3082	27.79
5	A'	3211	3071	2.48
6	A'	3204	3065	4.85
7	A'	3062	2929	11.16
8	A'	1687	1614	2.09
9	A'	1672	1599	0.62
10	A'	1636	1565	0.96
11	A'	1511	1446	9.82
12	A'	1507	1441	4.48
13	A'	1434	1372	12.86
14	A'	1419	1358	1.24
15	A'	1369	1309	4.90
16	A'	1327	1269	0.12
17	A'	1265	1210	2.62
18	A'	1243	1189	3.01
19	A'	1192	1140	1.28
20	A'	1181	1129	0.02
21	A'	1139	1089	0.63
22	A'	1093	1045	1.67
23	A'	1056	1010	5.16
24	A'	977	935	11.32
25	A'	872	834	3.08
26	A'	845	808	1.32
27	A'	743	711	2.69
28	A'	597	571	1.84
29	A'	541	517	0.17
30	A'	386	370	1.46
31	A"	3097	2962	5.22
32	A"	1144	1094	2.25
33	A"	999	955	0.02
34	A"	972	930	1.23
35	A"	960	918	0.21
36	A"	937	896	6.71
37	A"	877	839	0.02
38	A"	787	753	66.74
39	A"	733	702	23.72
40	A"	710	679	16.99
41	A"	562	537	5.69
42	A"	425	407	8.89
43	A"	393	376	4.20
44	A"	211	202	4.36
45	A"	195	186	0.54

Unscaled Zero Point Vibrational Energy (zpe) 31062.3 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 29714.2 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 B1B95/6-31+G**

A	B	C
0.12705	0.05307	0.03769

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-2.276	-0.018	0.000
C2	-1.849	-1.345	0.000
C3	-0.491	-1.656	0.000
C4	-1.351	1.027	0.000
C5	0.000	0.722	0.000
C6	0.432	-0.615	0.000
C7	1.892	-0.618	0.000
C8	2.345	0.647	0.000
C9	1.203	1.620	0.000
H10	-3.337	0.204	0.000
H11	-2.582	-2.143	0.000
H12	-0.164	-2.690	0.000
H13	-1.691	2.057	0.000
H14	2.502	-1.512	0.000
H15	3.384	0.950	0.000
H16	1.227	2.277	0.877
H17	1.227	2.277	-0.877

