CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-385.532539
Energy at 298.15K	-385.524346
HF Energy	-383.282620
Nuclear repulsion energy	456.858817

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3415	3218	27.07
2	A₁	3387	3191	10.24
3	A₁	3370	3175	39.38
4	A₁	3343	3150	11.31
5	A₁	3330	3138	0.13
6	A₁	1786	1683	119.37
7	A₁	1728	1628	5.18
8	A₁	1628	1534	38.46
9	A₁	1560	1470	194.18
10	A₁	1408	1327	1.29
11	A₁	1346	1268	0.00
12	A₁	1173	1105	4.68
13	A₁	1034	974	1.33
14	A₁	983	927	4.91
15	A₁	890	839	11.30
16	A₁	730	688	0.80
17	A₁	440	415	2.60
18	A₂	1118	1054	0.00
19	A₂	971	915	0.00
20	A₂	883	832	0.00
21	A₂	777	732	0.00
22	A₂	469	442	0.00
23	A₂	178	168	0.00
24	B₁	1136	1070	0.24
25	B₁	1100	1037	5.89
26	B₁	1059	998	0.00
27	B₁	866	816	130.54
28	B₁	822	775	3.15
29	B₁	666	627	3.47
30	B₁	629	593	8.08
31	B₁	346	326	9.15
32	B₁	187	176	1.24
33	B₂	3404	3207	21.56
34	B₂	3361	3166	52.96
35	B₂	3336	3143	9.99
36	B₂	1793	1690	10.13
37	B₂	1656	1561	13.73
38	B₂	1620	1527	22.48
39	B₂	1549	1459	0.70
40	B₂	1432	1349	1.68
41	B₂	1409	1328	9.43
42	B₂	1326	1249	2.24
43	B₂	1241	1169	0.10
44	B₂	1152	1085	0.05
45	B₂	912	859	5.63
46	B₂	567	534	0.00
47	B₂	362	341	0.76
48	B₂	603i	568i	24.30

Unscaled Zero Point Vibrational Energy (zpe) 33638.9 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 31694.6 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=FULL/6-31G*

A	B	C
0.09492	0.04190	0.02907

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.501
C2	0.000	2.702
C3	1.264	-1.907
C4	-1.264	-1.907
C5	1.597	-0.549
C6	-1.597	-0.549
C7	0.751	0.553
C8	-0.751	0.553
C9	1.150	1.898
C10	-1.150	1.898
H11	0.000	-3.591
H12	0.000	3.788
H13	2.107	-2.596
H14	-2.107	-2.596
H15	2.664	-0.321
H16	-2.664	-0.321
H17	2.178	2.246
H18	-2.178	2.246

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2030	1.3971	1.3971	2.5214	2.5214	3.1450	3.1450	4.5468	4.5468	1.0899	6.2894	2.1091	2.1091	3.4424	3.4424	5.2223	5.2223
C2	5.2030		4.7789	4.7789	3.6222	3.6222	2.2761	2.2761	1.4029	1.4029	6.2928	1.0865	5.7016	5.7016	4.0293	4.0293	2.2249	2.2249
C3	1.3971	4.7789		2.5287	1.3972	3.1665	2.5129	3.1797	3.8064	4.5059	2.1060	5.8337	1.0887	3.4411	2.1151	4.2364	4.2515	5.3934
C4	1.3971	4.7789	2.5287		3.1665	1.3972	3.1797	2.5129	4.5059	3.8064	2.1060	5.8337	3.4411	1.0887	4.2364	2.1151	5.3934	4.2515
C5	2.5214	3.6222	1.3972	3.1665		3.1931	1.3898	2.5931	2.4879	3.6785	3.4350	4.6223	2.1093	4.2314	1.0918	4.2668	2.8548	4.6964
C6	2.5214	3.6222	3.1665	1.3972	3.1931		2.5931	1.3898	3.6785	2.4879	3.4350	4.6223	4.2314	2.1093	4.2668	1.0918	4.6964	2.8548
C7	3.1450	2.2761	2.5129	3.1797	1.3898	2.5931		1.5010	1.4028	2.3279	4.2114	3.3212	3.4289	4.2524	2.1038	3.5247	2.2138	3.3821
C8	3.1450	2.2761	3.1797	2.5129	2.5931	1.3898	1.5010		2.3279	1.4028	4.2114	3.3212	4.2524	3.4289	3.5247	2.1038	3.3821	2.2138
C9	4.5468	1.4029	3.8064	4.5059	2.4879	3.6785	1.4028	2.3279		2.2994	5.6080	2.2126	4.5949	5.5500	2.6865	4.4124	1.0851	3.3454
C10	4.5468	1.4029	4.5059	3.8064	3.6785	2.4879	2.3279	1.4028	2.2994		5.6080	2.2126	5.5500	4.5949	4.4124	2.6865	3.3454	1.0851
H11	1.0899	6.2928	2.1060	2.1060	3.4350	3.4350	4.2114	4.2114	5.6080	5.6080		7.3793	2.3300	2.3300	4.2178	4.2178	6.2295	6.2295
H12	6.2894	1.0865	5.8337	5.8337	4.6223	4.6223	3.3212	3.3212	2.2126	2.2126	7.3793		6.7232	6.7232	4.8974	4.8974	2.6688	2.6688
H13	2.1091	5.7016	1.0887	3.4411	2.1093	4.2314	3.4289	4.2524	4.5949	5.5500	2.3300	6.7232		4.2139	2.3423	5.2858	4.8422	6.4653
H14	2.1091	5.7016	3.4411	1.0887	4.2314	2.1093	4.2524	3.4289	5.5500	4.5949	2.3300	6.7232	4.2139		5.2858	2.3423	6.4653	4.8422
H15	3.4424	4.0293	2.1151	4.2364	1.0918	4.2668	2.1038	3.5247	2.6865	4.4124	4.2178	4.8974	2.3423	5.2858		5.3282	2.6123	5.4800
H16	3.4424	4.0293	4.2364	2.1151	4.2668	1.0918	3.5247	2.1038	4.4124	2.6865	4.2178	4.8974	5.2858	2.3423	5.3282		5.4800	2.6123
H17	5.2223	2.2249	4.2515	5.3934	2.8548	4.6964	2.2138	3.3821	1.0851	3.3454	6.2295	2.6688	4.8422	6.4653	2.6123	5.4800		4.3553
H18	5.2223	2.2249	5.3934	4.2515	4.6964	2.8548	3.3821	2.2138	3.3454	1.0851	6.2295	2.6688	6.4653	4.8422	5.4800	2.6123	4.3553

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.490	C1	C3	H13	115.624
C1	C4	C6	128.490	C1	C4	H14	115.624
C2	C9	C7	108.146	C2	C9	H17	126.523
C2	C10	C8	108.146	C2	C10	H18	126.523
C3	C1	C4	130.207	C3	C1	H11	114.897
C3	C5	C7	128.850	C3	C5	H15	115.779
C4	C1	H11	114.897	C4	C6	C8	128.850
C4	C6	H16	115.779	C5	C3	H13	115.886
C5	C7	C8	127.556	C5	C7	C9	125.747
C6	C4	H14	115.886	C6	C8	C7	127.556
C6	C8	C10	125.747	C7	C5	H15	115.370
C7	C8	C10	106.697	C7	C9	H17	125.330
C8	C6	H16	115.370	C8	C7	C9	106.697
C8	C10	H18	125.330	C9	C2	C10	110.314
C9	C2	H12	124.843	C10	C2	H12	124.843

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)