CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-385.477110
Energy at 298.15K	-385.485190
HF Energy	-385.477110
Nuclear repulsion energy	455.164961

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3117	17.26
2	A₁	3221	3091	7.35
3	A₁	3197	3068	29.47
4	A₁	3168	3040	8.13
5	A₁	3158	3030	0.14
6	A₁	1668	1601	62.93
7	A₁	1602	1537	8.56
8	A₁	1506	1445	30.53
9	A₁	1442	1384	83.53
10	A₁	1317	1264	0.33
11	A₁	1252	1201	0.29
12	A₁	1090	1046	8.30
13	A₁	974	935	2.38
14	A₁	916	879	2.17
15	A₁	838	804	5.70
16	A₁	690	662	0.80
17	A₁	411	394	1.29
18	A₂	989	949	0.00
19	A₂	875	840	0.00
20	A₂	789	757	0.00
21	A₂	724	694	0.00
22	A₂	431	413	0.00
23	A₂	162	155	0.00
24	B₁	1002	962	0.03
25	B₁	974	934	6.16
26	B₁	932	895	0.28
27	B₁	780	748	133.13
28	B₁	739	709	1.92
29	B₁	614	589	1.31
30	B₁	574	551	11.61
31	B₁	319	306	12.02
32	B₁	169	163	2.35
33	B₂	3238	3107	16.89
34	B₂	3188	3059	40.09
35	B₂	3160	3033	15.18
36	B₂	1671	1603	3.98
37	B₂	1564	1501	9.78
38	B₂	1500	1440	8.44
39	B₂	1440	1382	1.05
40	B₂	1348	1294	0.46
41	B₂	1330	1276	4.01
42	B₂	1248	1198	8.54
43	B₂	1197	1148	0.23
44	B₂	1072	1029	0.28
45	B₂	1037	995	13.70
46	B₂	751	720	0.31
47	B₂	500	480	1.88
48	B₂	335	322	0.78

Unscaled Zero Point Vibrational Energy (zpe) 32173.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 30874.0 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 HSEh1PBE/6-311G*

A	B	C
0.09575	0.04209	0.02924

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.493
C2	0.000	2.697
C3	1.261	-1.903
C4	-1.261	-1.903
C5	1.588	-0.550
C6	-1.588	-0.550
C7	0.745	0.552
C8	-0.745	0.552
C9	1.145	1.894
C10	-1.145	1.894
H11	0.000	-3.581
H12	0.000	3.781
H13	2.102	-2.591
H14	-2.102	-2.591
H15	2.652	-0.320
H16	-2.652	-0.320
H17	2.172	2.239
H18	-2.172	2.239

