CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-384.600820
Energy at 298.15K
HF Energy	-383.280090
Nuclear repulsion energy	453.113017

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3096	14.02
2	A₁	3223	3070	8.30
3	A₁	3197	3044	27.97
4	A₁	3168	3017	7.58
5	A₁	3157	3007	0.23
6	A₁	1685	1604	58.07
7	A₁	1625	1547	4.52
8	A₁	1529	1456	31.23
9	A₁	1474	1404	82.37
10	A₁	1333	1269	0.01
11	A₁	1276	1215	0.42
12	A₁	1107	1055	4.87
13	A₁	982	935	0.79
14	A₁	922	878	2.76
15	A₁	845	805	5.39
16	A₁	691	658	1.16
17	A₁	414	394	1.44
18	A₂	953	907	0.00
19	A₂	861	820	0.00
20	A₂	752	716	0.00
21	A₂	641	611	0.00
22	A₂	417	397	0.00
23	A₂	153	146	0.00
24	B₁	958	912	4.06
25	B₁	942	897	0.74
26	B₁	880	838	3.17
27	B₁	760	724	117.48
28	B₁	740	705	4.09
29	B₁	578	550	0.96
30	B₁	540	515	2.33
31	B₁	302	287	7.42
32	B₁	169	161	1.42
33	B₂	3241	3086	13.19
34	B₂	3188	3036	34.81
35	B₂	3159	3009	14.58
36	B₂	1687	1607	2.46
37	B₂	1570	1495	9.53
38	B₂	1524	1451	8.15
39	B₂	1457	1388	0.36
40	B₂	1355	1290	3.51
41	B₂	1335	1272	2.47
42	B₂	1243	1184	1.79
43	B₂	1180	1124	0.00
44	B₂	1088	1036	0.41
45	B₂	876	834	9.50
46	B₂	555	529	1.25
47	B₂	338	322	0.22
48	B₂	65i	62i	30.92

Unscaled Zero Point Vibrational Energy (zpe) 31627.4 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 30118.8 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 QCISD/6-31G*

A	B	C
0.09473	0.04175	0.02898

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

Geometric Data calculated at QCISD/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.503
C2	0.000	2.707
C3	1.268	-1.911
C4	-1.268	-1.911
C5	1.597	-0.551
C6	-1.597	-0.551
C7	0.749	0.554
C8	-0.749	0.554
C9	1.151	1.901
C10	-1.151	1.901
H11	0.000	-3.595
H12	0.000	3.795
H13	2.111	-2.601
H14	-2.111	-2.601
H15	2.666	-0.322
H16	-2.666	-0.322
H17	2.180	2.250
H18	-2.180	2.250

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2108	1.3994	1.3994	2.5224	2.5224	3.1484	3.1484	4.5527	4.5527	1.0916	6.2985	2.1134	2.1134	3.4447	3.4447	5.2291	5.2291
C2	5.2108		4.7887	4.7887	3.6292	3.6292	2.2796	2.2796	1.4050	1.4050	6.3024	1.0877	5.7130	5.7130	4.0353	4.0353	2.2274	2.2274
C3	1.3994	4.7887		2.5351	1.3986	3.1710	2.5189	3.1849	3.8137	4.5143	2.1081	5.8447	1.0903	3.4486	2.1164	4.2422	4.2591	5.4030
C4	1.3994	4.7887	2.5351		3.1710	1.3986	3.1849	2.5189	4.5143	3.8137	2.1081	5.8447	3.4486	1.0903	4.2422	2.1164	5.4030	4.2591
C5	2.5224	3.6292	1.3986	3.1710		3.1949	1.3936	2.5942	2.4931	3.6836	3.4374	4.6307	2.1133	4.2374	1.0928	4.2695	2.8610	4.7025
C6	2.5224	3.6292	3.1710	1.3986	3.1949		2.5942	1.3936	3.6836	2.4931	3.4374	4.6307	4.2374	2.1133	4.2695	1.0928	4.7025	2.8610
C7	3.1484	2.2796	2.5189	3.1849	1.3936	2.5942		1.4986	1.4055	2.3291	4.2166	3.3261	3.4371	4.2592	2.1075	3.5259	2.2182	3.3843
C8	3.1484	2.2796	3.1849	2.5189	2.5942	1.3936	1.4986		2.3291	1.4055	4.2166	3.3261	4.2592	3.4371	3.5259	2.1075	3.3843	2.2182
C9	4.5527	1.4050	3.8137	4.5143	2.4931	3.6836	1.4055	2.3291		2.3017	5.6156	2.2160	4.6039	5.5601	2.6905	4.4171	1.0864	3.3489
C10	4.5527	1.4050	4.5143	3.8137	3.6836	2.4931	2.3291	1.4055	2.3017		5.6156	2.2160	5.5601	4.6039	4.4171	2.6905	3.3489	1.0864
H11	1.0916	6.3024	2.1081	2.1081	3.4374	3.4374	4.2166	4.2166	5.6156	5.6156		7.3901	2.3333	2.3333	4.2214	4.2214	6.2380	6.2380
H12	6.2985	1.0877	5.8447	5.8447	4.6307	4.6307	3.3261	3.3261	2.2160	2.2160	7.3901		6.7357	6.7357	4.9048	4.9048	2.6721	2.6721
H13	2.1134	5.7130	1.0903	3.4486	2.1133	4.2374	3.4371	4.2592	4.6039	5.5601	2.3333	6.7357		4.2223	2.3459	5.2930	4.8515	6.4765
H14	2.1134	5.7130	3.4486	1.0903	4.2374	2.1133	4.2592	3.4371	5.5601	4.6039	2.3333	6.7357	4.2223		5.2930	2.3459	6.4765	4.8515
H15	3.4447	4.0353	2.1164	4.2422	1.0928	4.2695	2.1075	3.5259	2.6905	4.4171	4.2214	4.9048	2.3459	5.2930		5.3319	2.6172	5.4859
H16	3.4447	4.0353	4.2422	2.1164	4.2695	1.0928	3.5259	2.1075	4.4171	2.6905	4.2214	4.9048	5.2930	2.3459	5.3319		5.4859	2.6172
H17	5.2291	2.2274	4.2591	5.4030	2.8610	4.7025	2.2182	3.3843	1.0864	3.3489	6.2380	2.6721	4.8515	6.4765	2.6172	5.4859		4.3597
H18	5.2291	2.2274	5.4030	4.2591	4.7025	2.8610	3.3843	2.2182	3.3489	1.0864	6.2380	2.6721	6.4765	4.8515	5.4859	2.6172	4.3597

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.711	C1	C3	H13	115.619
C1	C4	C6	128.711	C1	C4	H14	115.619
C2	C9	C7	108.404	C2	C9	H17	126.294
C2	C10	C8	108.404	C2	C10	H18	126.294
C3	C1	C4	129.863	C3	C1	H11	115.068
C3	C5	C7	128.870	C3	C5	H15	115.760
C4	C1	H11	115.068	C4	C6	C8	128.870
C4	C6	H16	115.760	C5	C3	H13	115.670
C5	C7	C8	127.488	C5	C7	C9	125.911
C6	C4	H14	115.670	C6	C8	C7	127.488
C6	C8	C10	125.911	C7	C5	H15	115.370
C7	C8	C10	106.601	C7	C9	H17	125.301
C8	C6	H16	115.370	C8	C7	C9	106.601
C8	C10	H18	125.301	C9	C2	C10	109.990
C9	C2	H12	125.005	C10	C2	H12	125.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

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

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)