CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/3-21G

	hartrees
Energy at 0K	-382.128896
Energy at 298.15K	-382.136611
HF Energy	-381.127673
Nuclear repulsion energy	448.504372

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 MP4=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3197	3130
2	A₁	3169	3102
3	A₁	3125	3059
4	A₁	3092	3026
5	A₁	3075	3010
6	A₁	1568	1535
7	A₁	1562	1529
8	A₁	1468	1437
9	A₁	1401	1372
10	A₁	1273	1246
11	A₁	1247	1221
12	A₁	1064	1042
13	A₁	941	921
14	A₁	933	914
15	A₁	838	820
16	A₁	641	627
17	A₁	414	405
18	A₂	938	918
19	A₂	840	822
20	A₂	728	713
21	A₂	629	615
22	A₂	409	400
23	A₂	144	141
24	B₁	951	931
25	B₁	924	905
26	B₁	849	831
27	B₁	742	726
28	B₁	711	696
29	B₁	587	575
30	B₁	549	537
31	B₁	288	282
32	B₁	163	160
33	B₂	3182	3115
34	B₂	3115	3049
35	B₂	3075	3010
36	B₂	1600	1566
37	B₂	1509	1477
38	B₂	1472	1440
39	B₂	1420	1390
40	B₂	1360	1332
41	B₂	1343	1315
42	B₂	1239	1213
43	B₂	1166	1141
44	B₂	1061	1038
45	B₂	942	922
46	B₂	699	685
47	B₂	489	479
48	B₂	338	331

Unscaled Zero Point Vibrational Energy (zpe) 31235.7 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 30573.5 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 MP4=FULL/3-21G

A	B	C
0.09250	0.04095	0.02839

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

Geometric Data calculated at MP4=FULL/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.525
C2	0.000	2.739
C3	1.278	-1.928
C4	-1.278	-1.928
C5	1.618	-0.558
C6	-1.618	-0.558
C7	0.768	0.555
C8	-0.768	0.555
C9	1.166	1.921
C10	-1.166	1.921
H11	0.000	-3.620
H12	0.000	3.827
H13	2.123	-2.623
H14	-2.123	-2.623
H15	2.692	-0.333
H16	-2.692	-0.333
H17	2.195	2.273
H18	-2.195	2.273

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2641	1.4110	1.4110	2.5470	2.5470	3.1744	3.1744	4.5961	4.5961	1.0950	6.3524	2.1250	2.1250	3.4715	3.4715	5.2765	5.2765
C2	5.2641		4.8389	4.8389	3.6730	3.6730	2.3152	2.3152	1.4243	1.4243	6.3591	1.0883	5.7670	5.7670	4.0848	4.0848	2.2439	2.2439
C3	1.4110	4.8389		2.5567	1.4112	3.2041	2.5348	3.2176	3.8503	4.5591	2.1207	5.8955	1.0937	3.4714	2.1312	4.2787	4.2999	5.4510
C4	1.4110	4.8389	2.5567		3.2041	1.4112	3.2176	2.5348	4.5591	3.8503	2.1207	5.8955	3.4714	1.0937	4.2787	2.1312	5.4510	4.2999
C5	2.5470	3.6730	1.4112	3.2041		3.2365	1.4008	2.6332	2.5200	3.7277	3.4631	4.6747	2.1255	4.2730	1.0971	4.3162	2.8896	4.7495
C6	2.5470	3.6730	3.2041	1.4112	3.2365		2.6332	1.4008	3.7277	2.5200	3.4631	4.6747	4.2730	2.1255	4.3162	1.0971	4.7495	2.8896
C7	3.1744	2.3152	2.5348	3.2176	1.4008	2.6332		1.5361	1.4224	2.3674	4.2451	3.3613	3.4547	4.2961	2.1191	3.5723	2.2334	3.4252
C8	3.1744	2.3152	3.2176	2.5348	2.6332	1.4008	1.5361		2.3674	1.4224	4.2451	3.3613	4.2961	3.4547	3.5723	2.1191	3.4252	2.2334
C9	4.5961	1.4243	3.8503	4.5591	2.5200	3.7277	1.4224	2.3674		2.3314	5.6621	2.2348	4.6434	5.6089	2.7221	4.4679	1.0879	3.3791
C10	4.5961	1.4243	4.5591	3.8503	3.7277	2.5200	2.3674	1.4224	2.3314		5.6621	2.2348	5.6089	4.6434	4.4679	2.7221	3.3791	1.0879
H11	1.0950	6.3591	2.1207	2.1207	3.4631	3.4631	4.2451	4.2451	5.6621	5.6621		7.4474	2.3452	2.3452	4.2486	4.2486	6.2887	6.2887
H12	6.3524	1.0883	5.8955	5.8955	4.6747	4.6747	3.3613	3.3613	2.2348	2.2348	7.4474		6.7907	6.7907	4.9555	4.9555	2.6895	2.6895
H13	2.1250	5.7670	1.0937	3.4714	2.1255	4.2730	3.4547	4.2961	4.6434	5.6089	2.3452	6.7907		4.2455	2.3596	5.3316	4.8967	6.5280
H14	2.1250	5.7670	3.4714	1.0937	4.2730	2.1255	4.2961	3.4547	5.6089	4.6434	2.3452	6.7907	4.2455		5.3316	2.3596	6.5280	4.8967
H15	3.4715	4.0848	2.1312	4.2787	1.0971	4.3162	2.1191	3.5723	2.7221	4.4679	4.2486	4.9555	2.3596	5.3316		5.3841	2.6533	5.5386
H16	3.4715	4.0848	4.2787	2.1312	4.3162	1.0971	3.5723	2.1191	4.4679	2.7221	4.2486	4.9555	5.3316	2.3596	5.3841		5.5386	2.6533
H17	5.2765	2.2439	4.2999	5.4510	2.8896	4.7495	2.2334	3.4252	1.0879	3.3791	6.2887	2.6895	4.8967	6.5280	2.6533	5.5386		4.3900
H18	5.2765	2.2439	5.4510	4.2999	4.7495	2.8896	3.4252	2.2334	3.3791	1.0879	6.2887	2.6895	6.5280	4.8967	5.5386	2.6533	4.3900

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.975	C1	C3	H13	115.501
C1	C4	C6	128.975	C1	C4	H14	115.501
C2	C9	C7	108.836	C2	C9	H17	126.027
C2	C10	C8	108.836	C2	C10	H18	126.027
C3	C1	C4	129.923	C3	C1	H11	115.039
C3	C5	C7	128.695	C3	C5	H15	115.777
C4	C1	H11	115.039	C4	C6	C8	128.695
C4	C6	H16	115.777	C5	C3	H13	115.524
C5	C7	C8	127.369	C5	C7	C9	126.397
C6	C4	H14	115.524	C6	C8	C7	127.369
C6	C8	C10	126.397	C7	C5	H15	115.528
C7	C8	C10	106.234	C7	C9	H17	125.137
C8	C6	H16	115.528	C8	C7	C9	106.234
C8	C10	H18	125.137	C9	C2	C10	109.861
C9	C2	H12	125.070	C10	C2	H12	125.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP4=FULL/3-21G

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 C10H8 (Azulene)

using model chemistry: MP4=FULL/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)