CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.788978
Energy at 298.15K	-385.797118
HF Energy	-385.788978
Nuclear repulsion energy	453.905482

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 mPW1PW91/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3261	3125	7.57
2	A₁	3232	3097	5.77
3	A₁	3209	3075	16.52
4	A₁	3182	3049	5.79
5	A₁	3172	3040	0.10
6	A₁	1671	1601	72.51
7	A₁	1595	1529	7.39
8	A₁	1496	1434	40.24
9	A₁	1435	1375	79.45
10	A₁	1311	1256	1.26
11	A₁	1244	1192	0.12
12	A₁	1083	1038	8.24
13	A₁	973	933	3.37
14	A₁	906	869	2.62
15	A₁	833	798	6.03
16	A₁	690	661	0.91
17	A₁	408	391	1.57
18	A₂	999	957	0.00
19	A₂	883	846	0.00
20	A₂	803	769	0.00
21	A₂	736	705	0.00
22	A₂	431	413	0.00
23	A₂	163	156	0.00
24	B₁	1020	977	0.00
25	B₁	980	940	5.57
26	B₁	927	889	0.05
27	B₁	785	752	122.22
28	B₁	741	710	1.62
29	B₁	615	589	1.00
30	B₁	575	551	11.77
31	B₁	323	309	12.04
32	B₁	170	163	2.13
33	B₂	3252	3116	9.20
34	B₂	3201	3067	25.68
35	B₂	3174	3042	10.17
36	B₂	1665	1595	6.64
37	B₂	1561	1496	7.74
38	B₂	1485	1423	7.23
39	B₂	1425	1366	0.69
40	B₂	1337	1281	0.13
41	B₂	1315	1260	4.11
42	B₂	1239	1187	8.82
43	B₂	1186	1136	0.05
44	B₂	1067	1023	0.06
45	B₂	1029	986	13.26
46	B₂	745	714	0.25
47	B₂	497	476	1.79
48	B₂	335	321	0.92

Unscaled Zero Point Vibrational Energy (zpe) 32178.9 cm^-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 30837.0 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 mPW1PW91/aug-cc-pVDZ

