CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁
1	2	no	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-384.764166
Energy at 298.15K
HF Energy	-383.392322
Nuclear repulsion energy	454.250860

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3098	5.79
2	A₁	3241	3072	5.85
3	A₁	3216	3048	21.19
4	A₁	3187	3021	3.90
5	A₁	3172	3007	0.39
6	A₁	1646	1560	24.47
7	A₁	1586	1503	4.06
8	A₁	1493	1415	18.58
9	A₁	1434	1359	74.68
10	A₁	1309	1241	0.65
11	A₁	1250	1185	1.64
12	A₁	1089	1032	4.88
13	A₁	964	914	1.75
14	A₁	917	869	3.75
15	A₁	842	798	5.55
16	A₁	680	644	1.19
17	A₁	410	389	1.29
18	A₂	711	674	0.00
19	A₂	625	593	0.00
20	A₂	489	463	0.00
21	A₂	34	32	0.00
22	A₂	395i	374i	0.00
23	A₂	1230i	1166i	0.00
24	B₁	721	683	3.31
25	B₁	697	661	22.97
26	B₁	666	631	3.30
27	B₁	618	586	1.55
28	B₁	578	548	107.03
29	B₁	125	119	2.23
30	B₁	175i	166i	4.41
31	B₁	589i	558i	17.60
32	B₁	1442i	1367i	1.27
33	B₂	3260	3090	7.86
34	B₂	3208	3040	22.96
35	B₂	3173	3007	14.77
36	B₂	1723	1633	14.08
37	B₂	1635	1549	5.66
38	B₂	1506	1428	1.04
39	B₂	1483	1406	4.75
40	B₂	1422	1348	3.66
41	B₂	1329	1260	5.54
42	B₂	1282	1215	9.64
43	B₂	1207	1144	0.17
44	B₂	1102	1044	11.05
45	B₂	1066	1011	1.08
46	B₂	776	736	0.03
47	B₂	500	474	2.18
48	B₂	331	314	0.94

Unscaled Zero Point Vibrational Energy (zpe) 28066.2 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 26604.0 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 MP2/TZVP

A	B	C
0.09505	0.04200	0.02913

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

Geometric Data calculated at MP2/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.499
C2	0.000	2.702
C3	1.264	-1.906
C4	-1.264	-1.906
C5	1.597	-0.550
C6	-1.597	-0.550
C7	0.750	0.551
C8	-0.750	0.551
C9	1.150	1.898
C10	-1.150	1.898
H11	0.000	-3.586
H12	0.000	3.785
H13	2.102	-2.595
H14	-2.102	-2.595
H15	2.661	-0.319
H16	-2.661	-0.319
H17	2.175	2.243
H18	-2.175	2.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2013	1.3962	1.3962	2.5197	2.5197	3.1409	3.1409	4.5445	4.5445	1.0867	6.2843	2.1044	2.1044	3.4395	3.4395	5.2164	5.2164
C2	5.2013		4.7787	4.7787	3.6232	3.6232	2.2780	2.2780	1.4035	1.4035	6.2880	1.0830	5.6995	5.6995	4.0260	4.0260	2.2228	2.2228
C3	1.3962	4.7787		2.5282	1.3964	3.1662	2.5107	3.1770	3.8056	4.5052	2.1021	5.8302	1.0850	3.4361	2.1139	4.2335	4.2474	5.3886
C4	1.3962	4.7787	2.5282		3.1662	1.3964	3.1770	2.5107	4.5052	3.8056	2.1021	5.8302	3.4361	1.0850	4.2335	2.1139	5.3886	4.2474
C5	2.5197	3.6232	1.3964	3.1662		3.1939	1.3895	2.5921	2.4882	3.6792	3.4301	4.6201	2.1068	4.2270	1.0885	4.2639	2.8516	4.6929
C6	2.5197	3.6232	3.1662	1.3964	3.1939		2.5921	1.3895	3.6792	2.4882	3.4301	4.6201	4.2270	2.1068	4.2639	1.0885	4.6929	2.8516
C7	3.1409	2.2780	2.5107	3.1770	1.3895	2.5921		1.4991	1.4047	2.3283	4.2043	3.3198	3.4249	4.2465	2.1000	3.5196	2.2116	3.3781
C8	3.1409	2.2780	3.1770	2.5107	2.5921	1.3895	1.4991		2.3283	1.4047	4.2043	3.3198	4.2465	3.4249	3.5196	2.1000	3.3781	2.2116
C9	4.5445	1.4035	3.8056	4.5052	2.4882	3.6792	1.4047	2.3283		2.2998	5.6027	2.2103	4.5928	5.5465	2.6828	4.4086	1.0812	3.3424
C10	4.5445	1.4035	4.5052	3.8056	3.6792	2.4882	2.3283	1.4047	2.2998		5.6027	2.2103	5.5465	4.5928	4.4086	2.6828	3.3424	1.0812
H11	1.0867	6.2880	2.1021	2.1021	3.4301	3.4301	4.2043	4.2043	5.6027	5.6027		7.3710	2.3238	2.3238	4.2129	4.2129	6.2207	6.2207
H12	6.2843	1.0830	5.8302	5.8302	4.6201	4.6201	3.3198	3.3198	2.2103	2.2103	7.3710		6.7180	6.7180	4.8915	4.8915	2.6664	2.6664
H13	2.1044	5.6995	1.0850	3.4361	2.1068	4.2270	3.4249	4.2465	4.5928	5.5465	2.3238	6.7180		4.2044	2.3436	5.2788	4.8383	6.4572
H14	2.1044	5.6995	3.4361	1.0850	4.2270	2.1068	4.2465	3.4249	5.5465	4.5928	2.3238	6.7180	4.2044		5.2788	2.3436	6.4572	4.8383
H15	3.4395	4.0260	2.1139	4.2335	1.0885	4.2639	2.1000	3.5196	2.6828	4.4086	4.2129	4.8915	2.3436	5.2788		5.3214	2.6074	5.4720
H16	3.4395	4.0260	4.2335	2.1139	4.2639	1.0885	3.5196	2.1000	4.4086	2.6828	4.2129	4.8915	5.2788	2.3436	5.3214		5.4720	2.6074
H17	5.2164	2.2228	4.2474	5.3886	2.8516	4.6929	2.2116	3.3781	1.0812	3.3424	6.2207	2.6664	4.8383	6.4572	2.6074	5.4720		4.3494
H18	5.2164	2.2228	5.3886	4.2474	4.6929	2.8516	3.3781	2.2116	3.3424	1.0812	6.2207	2.6664	6.4572	4.8383	5.4720	2.6074	4.3494