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.3938	2.4224	1.3951	2.3927	2.7728	4.2101	4.6681	3.8447	1.0840	2.1470	3.4060	2.1556	5.0058	5.7415	4.2783	4.2783
C2	1.3938		1.3925	2.4230	2.7727	2.3945	3.8100	4.6425	4.2544	2.1475	1.0841	2.1561	3.4052	4.3538	5.7134	4.8316	4.8316
C3	2.4224	1.3925		2.8172	2.4285	1.3918	2.5993	3.6539	3.6885	3.3993	2.1467	1.0845	3.9022	2.9969	4.6702	4.3810	4.3810
C4	1.3951	2.4230	2.8172		1.3845	2.4235	3.6355	3.7150	2.6215	2.1498	3.4003	3.9017	1.0850	4.6140	4.7350	2.9962	2.9962
C5	2.3927	2.7727	2.4285	1.3845		1.4052	2.3182	2.3462	1.5012	3.3766	3.8567	3.4161	2.1542	3.3544	3.3915	2.1665	2.1665
C6	2.7728	2.3945	1.3918	2.4235	1.4052		1.4594	2.2917	2.3643	3.8567	3.3794	2.1590	3.4127	2.2559	3.3409	3.1250	3.1250
C7	4.2101	3.8100	2.5993	3.6355	2.3182	1.4594		1.3441	2.3417	5.2924	4.7264	2.9186	4.4709	1.0826	2.1648	3.0972	3.0972
C8	4.6681	4.6425	3.6539	3.7150	2.3462	2.2917	1.3441		1.5003	5.6989	5.6622	4.1752	4.2749	2.1651	1.0821	2.1623	2.1623
C9	3.8447	4.2544	3.6885	2.6215	1.5012	2.3643	2.3417	1.5003		4.7553	5.3372	4.5218	2.9264	3.3910	2.2814	1.0963	1.0963
H10	1.0840	2.1475	3.3993	2.1498	3.3766	3.8567	5.2924	5.6989	4.7553		2.4648	4.2943	2.4786	6.0856	6.7617	5.0888	5.0888
H11	2.1470	1.0841	2.1467	3.4003	3.8567	3.3794	4.7264	5.6622	5.3372	2.4648		2.4795	4.2933	5.1232	6.7200	5.9004	5.9004
H12	3.4060	2.1561	1.0845	3.9017	3.4161	2.1590	2.9186	4.1752	4.5218	4.2943	2.4795		4.9866	2.9146	5.0831	5.2323	5.2323
H13	2.1556	3.4052	3.9022	1.0850	2.1542	3.4127	4.4709	4.2749	2.9264	2.4786	4.2933	4.9866		5.5062	5.1938	3.0548	3.0548
H14	5.0058	4.3538	2.9969	4.6140	3.3544	2.2559	1.0826	2.1651	3.3910	6.0856	5.1232	2.9146	5.5062		2.6155	4.0931	4.0931
H15	5.7415	5.7134	4.6702	4.7350	3.3915	3.3409	2.1648	1.0821	2.2814	6.7617	6.7200	5.0831	5.1938	2.6155		2.6798	2.6798
H16	4.2783	4.8316	4.3810	2.9962	2.1665	3.1250	3.0972	2.1623	1.0963	5.0888	5.9004	5.2323	3.0548	4.0931	2.6798		1.7548
H17	4.2783	4.8316	4.3810	2.9962	2.1665	3.1250	3.0972	2.1623	1.0963	5.0888	5.9004	5.2323	3.0548	4.0931	2.6798	1.7548

picture of Indene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.774	C1	C2	H11	119.572
C1	C4	C5	118.814	C1	C4	H13	120.201
C2	C1	C4	120.634	C2	C1	H10	119.632
C2	C3	C6	118.637	C2	C3	H12	120.511
C3	C2	H11	119.654	C3	C6	C5	120.513
C3	C6	C7	131.452	C4	C1	H10	119.734
C4	C5	C6	120.627	C4	C5	C9	130.544
C5	C4	H13	120.984	C5	C6	C7	108.035
C5	C9	C8	102.831	C5	C9	H16	112.095
C5	C9	H17	112.095	C6	C3	H12	120.853
C6	C5	C9	108.829	C6	C7	C8	109.593
C6	C7	H14	124.444	C7	C8	C9	110.711
C7	C8	H15	125.974	C8	C7	H14	125.963
C8	C9	H16	111.821	C8	C9	H17	111.821
C9	C8	H15	123.315	H16	C9	H17	106.321

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.050
2	C	-0.123
3	C	0.209
4	C	-0.186
5	C	-0.204
6	C	0.199
7	C	-0.634
8	C	0.164
9	C	-0.627
10	H	0.144
11	H	0.144
12	H	0.146
13	H	0.145
14	H	0.149
15	H	0.150
16	H	0.188
17	H	0.188

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

	x	y	z	Total
	0.439	0.622	0.000	0.762
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-48.155	0.611	0.000
y	0.611	-46.486	0.000
z	0.000	0.000	-57.285

Traceless
	x	y	z
x	3.730	0.611	0.000
y	0.611	6.234	0.000
z	0.000	0.000	-9.964

Polar
3z²-r²	-19.929
x²-y²	-1.669
xy	0.611
xz	0.000
yz	0.000

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

	x	y	z
x	19.274	1.713	0.000
y	1.713	16.434	0.000
z	0.000	0.000	8.545

<r²> (average value of r²) Å²

<r²>	292.048
(<r²>)^1/2	17.089

All results from a given calculation for C₉H₈ (Indene)

using model chemistry: B1B95/6-31+G**

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: B1B95/6-31+G**

States and conformations

All results from a given calculation for C₉H₈ (Indene)