A	B	C
0.09518	0.04188	0.02908

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

Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.498
C2	0.000	2.705
C3	1.265	-1.908
C4	-1.265	-1.908
C5	1.593	-0.551
C6	-1.593	-0.551
C7	0.746	0.552
C8	-0.746	0.552
C9	1.149	1.898
C10	-1.149	1.898
H11	0.000	-3.590
H12	0.000	3.793
H13	2.108	-2.599
H14	-2.108	-2.599
H15	2.661	-0.319
H16	-2.661	-0.319
H17	2.179	2.244
H18	-2.179	2.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2028	1.3962	1.3962	2.5161	2.5161	3.1405	3.1405	4.5441	4.5441	1.0918	6.2909	2.1108	2.1108	3.4391	3.4391	5.2185	5.2185
C2	5.2028		4.7825	4.7825	3.6240	3.6240	2.2777	2.2777	1.4034	1.4034	6.2946	1.0881	5.7071	5.7071	4.0275	4.0275	2.2269	2.2269
C3	1.3962	4.7825		2.5301	1.3960	3.1637	2.5142	3.1774	3.8077	4.5068	2.1050	5.8389	1.0904	3.4435	2.1144	4.2348	4.2507	5.3938
C4	1.3962	4.7825	2.5301		3.1637	1.3960	3.1774	2.5142	4.5068	3.8077	2.1050	5.8389	3.4435	1.0904	4.2348	2.1144	5.3938	4.2507
C5	2.5161	3.6240	1.3960	3.1637		3.1857	1.3907	2.5858	2.4889	3.6760	3.4315	4.6261	2.1121	4.2302	1.0925	4.2597	2.8551	4.6939
C6	2.5161	3.6240	3.1637	1.3960	3.1857		2.5858	1.3907	3.6760	2.4889	3.4315	4.6261	4.2302	2.1121	4.2597	1.0925	4.6939	2.8551
C7	3.1405	2.2777	2.5142	3.1774	1.3907	2.5858		1.4918	1.4049	2.3240	4.2091	3.3250	3.4332	4.2517	2.1036	3.5161	2.2166	3.3785
C8	3.1405	2.2777	3.1774	2.5142	2.5858	1.3907	1.4918		2.3240	1.4049	4.2091	3.3250	4.2517	3.4332	3.5161	2.1036	3.3785	2.2166
C9	4.5441	1.4034	3.8077	4.5068	2.4889	3.6760	1.4049	2.3240		2.2974	5.6072	2.2154	4.5984	5.5527	2.6838	4.4076	1.0864	3.3453
C10	4.5441	1.4034	4.5068	3.8077	3.6760	2.4889	2.3240	1.4049	2.2974		5.6072	2.2154	5.5527	4.5984	4.4076	2.6838	3.3453	1.0864
H11	1.0918	6.2946	2.1050	2.1050	3.4315	3.4315	4.2091	4.2091	5.6072	5.6072		7.3827	2.3298	2.3298	4.2163	4.2163	6.2273	6.2273
H12	6.2909	1.0881	5.8389	5.8389	4.6261	4.6261	3.3250	3.3250	2.2154	2.2154	7.3827		6.7302	6.7302	4.8974	4.8974	2.6732	2.6732
H13	2.1108	5.7071	1.0904	3.4435	2.1121	4.2302	3.4332	4.2517	4.5984	5.5527	2.3298	6.7302		4.2168	2.3456	5.2858	4.8430	6.4676
H14	2.1108	5.7071	3.4435	1.0904	4.2302	2.1121	4.2517	3.4332	5.5527	4.5984	2.3298	6.7302	4.2168		5.2858	2.3456	6.4676	4.8430
H15	3.4391	4.0275	2.1144	4.2348	1.0925	4.2597	2.1036	3.5161	2.6838	4.4076	4.2163	4.8974	2.3456	5.2858		5.3211	2.6077	5.4760
H16	3.4391	4.0275	4.2348	2.1144	4.2597	1.0925	3.5161	2.1036	4.4076	2.6838	4.2163	4.8974	5.2858	2.3456	5.3211		5.4760	2.6077
H17	5.2185	2.2269	4.2507	5.3938	2.8551	4.6939	2.2166	3.3785	1.0864	3.3453	6.2273	2.6732	4.8430	6.4676	2.6077	5.4760		4.3575
H18	5.2185	2.2269	5.3938	4.2507	4.6939	2.8551	3.3785	2.2166	3.3453	1.0864	6.2273	2.6732	6.4676	4.8430	5.4760	2.6077	4.3575

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.609	C1	C3	H13	115.633
C1	C4	C6	128.609	C1	C4	H14	115.633
C2	C9	C7	108.403	C2	C9	H17	126.398
C2	C10	C8	108.403	C2	C10	H18	126.398
C3	C1	C4	129.943	C3	C1	H11	115.028
C3	C5	C7	128.901	C3	C5	H15	115.814
C4	C1	H11	115.028	C4	C6	C8	128.901
C4	C6	H16	115.814	C5	C3	H13	115.758
C5	C7	C8	127.519	C5	C7	C9	125.820
C6	C4	H14	115.758	C6	C8	C7	127.519
C6	C8	C10	125.820	C7	C5	H15	115.285
C7	C8	C10	106.661	C7	C9	H17	125.199
C8	C6	H16	115.285	C8	C7	C9	106.661
C8	C10	H18	125.199	C9	C2	C10	109.872
C9	C2	H12	125.064	C10	C2	H12	125.064

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.363
2	C	0.065
3	C	0.358
4	C	0.358
5	C	0.472
6	C	0.472
7	C	1.485
8	C	1.485
9	C	0.124
10	C	0.124
11	H	-0.643
12	H	-0.462
13	H	-0.688
14	H	-0.688
15	H	-0.722
16	H	-0.722
17	H	-0.690
18	H	-0.690

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	-1.077	1.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.375	0.000	0.000
y	0.000	-50.904	0.000
z	0.000	0.000	-51.831

Traceless
	x	y	z
x	-13.007	0.000	0.000
y	0.000	7.198	0.000
z	0.000	0.000	5.809

Polar
3z²-r²	11.618
x²-y²	-13.470
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	9.907	0.000	0.000
y	0.000	19.420	0.000
z	0.000	0.000	28.932

<r²> (average value of r²) Å²

<r²>	366.090
(<r²>)^1/2	19.133

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: mPW1PW91/aug-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: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)