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.913	C1	C3	H13	115.447
C1	C4	C6	128.913	C1	C4	H14	115.447
C2	C9	C7	108.423	C2	C9	H17	126.423
C2	C10	C8	108.423	C2	C10	H18	126.423
C3	C1	C4	129.753	C3	C1	H11	115.123
C3	C5	C7	128.631	C3	C5	H15	116.029
C4	C1	H11	115.123	C4	C6	C8	128.631
C4	C6	H16	116.029	C5	C3	H13	115.640
C5	C7	C8	127.579	C5	C7	C9	125.862
C6	C4	H14	115.640	C6	C8	C7	127.579
C6	C8	C10	125.862	C7	C5	H15	115.340
C7	C8	C10	106.559	C7	C9	H17	125.155
C8	C6	H16	115.340	C8	C7	C9	106.559
C8	C10	H18	125.155	C9	C2	C10	110.037
C9	C2	H12	124.981	C10	C2	H12	124.981

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-384.764167
Energy at 298.15K
HF Energy	-383.392307
Nuclear repulsion energy	454.220886

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3097	6.01
2	A'	3259	3089	7.97
3	A'	3241	3072	5.57
4	A'	3216	3048	21.63
5	A'	3207	3040	23.30
6	A'	3188	3022	3.35
7	A'	3173	3008	13.85
8	A'	3172	3007	1.09
9	A'	1724	1634	14.10
10	A'	1645	1560	23.94
11	A'	1634	1549	5.66
12	A'	1586	1503	4.37
13	A'	1507	1428	0.92
14	A'	1494	1416	18.68
15	A'	1484	1406	4.85
16	A'	1432	1358	74.04
17	A'	1422	1348	3.69
18	A'	1329	1260	5.49
19	A'	1309	1241	0.66
20	A'	1282	1215	9.63
21	A'	1250	1185	1.70
22	A'	1207	1144	0.18
23	A'	1102	1045	11.02
24	A'	1090	1033	4.91
25	A'	1066	1011	1.03
26	A'	964	914	1.76
27	A'	917	869	3.71
28	A'	841	797	5.58
29	A'	776	736	0.02
30	A'	679	644	1.24
31	A'	500	474	2.18
32	A'	410	389	1.29
33	A'	331	314	0.95
34	A"	721	683	3.15
35	A"	711	674	0.00
36	A"	697	660	22.96
37	A"	665	630	3.48
38	A"	625	593	0.00
39	A"	618	586	1.61
40	A"	578	548	107.07
41	A"	489	464	0.00
42	A"	125	119	2.23
43	A"	32	30	0.00
44	A"	175i	166i	4.39
45	A"	394i	373i	0.00
46	A"	589i	558i	17.43
47	A"	1229i	1165i	0.00
48	A"	1441i	1365i	1.27

Unscaled Zero Point Vibrational Energy (zpe) 28068.2 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 26605.8 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 MP2/TZVP

A	B	C
0.09505	0.04199	0.02912

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

Geometric Data calculated at MP2/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.150	-1.307
C2	-2.192	1.619
C3	2.332	-0.095
C4	0.797	-2.127
C5	1.231	1.038
C6	-0.367	-1.739
C7	0.000	0.881
C8	-0.933	-0.284
C9	-1.051	2.082
C10	-2.130	0.033
H11	3.002	-1.973
H12	-3.132	2.149
H13	3.334	0.316
H14	1.000	-3.188
H15	1.665	2.030
H16	-1.171	-2.458
H17	-0.712	3.101
H18	-3.016	-0.579

