CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G*

	hartrees
Energy at 0K	-383.248174
Energy at 298.15K	-383.256353
HF Energy	-383.248174
Nuclear repulsion energy	453.887296

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 PBE1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3287	3155	8.54
2	A₁	3258	3127	3.23
3	A₁	3207	3078	14.75
4	A₁	3175	3047	5.26
5	A₁	3166	3039	0.00
6	A₁	1660	1593	57.93
7	A₁	1605	1541	8.45
8	A₁	1505	1445	5.35
9	A₁	1444	1386	100.78
10	A₁	1320	1267	0.73
11	A₁	1281	1230	4.06
12	A₁	1101	1057	6.03
13	A₁	976	936	1.74
14	A₁	944	906	1.52
15	A₁	856	822	7.20
16	A₁	683	656	1.72
17	A₁	421	404	1.35
18	A₂	1019	978	0.00
19	A₂	894	858	0.00
20	A₂	820	787	0.00
21	A₂	716	687	0.00
22	A₂	434	417	0.00
23	A₂	160	153	0.00
24	B₁	1044	1002	0.00
25	B₁	994	954	11.09
26	B₁	969	930	0.19
27	B₁	802	769	155.51
28	B₁	751	721	6.68
29	B₁	633	607	3.81
30	B₁	588	564	12.52
31	B₁	314	301	14.95
32	B₁	170	163	2.47
33	B₂	3273	3141	4.91
34	B₂	3198	3069	19.29
35	B₂	3168	3041	7.93
36	B₂	1664	1598	1.44
37	B₂	1544	1482	15.15
38	B₂	1528	1467	9.05
39	B₂	1455	1396	0.01
40	B₂	1377	1322	3.54
41	B₂	1366	1311	0.08
42	B₂	1269	1218	6.18
43	B₂	1209	1161	0.26
44	B₂	1089	1045	1.43
45	B₂	1042	1000	14.59
46	B₂	761	730	0.66
47	B₂	513	493	2.16
48	B₂	342	328	0.83

Unscaled Zero Point Vibrational Energy (zpe) 32495.5 cm^-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 31189.2 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 PBE1PBE/3-21G*

A	B	C
0.09498	0.04191	0.02908

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

Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.495
C2	0.000	2.707
C3	1.263	-1.906
C4	-1.263	-1.906
C5	1.595	-0.552
C6	-1.595	-0.552
C7	0.752	0.549
C8	-0.752	0.549
C9	1.152	1.899
C10	-1.152	1.899
H11	0.000	-3.584
H12	0.000	3.788
H13	2.103	-2.596
H14	-2.103	-2.596
H15	2.660	-0.324
H16	-2.660	-0.324
H17	2.175	2.245
H18	-2.175	2.245

