CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-385.365654
Energy at 298.15K	-385.373530
HF Energy	-385.365654
Nuclear repulsion energy	450.594391

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3151	8.43
2	A₁	3141	3123	6.46
3	A₁	3114	3096	18.47
4	A₁	3085	3067	6.57
5	A₁	3075	3057	0.38
6	A₁	1613	1603	48.83
7	A₁	1538	1529	7.97
8	A₁	1445	1436	29.16
9	A₁	1380	1372	49.28
10	A₁	1270	1263	0.04
11	A₁	1200	1193	0.23
12	A₁	1044	1038	7.98
13	A₁	945	939	2.14
14	A₁	881	876	1.61
15	A₁	806	802	3.75
16	A₁	669	665	0.72
17	A₁	399	397	0.98
18	A₂	958	952	0.00
19	A₂	849	844	0.00
20	A₂	772	768	0.00
21	A₂	716	712	0.00
22	A₂	416	414	0.00
23	A₂	160	159	0.00
24	B₁	973	967	0.00
25	B₁	941	936	3.81
26	B₁	905	899	0.06
27	B₁	760	756	77.53
28	B₁	717	713	3.18
29	B₁	593	589	1.12
30	B₁	553	550	7.42
31	B₁	313	311	7.80
32	B₁	165	164	1.36
33	B₂	3160	3142	11.00
34	B₂	3106	3088	27.07
35	B₂	3076	3058	13.73
36	B₂	1609	1600	3.05
37	B₂	1525	1516	7.44
38	B₂	1437	1429	3.90
39	B₂	1386	1378	1.18
40	B₂	1318	1311	0.46
41	B₂	1269	1262	5.41
42	B₂	1211	1204	7.68
43	B₂	1151	1145	0.00
44	B₂	1044	1038	1.87
45	B₂	1013	1007	7.65
46	B₂	739	735	0.03
47	B₂	487	484	1.43
48	B₂	327	325	0.65

Unscaled Zero Point Vibrational Energy (zpe) 31210.6 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 31029.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.09390	0.04125	0.02866

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.518
C2	0.000	2.725
C3	1.273	-1.922
C4	-1.273	-1.922
C5	1.603	-0.555
C6	-1.603	-0.555
C7	0.752	0.557
C8	-0.752	0.557
C9	1.156	1.912
C10	-1.156	1.912
H11	0.000	-3.621
H12	0.000	3.823
H13	2.126	-2.618
H14	-2.126	-2.618
H15	2.681	-0.321
H16	-2.681	-0.321
H17	2.197	2.260
H18	-2.197	2.260