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1895	1.3921	1.3921	2.5090	2.5090	3.1344	3.1344	4.5332	4.5332	1.0880	6.2735	2.1045	2.1045	3.4283	3.4283	5.2062	5.2062
C2	5.1895		4.7696	4.7696	3.6139	3.6139	2.2708	2.2708	1.3991	1.3991	6.2776	1.0840	5.6906	5.6906	4.0172	4.0172	2.2192	2.2192
C3	1.3921	4.7696		2.5222	1.3922	3.1537	2.5084	3.1705	3.7982	4.4950	2.0988	5.8221	1.0867	3.4329	2.1072	4.2213	4.2410	5.3796
C4	1.3921	4.7696	2.5222		3.1537	1.3922	3.1705	2.5084	4.4950	3.7982	2.0988	5.8221	3.4329	1.0867	4.2213	2.1072	5.3796	4.2410
C5	2.5090	3.6139	1.3922	3.1537		3.1750	1.3866	2.5798	2.4828	3.6658	3.4216	4.6123	2.1054	4.2168	1.0891	4.2459	2.8493	4.6805
C6	2.5090	3.6139	3.1537	1.3922	3.1750		2.5798	1.3866	3.6658	2.4828	3.4216	4.6123	4.2168	2.1054	4.2459	1.0891	4.6805	2.8493
C7	3.1344	2.2708	2.5084	3.1705	1.3866	2.5798		1.4906	1.4000	2.3184	4.1992	3.3139	3.4234	4.2411	2.0969	3.5077	2.2093	3.3697
C8	3.1344	2.2708	3.1705	2.5084	2.5798	1.3866	1.4906		2.3184	1.4000	4.1992	3.3139	4.2411	3.4234	3.5077	2.0969	3.3697	2.2093
C9	4.5332	1.3991	3.7982	4.4950	2.4828	3.6658	1.4000	2.3184		2.2909	5.5927	2.2078	4.5856	5.5371	2.6779	4.3958	1.0827	3.3349
C10	4.5332	1.3991	4.4950	3.7982	3.6658	2.4828	2.3184	1.4000	2.2909		5.5927	2.2078	5.5371	4.5856	4.3958	2.6779	3.3349	1.0827
H11	1.0880	6.2776	2.0988	2.0988	3.4216	3.4216	4.1992	4.1992	5.5927	5.5927		7.3615	2.3234	2.3234	4.2029	4.2029	6.2117	6.2117
H12	6.2735	1.0840	5.8221	5.8221	4.6123	4.6123	3.3139	3.3139	2.2078	2.2078	7.3615		6.7099	6.7099	4.8841	4.8841	2.6632	2.6632
H13	2.1045	5.6906	1.0867	3.4329	2.1054	4.2168	3.4234	4.2411	4.5856	5.5371	2.3234	6.7099		4.2043	2.3366	5.2689	4.8308	6.4495
H14	2.1045	5.6906	3.4329	1.0867	4.2168	2.1054	4.2411	3.4234	5.5371	4.5856	2.3234	6.7099	4.2043		5.2689	2.3366	6.4495	4.8308
H15	3.4283	4.0172	2.1072	4.2213	1.0891	4.2459	2.0969	3.5077	2.6779	4.3958	4.2029	4.8841	2.3366	5.2689		5.3045	2.6042	5.4607
H16	3.4283	4.0172	4.2213	2.1072	4.2459	1.0891	3.5077	2.0969	4.3958	2.6779	4.2029	4.8841	5.2689	2.3366	5.3045		5.4607	2.6042
H17	5.2062	2.2192	4.2410	5.3796	2.8493	4.6805	2.2093	3.3697	1.0827	3.3349	6.2117	2.6632	4.8308	6.4495	2.6042	5.4607		4.3430
H18	5.2062	2.2192	5.3796	4.2410	4.6805	2.8493	3.3697	2.2093	3.3349	1.0827	6.2117	2.6632	6.4495	4.8308	5.4607	2.6042	4.3430

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.619	C1	C3	H13	115.652
C1	C4	C6	128.619	C1	C4	H14	115.652
C2	C9	C7	108.439	C2	C9	H17	126.336
C2	C10	C8	108.439	C2	C10	H18	126.336
C3	C1	C4	129.883	C3	C1	H11	115.058
C3	C5	C7	129.037	C3	C5	H15	115.717
C4	C1	H11	115.058	C4	C6	C8	129.037
C4	C6	H16	115.717	C5	C3	H13	115.729
C5	C7	C8	127.402	C5	C7	C9	125.991
C6	C4	H14	115.729	C6	C8	C7	127.402
C6	C8	C10	125.991	C7	C5	H15	115.245
C7	C8	C10	106.607	C7	C9	H17	125.225
C8	C6	H16	115.245	C8	C7	C9	106.607
C8	C10	H18	125.225	C9	C2	C10	109.907
C9	C2	H12	125.046	C10	C2	H12	125.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.177
2	C	-0.201
3	C	-0.226
4	C	-0.226
5	C	-0.181
6	C	-0.181
7	C	0.016
8	C	0.016
9	C	-0.244
10	C	-0.244
11	H	0.212
12	H	0.201
13	H	0.209
14	H	0.209
15	H	0.211
16	H	0.211
17	H	0.198
18	H	0.198

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	-1.073	1.073
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.376	0.000	0.000
y	0.000	-50.070	0.000
z	0.000	0.000	-50.826

Traceless
	x	y	z
x	-13.928	0.000	0.000
y	0.000	7.531	0.000
z	0.000	0.000	6.397

Polar
3z²-r²	12.795
x²-y²	-14.306
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	6.311	0.000	0.000
y	0.000	17.771	0.000
z	0.000	0.000	26.717

<r²> (average value of r²) Å²

<r²>	363.938
(<r²>)^1/2	19.077

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)