CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at CCSD(T)/6-31G*

	hartrees
Energy at 0K	-384.666311
Energy at 298.15K	-384.673900
HF Energy	-383.278453
Nuclear repulsion energy	451.757190

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 CCSD(T)/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3227	3105
2	A₁	3201	3080
3	A₁	3173	3053
4	A₁	3145	3026
5	A₁	3133	3015
6	A₁	1646	1584
7	A₁	1598	1537
8	A₁	1506	1449
9	A₁	1454	1398
10	A₁	1313	1263
11	A₁	1259	1211
12	A₁	1092	1050
13	A₁	965	928
14	A₁	911	877
15	A₁	834	802
16	A₁	678	652
17	A₁	407	392
18	A₂	917	882
19	A₂	835	803
20	A₂	722	695
21	A₂	605	582
22	A₂	402	387
23	A₂	145	140
24	B₁	926	891
25	B₁	903	869
26	B₁	840	808
27	B₁	738	710
28	B₁	719	692
29	B₁	554	533
30	B₁	514	495
31	B₁	290	279
32	B₁	164	158
33	B₂	3217	3095
34	B₂	3164	3044
35	B₂	3134	3016
36	B₂	1658	1595
37	B₂	1550	1491
38	B₂	1505	1448
39	B₂	1442	1387
40	B₂	1340	1289
41	B₂	1334	1283
42	B₂	1238	1191
43	B₂	1185	1140
44	B₂	1073	1032
45	B₂	968	932
46	B₂	700	673
47	B₂	479	461
48	B₂	330	317

Unscaled Zero Point Vibrational Energy (zpe) 31565.5 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 30369.2 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 CCSD(T)/6-31G*

A	B	C
0.09411	0.04151	0.02880

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

Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.511
C2	0.000	2.716
C3	1.272	-1.916
C4	-1.272	-1.916
C5	1.603	-0.552
C6	-1.603	-0.552
C7	0.752	0.555
C8	-0.752	0.555
C9	1.154	1.906
C10	-1.154	1.906
H11	0.000	-3.604
H12	0.000	3.806
H13	2.117	-2.608
H14	-2.117	-2.608
H15	2.674	-0.322
H16	-2.674	-0.322
H17	2.185	2.255
H18	-2.185	2.255

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2272	1.4040	1.4040	2.5312	2.5312	3.1572	3.1572	4.5656	4.5656	1.0934	6.3166	2.1191	2.1191	3.4555	3.4555	5.2429	5.2429
C2	5.2272		4.8038	4.8038	3.6407	3.6407	2.2879	2.2879	1.4099	1.4099	6.3205	1.0894	5.7299	5.7299	4.0473	4.0473	2.2332	2.2332
C3	1.4040	4.8038		2.5436	1.4036	3.1823	2.5256	3.1944	3.8243	4.5273	2.1136	5.8615	1.0923	3.4586	2.1229	4.2555	4.2699	5.4174
C4	1.4040	4.8038	2.5436		3.1823	1.4036	3.1944	2.5256	4.5273	3.8243	2.1136	5.8615	3.4586	1.0923	4.2555	2.1229	5.4174	4.2699
C5	2.5312	3.6407	1.4036	3.1823		3.2069	1.3971	2.6029	2.4994	3.6944	3.4475	4.6436	2.1191	4.2506	1.0949	4.2834	2.8669	4.7153
C6	2.5312	3.6407	3.1823	1.4036	3.2069		2.6029	1.3971	3.6944	2.4994	3.4475	4.6436	4.2506	2.1191	4.2834	1.0949	4.7153	2.8669
C7	3.1572	2.2879	2.5256	3.1944	1.3971	2.6029		1.5040	1.4095	2.3363	4.2271	3.3361	3.4455	4.2708	2.1127	3.5364	2.2231	3.3934
C8	3.1572	2.2879	3.1944	2.5256	2.6029	1.3971	1.5040		2.3363	1.4095	4.2271	3.3361	4.2708	3.4455	3.5364	2.1127	3.3934	2.2231
C9	4.5656	1.4099	3.8243	4.5273	2.4994	3.6944	1.4095	2.3363		2.3081	5.6302	2.2224	4.6162	5.5750	2.6973	4.4293	1.0884	3.3573
C10	4.5656	1.4099	4.5273	3.8243	3.6944	2.4994	2.3363	1.4095	2.3081		5.6302	2.2224	5.5750	4.6162	4.4293	2.6973	3.3573	1.0884
H11	1.0934	6.3205	2.1136	2.1136	3.4475	3.4475	4.2271	4.2271	5.6302	5.6302		7.4100	2.3395	2.3395	4.2335	4.2335	6.2534	6.2534
H12	6.3166	1.0894	5.8615	5.8615	4.6436	4.6436	3.3361	3.3361	2.2224	2.2224	7.4100		6.7543	6.7543	4.9181	4.9181	2.6794	2.6794
H13	2.1191	5.7299	1.0923	3.4586	2.1191	4.2506	3.4455	4.2708	4.6162	5.5750	2.3395	6.7543		4.2337	2.3531	5.3082	4.8637	6.4929
H14	2.1191	5.7299	3.4586	1.0923	4.2506	2.1191	4.2708	3.4455	5.5750	4.6162	2.3395	6.7543	4.2337		5.3082	2.3531	6.4929	4.8637
H15	3.4555	4.0473	2.1229	4.2555	1.0949	4.2834	2.1127	3.5364	2.6973	4.4293	4.2335	4.9181	2.3531	5.3082		5.3476	2.6230	5.5000
H16	3.4555	4.0473	4.2555	2.1229	4.2834	1.0949	3.5364	2.1127	4.4293	2.6973	4.2335	4.9181	5.3082	2.3531	5.3476		5.5000	2.6230
H17	5.2429	2.2332	4.2699	5.4174	2.8669	4.7153	2.2231	3.3934	1.0884	3.3573	6.2534	2.6794	4.8637	6.4929	2.6230	5.5000		4.3701
H18	5.2429	2.2332	5.4174	4.2699	4.7153	2.8669	3.3934	2.2231	3.3573	1.0884	6.2534	2.6794	6.4929	4.8637	5.5000	2.6230	4.3701

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.730	C1	C3	H13	115.617
C1	C4	C6	128.730	C1	C4	H14	115.617
C2	C9	C7	108.486	C2	C9	H17	126.259
C2	C10	C8	108.486	C2	C10	H18	126.259
C3	C1	C4	129.873	C3	C1	H11	115.063
C3	C5	C7	128.786	C3	C5	H15	115.806
C4	C1	H11	115.063	C4	C6	C8	128.786
C4	C6	H16	115.806	C5	C3	H13	115.653
C5	C7	C8	127.548	C5	C7	C9	125.879
C6	C4	H14	115.653	C6	C8	C7	127.548
C6	C8	C10	125.879	C7	C5	H15	115.409
C7	C8	C10	106.573	C7	C9	H17	125.255
C8	C6	H16	115.409	C8	C7	C9	106.573
C8	C10	H18	125.255	C9	C2	C10	109.881
C9	C2	H12	125.060	C10	C2	H12	125.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CCSD(T)/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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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
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All results from a given calculation for C10H8 (Azulene)

using model chemistry: CCSD(T)/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)