CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-385.544810
Energy at 298.15K	-385.552736
HF Energy	-385.043257
Nuclear repulsion energy	453.748709

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 B2PLYP=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3243	17.51
2	A₁	3217	3217	7.39
3	A₁	3194	3194	33.74
4	A₁	3166	3166	7.50
5	A₁	3155	3155	0.28
6	A₁	1643	1643	51.81
7	A₁	1591	1591	6.11
8	A₁	1497	1497	16.55
9	A₁	1435	1435	86.06
10	A₁	1308	1308	0.48
11	A₁	1253	1253	0.54
12	A₁	1088	1088	6.68
13	A₁	964	964	2.06
14	A₁	918	918	2.41
15	A₁	837	837	4.90
16	A₁	680	680	0.95
17	A₁	411	411	1.25
18	A₂	950	950	0.00
19	A₂	853	853	0.00
20	A₂	755	755	0.00
21	A₂	670	670	0.00
22	A₂	420	420	0.00
23	A₂	156	156	0.00
24	B₁	951	951	2.00
25	B₁	945	945	2.92
26	B₁	891	891	1.50
27	B₁	757	757	137.82
28	B₁	730	730	0.04
29	B₁	588	588	0.13
30	B₁	552	552	6.99
31	B₁	308	308	10.65
32	B₁	169	169	2.26
33	B₂	3233	3233	17.73
34	B₂	3185	3185	41.66
35	B₂	3157	3157	16.84
36	B₂	1655	1655	1.86
37	B₂	1550	1550	10.12
38	B₂	1501	1501	8.38
39	B₂	1439	1439	0.24
40	B₂	1363	1363	0.00
41	B₂	1335	1335	3.62
42	B₂	1257	1257	9.68
43	B₂	1198	1198	0.45
44	B₂	1068	1068	0.31
45	B₂	1048	1048	14.74
46	B₂	756	756	0.37
47	B₂	499	499	1.90
48	B₂	336	336	0.82

Unscaled Zero Point Vibrational Energy (zpe) 31936.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 31936.7 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 B2PLYP=FULL/6-311G*

A	B	C
0.09507	0.04182	0.02905

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.501
C2	0.000	2.706
C3	1.265	-1.909
C4	-1.265	-1.909
C5	1.594	-0.551
C6	-1.594	-0.551
C7	0.749	0.553
C8	-0.749	0.553
C9	1.149	1.900
C10	-1.149	1.900
H11	0.000	-3.588
H12	0.000	3.789
H13	2.105	-2.597
H14	-2.105	-2.597
H15	2.659	-0.324
H16	-2.659	-0.324
H17	2.174	2.246
H18	-2.174	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		5.2073	1.3969	1.3969	2.5188	2.5188	3.1448	3.1448	4.5484	4.5484	1.0870	6.2904	2.1076	2.1076	3.4366	3.4366	5.2214	5.2214
C2	5.2073		4.7854	4.7854	3.6267	3.6267	2.2796	2.2796	1.4040	1.4040	6.2942	1.0832	5.7056	5.7056	4.0309	4.0309	2.2226	2.2226
C3	1.3969	4.7854		2.5304	1.3971	3.1656	2.5157	3.1811	3.8104	4.5095	2.1024	5.8371	1.0858	3.4401	2.1107	4.2321	4.2533	5.3939
C4	1.3969	4.7854	2.5304		3.1656	1.3971	3.1811	2.5157	4.5095	3.8104	2.1024	5.8371	3.4401	1.0858	4.2321	2.1107	5.3939	4.2533
C5	2.5188	3.6267	1.3971	3.1656		3.1889	1.3908	2.5907	2.4910	3.6790	3.4300	4.6241	2.1084	4.2277	1.0883	4.2592	2.8567	4.6934
C6	2.5188	3.6267	3.1656	1.3971	3.1889		2.5907	1.3908	3.6790	2.4910	3.4300	4.6241	4.2277	2.1084	4.2592	1.0883	4.6934	2.8567
C7	3.1448	2.2796	2.5157	3.1811	1.3908	2.5907		1.4981	1.4047	2.3274	4.2085	3.3217	3.4295	4.2509	2.1013	3.5188	2.2129	3.3782
C8	3.1448	2.2796	3.1811	2.5157	2.5907	1.3908	1.4981		2.3274	1.4047	4.2085	3.3217	4.2509	3.4295	3.5188	2.1013	3.3782	2.2129
C9	4.5484	1.4040	3.8104	4.5095	2.4910	3.6790	1.4047	2.3274		2.2985	5.6068	2.2117	4.5970	5.5508	2.6873	4.4095	1.0820	3.3417
C10	4.5484	1.4040	4.5095	3.8104	3.6790	2.4910	2.3274	1.4047	2.2985		5.6068	2.2117	5.5508	4.5970	4.4095	2.6873	3.3417	1.0820
H11	1.0870	6.2942	2.1024	2.1024	3.4300	3.4300	4.2085	4.2085	5.6068	5.6068		7.3774	2.3271	2.3271	4.2102	4.2102	6.2261	6.2261
H12	6.2904	1.0832	5.8371	5.8371	4.6241	4.6241	3.3217	3.3217	2.2117	2.2117	7.3774		6.7242	6.7242	4.8974	4.8974	2.6664	2.6664
H13	2.1076	5.7056	1.0858	3.4401	2.1084	4.2277	3.4295	4.2509	4.5970	5.5508	2.3271	6.7242		4.2108	2.3395	5.2786	4.8432	6.4629
H14	2.1076	5.7056	3.4401	1.0858	4.2277	2.1084	4.2509	3.4295	5.5508	4.5970	2.3271	6.7242	4.2108		5.2786	2.3395	6.4629	4.8432
H15	3.4366	4.0309	2.1107	4.2321	1.0883	4.2592	2.1013	3.5188	2.6873	4.4095	4.2102	4.8974	2.3395	5.2786		5.3174	2.6148	5.4737
H16	3.4366	4.0309	4.2321	2.1107	4.2592	1.0883	3.5188	2.1013	4.4095	2.6873	4.2102	4.8974	5.2786	2.3395	5.3174		5.4737	2.6148
H17	5.2214	2.2226	4.2533	5.3939	2.8567	4.6934	2.2129	3.3782	1.0820	3.3417	6.2261	2.6664	4.8432	6.4629	2.6148	5.4737		4.3488
H18	5.2214	2.2226	5.3939	4.2533	4.6934	2.8567	3.3782	2.2129	3.3417	1.0820	6.2261	2.6664	6.4629	4.8432	5.4737	2.6148	4.3488

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.712	C1	C3	H13	115.614
C1	C4	C6	128.712	C1	C4	H14	115.614
C2	C9	C7	108.506	C2	C9	H17	126.278
C2	C10	C8	108.506	C2	C10	H18	126.278
C3	C1	C4	129.838	C3	C1	H11	115.081
C3	C5	C7	128.936	C3	C5	H15	115.702
C4	C1	H11	115.081	C4	C6	C8	128.936
C4	C6	H16	115.702	C5	C3	H13	115.674
C5	C7	C8	127.434	C5	C7	C9	126.014
C6	C4	H14	115.674	C6	C8	C7	127.434
C6	C8	C10	126.014	C7	C5	H15	115.363
C7	C8	C10	106.552	C7	C9	H17	125.216
C8	C6	H16	115.363	C8	C7	C9	106.552
C8	C10	H18	125.216	C9	C2	C10	109.884
C9	C2	H12	125.058	C10	C2	H12	125.058

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)