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2015	1.3940	1.3940	2.5136	2.5136	3.1355	3.1355	4.5421	4.5421	1.0888	6.2828	2.1058	2.1058	3.4335	3.4335	5.2150	5.2150
C2	5.2015		4.7824	4.7824	3.6280	3.6280	2.2849	2.2849	1.4067	1.4067	6.2903	1.0813	5.7047	5.7047	4.0329	4.0329	2.2235	2.2235
C3	1.3940	4.7824		2.5269	1.3939	3.1628	2.5077	3.1764	3.8064	4.5065	2.1003	5.8323	1.0871	3.4368	2.1102	4.2306	4.2498	5.3901
C4	1.3940	4.7824	2.5269		3.1628	1.3939	3.1764	2.5077	4.5065	3.8064	2.1003	5.8323	3.4368	1.0871	4.2306	2.1102	5.3901	4.2498
C5	2.5136	3.6280	1.3939	3.1628		3.1898	1.3866	2.5924	2.4906	3.6810	3.4256	4.6237	2.1065	4.2256	1.0896	4.2614	2.8565	4.6942
C6	2.5136	3.6280	3.1628	1.3939	3.1898		2.5924	1.3866	3.6810	2.4906	3.4256	4.6237	4.2256	2.1065	4.2614	1.0896	4.6942	2.8565
C7	3.1355	2.2849	2.5077	3.1764	1.3866	2.5924		1.5042	1.4076	2.3336	4.2006	3.3250	3.4232	4.2481	2.0987	3.5225	2.2138	3.3829
C8	3.1355	2.2849	3.1764	2.5077	2.5924	1.3866	1.5042		2.3336	1.4076	4.2006	3.3250	4.2481	3.4232	3.5225	2.0987	3.3829	2.2138
C9	4.5421	1.4067	3.8064	4.5065	2.4906	3.6810	1.4076	2.3336		2.3031	5.6021	2.2125	4.5946	5.5497	2.6868	4.4128	1.0804	3.3446
C10	4.5421	1.4067	4.5065	3.8064	3.6810	2.4906	2.3336	1.4076	2.3031		5.6021	2.2125	5.5497	4.5946	4.4128	2.6868	3.3446	1.0804
H11	1.0888	6.2903	2.1003	2.1003	3.4256	3.4256	4.2006	4.2006	5.6021	5.6021		7.3716	2.3236	2.3236	4.2073	4.2073	6.2212	6.2212
H12	6.2828	1.0813	5.8323	5.8323	4.6237	4.6237	3.3250	3.3250	2.2125	2.2125	7.3716		6.7217	6.7217	4.8978	4.8978	2.6668	2.6668
H13	2.1058	5.7047	1.0871	3.4368	2.1065	4.2256	3.4232	4.2481	4.5946	5.5497	2.3236	6.7217		4.2067	2.3392	5.2777	4.8417	6.4607
H14	2.1058	5.7047	3.4368	1.0871	4.2256	2.1065	4.2481	3.4232	5.5497	4.5946	2.3236	6.7217	4.2067		5.2777	2.3392	6.4607	4.8417
H15	3.4335	4.0329	2.1102	4.2306	1.0896	4.2614	2.0987	3.5225	2.6868	4.4128	4.2073	4.8978	2.3392	5.2777		5.3208	2.6147	5.4756
H16	3.4335	4.0329	4.2306	2.1102	4.2614	1.0896	3.5225	2.0987	4.4128	2.6868	4.2073	4.8978	5.2777	2.3392	5.3208		5.4756	2.6147
H17	5.2150	2.2235	4.2498	5.3901	2.8565	4.6942	2.2138	3.3829	1.0804	3.3446	6.2212	2.6668	4.8417	6.4607	2.6147	5.4756		4.3501
H18	5.2150	2.2235	5.3901	4.2498	4.6942	2.8565	3.3829	2.2138	3.3446	1.0804	6.2212	2.6668	6.4607	4.8417	5.4756	2.6147	4.3501

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.748	C1	C3	H13	115.591
C1	C4	C6	128.748	C1	C4	H14	115.591
C2	C9	C7	108.563	C2	C9	H17	126.264
C2	C10	C8	108.563	C2	C10	H18	126.264
C3	C1	C4	130.014	C3	C1	H11	114.993
C3	C5	C7	128.814	C3	C5	H15	115.818
C4	C1	H11	114.993	C4	C6	C8	128.814
C4	C6	H16	115.818	C5	C3	H13	115.661
C5	C7	C8	127.431	C5	C7	C9	126.082
C6	C4	H14	115.661	C6	C8	C7	127.431
C6	C8	C10	126.082	C7	C5	H15	115.368
C7	C8	C10	106.487	C7	C9	H17	125.173
C8	C6	H16	115.368	C8	C7	C9	106.487
C8	C10	H18	125.173	C9	C2	C10	109.900
C9	C2	H12	125.050	C10	C2	H12	125.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.201
2	C	-0.226
3	C	-0.231
4	C	-0.231
5	C	-0.220
6	C	-0.220
7	C	-0.006
8	C	-0.006
9	C	-0.222
10	C	-0.222
11	H	0.232
12	H	0.216
13	H	0.227
14	H	0.227
15	H	0.232
16	H	0.232
17	H	0.210
18	H	0.210

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	-1.200	1.200
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.310	0.000	0.000
y	0.000	-49.006	0.000
z	0.000	0.000	-49.891

Traceless
	x	y	z
x	-15.862	0.000	0.000
y	0.000	8.594	0.000
z	0.000	0.000	7.267

Polar
3z²-r²	14.534
x²-y²	-16.304
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	3.612	0.000	0.000
y	0.000	16.379	0.000
z	0.000	0.000	24.826

<r²> (average value of r²) Å²

<r²>	365.425
(<r²>)^1/2	19.116

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBE1PBE/3-21G*

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: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)