CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-385.456456
Energy at 298.15K	-385.464265
HF Energy	-385.456456
Nuclear repulsion energy	452.494757

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 PBEPBEultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3163	3127	7.25
2	A₁	3136	3101	5.60
3	A₁	3103	3068	17.69
4	A₁	3075	3040	6.00
5	A₁	3065	3030	0.29
6	A₁	1593	1575	50.45
7	A₁	1535	1518	7.08
8	A₁	1444	1427	17.32
9	A₁	1379	1363	69.02
10	A₁	1269	1254	1.16
11	A₁	1209	1195	0.75
12	A₁	1054	1042	8.43
13	A₁	942	931	3.04
14	A₁	890	880	1.79
15	A₁	810	801	4.60
16	A₁	667	659	0.93
17	A₁	402	397	1.09
18	A₂	939	928	0.00
19	A₂	837	827	0.00
20	A₂	758	749	0.00
21	A₂	688	680	0.00
22	A₂	409	404	0.00
23	A₂	153	152	0.00
24	B₁	943	932	0.53
25	B₁	925	915	4.69
26	B₁	897	887	0.16
27	B₁	749	740	114.57
28	B₁	710	702	4.59
29	B₁	579	573	0.01
30	B₁	543	537	9.19
31	B₁	304	301	9.39
32	B₁	163	161	2.11
33	B₂	3154	3118	9.59
34	B₂	3095	3060	26.02
35	B₂	3066	3031	13.91
36	B₂	1600	1582	2.99
37	B₂	1506	1489	7.36
38	B₂	1445	1428	6.40
39	B₂	1391	1375	0.61
40	B₂	1321	1306	0.00
41	B₂	1283	1269	3.78
42	B₂	1219	1205	9.17
43	B₂	1162	1149	0.04
44	B₂	1042	1030	1.12
45	B₂	1030	1018	9.44
46	B₂	742	734	0.02
47	B₂	490	484	1.61
48	B₂	329	325	0.75

Unscaled Zero Point Vibrational Energy (zpe) 31103.4 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 30748.8 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 PBEPBEultrafine/TZVP

A	B	C
0.09465	0.04159	0.02889

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.507
C2	0.000	2.714
C3	1.268	-1.914
C4	-1.268	-1.914
C5	1.597	-0.553
C6	-1.597	-0.553
C7	0.751	0.554
C8	-0.751	0.554
C9	1.152	1.905
C10	-1.152	1.905
H11	0.000	-3.602
H12	0.000	3.804
H13	2.114	-2.606
H14	-2.114	-2.606
H15	2.668	-0.322
H16	-2.668	-0.322
H17	2.184	2.253
H18	-2.184	2.253

