CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-384.264081
Energy at 298.15K	-384.271993
HF Energy	-383.282538
Nuclear repulsion energy	456.944780

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3121	14.61
2	A₁	3351	3095	8.72
3	A₁	3331	3077	26.73
4	A₁	3302	3050	7.96
5	A₁	3292	3040	0.00
6	A₁	1770	1635	88.49
7	A₁	1701	1571	6.85
8	A₁	1600	1478	48.05
9	A₁	1537	1420	132.13
10	A₁	1391	1285	0.15
11	A₁	1327	1226	0.23
12	A₁	1155	1067	5.52
13	A₁	1025	947	1.00
14	A₁	961	887	3.95
15	A₁	879	812	8.75
16	A₁	722	667	0.84
17	A₁	431	398	2.06
18	A₂	1047	967	0.00
19	A₂	928	857	0.00
20	A₂	828	765	0.00
21	A₂	719	664	0.00
22	A₂	448	414	0.00
23	A₂	167	154	0.00
24	B₁	1051	971	0.89
25	B₁	1039	960	4.57
26	B₁	982	907	0.59
27	B₁	823	760	133.44
28	B₁	792	732	0.18
29	B₁	630	582	1.74
30	B₁	593	548	4.96
31	B₁	327	302	8.62
32	B₁	180	167	1.35
33	B₂	3369	3112	12.71
34	B₂	3322	3068	34.38
35	B₂	3295	3043	11.84
36	B₂	1768	1633	5.90
37	B₂	1641	1516	12.63
38	B₂	1590	1469	14.16
39	B₂	1521	1405	0.22
40	B₂	1408	1300	4.19
41	B₂	1390	1284	4.21
42	B₂	1300	1201	2.64
43	B₂	1229	1136	0.00
44	B₂	1134	1048	0.25
45	B₂	917	847	10.88
46	B₂	584	539	1.47
47	B₂	353	326	0.27
48	B₂	206	191	27.52

Unscaled Zero Point Vibrational Energy (zpe) 33366.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 30820.5 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 CID/6-31G*

A	B	C
0.09639	0.04243	0.02946

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

Geometric Data calculated at CID/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.482
C2	0.000	2.685
C3	1.257	-1.896
C4	-1.257	-1.896
C5	1.583	-0.548
C6	-1.583	-0.548
C7	0.742	0.551
C8	-0.742	0.551
C9	1.142	1.887
C10	-1.142	1.887
H11	0.000	-3.563
H12	0.000	3.762
H13	2.092	-2.580
H14	-2.092	-2.580
H15	2.641	-0.321
H16	-2.641	-0.321
H17	2.161	2.232
H18	-2.161	2.232

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1671	1.3876	1.3876	2.4996	2.4996	3.1228	3.1228	4.5160	4.5160	1.0807	6.2444	2.0946	2.0946	3.4124	3.4124	5.1862	5.1862
C2	5.1671		4.7498	4.7498	3.5994	3.5994	2.2593	2.2593	1.3927	1.3927	6.2478	1.0773	5.6650	5.6650	4.0008	4.0008	2.2075	2.2075
C3	1.3876	4.7498		2.5149	1.3865	3.1440	2.5001	3.1599	3.7844	4.4793	2.0884	5.7957	1.0794	3.4189	2.0959	4.2041	4.2256	5.3594
C4	1.3876	4.7498	2.5149		3.1440	1.3865	3.1599	2.5001	4.4793	3.7844	2.0884	5.7957	3.4189	1.0794	4.2041	2.0959	5.3594	4.2256
C5	2.4996	3.5994	1.3865	3.1440		3.1660	1.3834	2.5720	2.4746	3.6541	3.4055	4.5915	2.0947	4.1996	1.0816	4.2297	2.8396	4.6631
C6	2.4996	3.5994	3.1440	1.3865	3.1660		2.5720	1.3834	3.6541	2.4746	3.4055	4.5915	4.1996	2.0947	4.2297	1.0816	4.6631	2.8396
C7	3.1228	2.2593	2.5001	3.1599	1.3834	2.5720		1.4849	1.3945	2.3098	4.1804	3.2959	3.4093	4.2233	2.0888	3.4935	2.1997	3.3549
C8	3.1228	2.2593	3.1599	2.5001	2.5720	1.3834	1.4849		2.3098	1.3945	4.1804	3.2959	4.2233	3.4093	3.4935	2.0888	3.3549	2.1997
C9	4.5160	1.3927	3.7844	4.4793	2.4746	3.6541	1.3945	2.3098		2.2833	5.5684	2.1953	4.5668	5.5145	2.6686	4.3795	1.0759	3.3203
C10	4.5160	1.3927	4.4793	3.7844	3.6541	2.4746	2.3098	1.3945	2.2833		5.5684	2.1953	5.5145	4.5668	4.3795	2.6686	3.3203	1.0759
H11	1.0807	6.2478	2.0884	2.0884	3.4055	3.4055	4.1804	4.1804	5.5684	5.5684		7.3251	2.3119	2.3119	4.1814	4.1814	6.1851	6.1851
H12	6.2444	1.0773	5.7957	5.7957	4.5915	4.5915	3.2959	3.2959	2.1953	2.1953	7.3251		6.6780	6.6780	4.8624	4.8624	2.6473	2.6473
H13	2.0946	5.6650	1.0794	3.4189	2.0947	4.1996	3.4093	4.2233	4.5668	5.5145	2.3119	6.6780		4.1846	2.3244	5.2443	4.8126	6.4221
H14	2.0946	5.6650	3.4189	1.0794	4.1996	2.0947	4.2233	3.4093	5.5145	4.5668	2.3119	6.6780	4.1846		5.2443	2.3244	6.4221	4.8126
H15	3.4124	4.0008	2.0959	4.2041	1.0816	4.2297	2.0888	3.4935	2.6686	4.3795	4.1814	4.8624	2.3244	5.2443		5.2812	2.5980	5.4379
H16	3.4124	4.0008	4.2041	2.0959	4.2297	1.0816	3.4935	2.0888	4.3795	2.6686	4.1814	4.8624	5.2443	2.3244	5.2812		5.4379	2.5980
H17	5.1862	2.2075	4.2256	5.3594	2.8396	4.6631	2.1997	3.3549	1.0759	3.3203	6.1851	2.6473	4.8126	6.4221	2.5980	5.4379		4.3213
H18	5.1862	2.2075	5.3594	4.2256	4.6631	2.8396	3.3549	2.1997	3.3203	1.0759	6.1851	2.6473	6.4221	4.8126	5.4379	2.5980	4.3213

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.595	C1	C3	H13	115.654
C1	C4	C6	128.595	C1	C4	H14	115.654
C2	C9	C7	108.308	C2	C9	H17	126.334
C2	C10	C8	108.308	C2	C10	H18	126.334
C3	C1	C4	129.972	C3	C1	H11	115.014
C3	C5	C7	129.002	C3	C5	H15	115.694
C4	C1	H11	115.014	C4	C6	C8	129.002
C4	C6	H16	115.694	C5	C3	H13	115.750
C5	C7	C8	127.417	C5	C7	C9	125.948
C6	C4	H14	115.750	C6	C8	C7	127.417
C6	C8	C10	125.948	C7	C5	H15	115.304
C7	C8	C10	106.636	C7	C9	H17	125.358
C8	C6	H16	115.304	C8	C7	C9	106.636
C8	C10	H18	125.358	C9	C2	C10	110.112
C9	C2	H12	124.944	C10	C2	H12	124.944

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)