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2427	1.4060	1.4060	2.5344	2.5344	3.1658	3.1658	4.5786	4.5786	1.1027	6.3410	2.1285	2.1285	3.4665	3.4665	5.2584	5.2584
C2	5.2427		4.8177	4.8177	3.6499	3.6499	2.2942	2.2942	1.4132	1.4132	6.3454	1.0984	5.7506	5.7506	4.0573	4.0573	2.2452	2.2452
C3	1.4060	4.8177		2.5466	1.4062	3.1843	2.5332	3.2010	3.8357	4.5390	2.1231	5.8842	1.1012	3.4700	2.1321	4.2662	4.2821	5.4336
C4	1.4060	4.8177	2.5466		3.1843	1.4062	3.2010	2.5332	4.5390	3.8357	2.1231	5.8842	3.4700	1.1012	4.2662	2.1321	5.4336	4.2821
C5	2.5344	3.6499	1.4062	3.1843		3.2051	1.3999	2.6037	2.5068	3.7009	3.4597	4.6617	2.1292	4.2617	1.1036	4.2900	2.8763	4.7279
C6	2.5344	3.6499	3.1843	1.4062	3.2051		2.6037	1.3999	3.7009	2.5068	3.4597	4.6617	4.2617	2.1292	4.2900	1.1036	4.7279	2.8763
C7	3.1658	2.2942	2.5332	3.2010	1.3999	2.6037		1.5038	1.4141	2.3404	4.2450	3.3513	3.4602	4.2857	2.1195	3.5434	2.2328	3.4047
C8	3.1658	2.2942	3.2010	2.5332	2.6037	1.3999	1.5038		2.3404	1.4141	4.2450	3.3513	4.2857	3.4602	3.5434	2.1195	3.4047	2.2328
C9	4.5786	1.4132	3.8357	4.5390	2.5068	3.7009	1.4141	2.3404		2.3127	5.6524	2.2335	4.6333	5.5947	2.7037	4.4397	1.0967	3.3708
C10	4.5786	1.4132	4.5390	3.8357	3.7009	2.5068	2.3404	1.4141	2.3127		5.6524	2.2335	5.5947	4.6333	4.4397	2.7037	3.3708	1.0967
H11	1.1027	6.3454	2.1231	2.1231	3.4597	3.4597	4.2450	4.2450	5.6524	5.6524		7.4437	2.3505	2.3505	4.2520	4.2520	6.2772	6.2772
H12	6.3410	1.0984	5.8842	5.8842	4.6617	4.6617	3.3513	3.3513	2.2335	2.2335	7.4437		6.7833	6.7833	4.9353	4.9353	2.6961	2.6961
H13	2.1285	5.7506	1.1012	3.4700	2.1292	4.2617	3.4602	4.2857	4.6333	5.5947	2.3505	6.7833		4.2522	2.3640	5.3281	4.8786	6.5178
H14	2.1285	5.7506	3.4700	1.1012	4.2617	2.1292	4.2857	3.4602	5.5947	4.6333	2.3505	6.7833	4.2522		5.3281	2.3640	6.5178	4.8786
H15	3.4665	4.0573	2.1321	4.2662	1.1036	4.2900	2.1195	3.5434	2.7037	4.4397	4.2520	4.9353	2.3640	5.3281		5.3621	2.6253	5.5180
H16	3.4665	4.0573	4.2662	2.1321	4.2900	1.1036	3.5434	2.1195	4.4397	2.7037	4.2520	4.9353	5.3281	2.3640	5.3621		5.5180	2.6253
H17	5.2584	2.2452	4.2821	5.4336	2.8763	4.7279	2.2328	3.4047	1.0967	3.3708	6.2772	2.6961	4.8786	6.5178	2.6253	5.5180		4.3931
H18	5.2584	2.2452	5.4336	4.2821	4.7279	2.8763	3.4047	2.2328	3.3708	1.0967	6.2772	2.6961	6.5178	4.8786	5.5180	2.6253	4.3931

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.634	C1	C3	H13	115.659
C1	C4	C6	128.634	C1	C4	H14	115.659
C2	C9	C7	108.473	C2	C9	H17	126.436
C2	C10	C8	108.473	C2	C10	H18	126.436
C3	C1	C4	129.814	C3	C1	H11	115.093
C3	C5	C7	129.038	C3	C5	H15	115.785
C4	C1	H11	115.093	C4	C6	C8	129.038
C4	C6	H16	115.785	C5	C3	H13	115.708
C5	C7	C8	127.422	C5	C7	C9	125.958
C6	C4	H14	115.708	C6	C8	C7	127.422
C6	C8	C10	125.958	C7	C5	H15	115.177
C7	C8	C10	106.620	C7	C9	H17	125.092
C8	C6	H16	115.177	C8	C7	C9	106.620
C8	C10	H18	125.092	C9	C2	C10	109.814
C9	C2	H12	125.093	C10	C2	H12	125.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.024
2	C	0.032
3	C	0.019
4	C	0.019
5	C	0.023
6	C	0.023
7	C	0.021
8	C	0.021
9	C	-0.006
10	C	-0.006
11	H	-0.003
12	H	-0.026
13	H	-0.009
14	H	-0.009
15	H	-0.020
16	H	-0.020
17	H	-0.042
18	H	-0.042

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	-0.922	0.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.153	0.000	0.000
y	0.000	-51.263	0.000
z	0.000	0.000	-51.814

Traceless
	x	y	z
x	-11.615	0.000	0.000
y	0.000	6.221	0.000
z	0.000	0.000	5.394

Polar
3z²-r²	10.788
x²-y²	-11.890
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	5.681	0.000	0.000
y	0.000	18.537	0.000
z	0.000	0.000	27.627

<r²> (average value of r²) Å²

<r²>	370.828
(<r²>)^1/2	19.257

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)