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2360	1.2251	1.5823	2.5185	2.5538	3.0672	3.2481	4.6613	4.4847	1.0815	6.3118	2.0090	2.2047	3.3719	3.5154	5.2553	5.2170
C2	5.2360		4.8381	4.7925	3.4726	3.8219	2.3132	2.2816	1.2316	1.5873	6.3153	1.0786	5.6782	5.7703	3.8792	4.2030	2.0951	2.3471
C3	1.2251	4.8381		2.5465	1.5799	3.1600	2.5280	3.2700	4.0228	4.4637	1.9937	5.9066	1.0835	3.3672	2.2275	4.2258	4.4135	5.3698
C4	1.5823	4.7925	2.5465		3.1950	1.2269	3.1115	2.5279	4.5965	3.6375	2.2105	5.8068	3.5224	1.0801	4.2468	1.9960	5.4414	4.1152
C5	2.5185	3.4726	1.5799	3.1950		3.2043	1.2415	2.5358	2.5095	3.5084	3.4932	4.5022	2.2236	4.2324	1.0825	4.2425	2.8338	4.5448
C6	2.5538	3.8219	3.1600	1.2269	3.2043		2.6451	1.5615	3.8813	2.4994	3.3772	4.7707	4.2335	1.9921	4.2819	1.0791	4.8523	2.8919
C7	3.0672	2.3132	2.5280	3.1115	1.2415	2.6451		1.4916	1.5959	2.2924	4.1419	3.3787	3.3819	4.1896	2.0233	3.5384	2.3317	3.3505
C8	3.2481	2.2816	3.2700	2.5279	2.5358	1.5615	1.4916		2.3681	1.2383	4.2821	3.2791	4.3090	3.4887	3.4786	2.1878	3.3918	2.1041
C9	4.6613	1.2316	4.0228	4.5965	2.5095	3.8813	1.5959	2.3681		2.3156	5.7329	2.0817	4.7274	5.6546	2.7165	4.5415	1.0745	3.3075
C10	4.4847	1.5873	4.4637	3.6375	3.5084	2.4994	2.2924	1.2383	2.3156		5.5100	2.3414	5.4716	4.4911	4.2885	2.6691	3.3803	1.0767
H11	1.0815	6.3153	1.9937	2.2105	3.4932	3.3772	4.1419	4.2821	5.7329	5.5100		7.3900	2.3129	2.3418	4.2203	4.2016	6.2878	6.1774
H12	6.3118	1.0786	5.9066	5.8068	4.5022	4.7707	3.3787	3.2791	2.0817	2.3414	7.3900		6.7208	6.7493	4.7982	5.0070	2.6006	2.7304
H13	2.0090	5.6782	1.0835	3.5224	2.2236	4.2335	3.3819	4.3090	4.7274	5.4716	2.3129	6.7208		4.2102	2.3926	5.2914	4.9118	6.4131
H14	2.2047	5.7703	3.3672	1.0801	4.2324	1.9921	4.1896	3.4887	5.6546	4.4911	2.3418	6.7493	4.2102		5.2601	2.2908	6.5177	4.7891
H15	3.3719	3.8792	2.2275	4.2468	1.0825	4.2819	2.0233	3.4786	2.7165	4.2885	4.2203	4.7982	2.3926	5.2601		5.3095	2.6068	5.3590
H16	3.5154	4.2030	4.2258	1.9960	4.2425	1.0791	3.5384	2.1878	4.5415	2.6691	4.2016	5.0070	5.2914	2.2908	5.3095		5.5784	2.6334
H17	5.2553	2.0951	4.4135	5.4414	2.8338	4.8523	2.3317	3.3918	1.0745	3.3803	6.2878	2.6006	4.9118	6.5177	2.6068	5.5784		4.3420
H18	5.2170	2.3471	5.3698	4.1152	4.5448	2.8919	3.3505	2.1041	3.3075	1.0767	6.1774	2.7304	6.4131	4.7891	5.3590	2.6334	4.3420

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	127.304	C1	C3	H13	120.847
C1	C4	C6	130.332	C1	C4	H14	110.382
C2	C9	C7	109.118	C2	C9	H17	130.484
C2	C10	C8	107.051	C2	C10	H18	122.365
C3	C1	C4	129.764	C3	C1	H11	119.480
C3	C5	C7	126.863	C3	C5	H15	112.224
C4	C1	H11	110.756	C4	C6	C8	129.683
C4	C6	H16	119.753	C5	C3	H13	111.849
C5	C7	C8	135.992	C5	C7	C9	123.894
C6	C4	H14	119.286	C6	C8	C7	120.060
C6	C8	C10	126.039	C7	C5	H15	120.912
C7	C8	C10	113.900	C7	C9	H17	120.398
C8	C6	H16	110.563	C8	C7	C9	100.114
C8	C10	H18	130.583	C9	C2	C10	109.816
C9	C2	H12	128.491	C10	C2	H12	121.693

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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 C10H8 (Azulene)

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)