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2211	1.3999	1.3999	2.5238	2.5238	3.1525	3.1525	4.5604	4.5604	1.0947	6.3110	2.1165	2.1165	3.4488	3.4488	5.2371	5.2371
C2	5.2211		4.7981	4.7981	3.6357	3.6357	2.2860	2.2860	1.4076	1.4076	6.3158	1.0899	5.7244	5.7244	4.0414	4.0414	2.2319	2.2319
C3	1.3999	4.7981		2.5357	1.4003	3.1714	2.5220	3.1885	3.8207	4.5212	2.1113	5.8564	1.0933	3.4521	2.1201	4.2456	4.2661	5.4105
C4	1.3999	4.7981	2.5357		3.1714	1.4003	3.1885	2.5220	4.5212	3.8207	2.1113	5.8564	3.4521	1.0933	4.2456	2.1201	5.4105	4.2661
C5	2.5238	3.6357	1.4003	3.1714		3.1932	1.3934	2.5952	2.4977	3.6873	3.4420	4.6397	2.1175	4.2410	1.0959	4.2708	2.8662	4.7076
C6	2.5238	3.6357	3.1714	1.4003	3.1932		2.5952	1.3934	3.6873	2.4977	3.4420	4.6397	4.2410	2.1175	4.2708	1.0959	4.7076	2.8662
C7	3.1525	2.2860	2.5220	3.1885	1.3934	2.5952		1.5012	1.4091	2.3334	4.2238	3.3347	3.4421	4.2656	2.1081	3.5291	2.2222	3.3903
C8	3.1525	2.2860	3.1885	2.5220	2.5952	1.3934	1.5012		2.3334	1.4091	4.2238	3.3347	4.2656	3.4421	3.5291	2.1081	3.3903	2.2222
C9	4.5604	1.4076	3.8207	4.5212	2.4977	3.6873	1.4091	2.3334		2.3043	5.6264	2.2207	4.6126	5.5695	2.6939	4.4218	1.0886	3.3539
C10	4.5604	1.4076	4.5212	3.8207	3.6873	2.4977	2.3334	1.4091	2.3043		5.6264	2.2207	5.5695	4.6126	4.4218	2.6939	3.3539	1.0886
H11	1.0947	6.3158	2.1113	2.1113	3.4420	3.4420	4.2238	4.2238	5.6264	5.6264		7.4057	2.3371	2.3371	4.2282	4.2282	6.2488	6.2488
H12	6.3110	1.0899	5.8564	5.8564	4.6397	4.6397	3.3347	3.3347	2.2207	2.2207	7.4057		6.7493	6.7493	4.9130	4.9130	2.6784	2.6784
H13	2.1165	5.7244	1.0933	3.4521	2.1175	4.2410	3.4421	4.2656	4.6126	5.5695	2.3371	6.7493		4.2284	2.3503	5.2997	4.8592	6.4869
H14	2.1165	5.7244	3.4521	1.0933	4.2410	2.1175	4.2656	3.4421	5.5695	4.6126	2.3371	6.7493	4.2284		5.2997	2.3503	6.4869	4.8592
H15	3.4488	4.0414	2.1201	4.2456	1.0959	4.2708	2.1081	3.5291	2.6939	4.4218	4.2282	4.9130	2.3503	5.2997		5.3359	2.6197	5.4925
H16	3.4488	4.0414	4.2456	2.1201	4.2708	1.0959	3.5291	2.1081	4.4218	2.6939	4.2282	4.9130	5.2997	2.3503	5.3359		5.4925	2.6197
H17	5.2371	2.2319	4.2661	5.4105	2.8662	4.7076	2.2222	3.3903	1.0886	3.3539	6.2488	2.6784	4.8592	6.4869	2.6197	5.4925		4.3675
H18	5.2371	2.2319	5.4105	4.2661	4.7076	2.8662	3.3903	2.2222	3.3539	1.0886	6.2488	2.6784	6.4869	4.8592	5.4925	2.6197	4.3675

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.664	C1	C3	H13	115.639
C1	C4	C6	128.664	C1	C4	H14	115.639
C2	C9	C7	108.504	C2	C9	H17	126.316
C2	C10	C8	108.504	C2	C10	H18	126.316
C3	C1	C4	129.830	C3	C1	H11	115.085
C3	C5	C7	129.037	C3	C5	H15	115.739
C4	C1	H11	115.085	C4	C6	C8	129.037
C4	C6	H16	115.739	C5	C3	H13	115.696
C5	C7	C8	127.384	C5	C7	C9	126.059
C6	C4	H14	115.696	C6	C8	C7	127.384
C6	C8	C10	126.059	C7	C5	H15	115.224
C7	C8	C10	106.557	C7	C9	H17	125.179
C8	C6	H16	115.224	C8	C7	C9	106.557
C8	C10	H18	125.179	C9	C2	C10	109.876
C9	C2	H12	125.062	C10	C2	H12	125.062

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.029
2	C	-0.101
3	C	-0.162
4	C	-0.162
5	C	-0.016
6	C	-0.016
7	C	-0.037
8	C	-0.037
9	C	-0.121
10	C	-0.121
11	H	0.109
12	H	0.094
13	H	0.108
14	H	0.108
15	H	0.103
16	H	0.103
17	H	0.089
18	H	0.089

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.956	0.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.351	0.000	0.000
y	0.000	-51.336	0.000
z	0.000	0.000	-52.132

Traceless
	x	y	z
x	-12.617	0.000	0.000
y	0.000	6.906	0.000
z	0.000	0.000	5.711

Polar
3z²-r²	11.422
x²-y²	-13.016
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.520	0.000	0.000
y	0.000	19.027	0.000
z	0.000	0.000	28.432

<r²> (average value of r²) Å²

<r²>	368.372
(<r²>)^1/2	19.193

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBEultrafine/TZVP

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: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)