CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/TZVP

	hartrees
Energy at 0K	-385.962494
Energy at 298.15K	-385.970574
HF Energy	-385.962494
Nuclear repulsion energy	454.624810

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 B3LYPultrafine/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3112	8.44
2	A₁	3204	3087	6.04
3	A₁	3172	3056	19.80
4	A₁	3145	3030	6.48
5	A₁	3135	3021	0.10
6	A₁	1630	1570	62.41
7	A₁	1582	1524	5.05
8	A₁	1489	1435	14.20
9	A₁	1421	1369	98.57
10	A₁	1301	1253	3.56
11	A₁	1247	1202	0.92
12	A₁	1084	1045	7.58
13	A₁	963	928	3.25
14	A₁	921	887	2.47
15	A₁	835	805	6.60
16	A₁	681	656	1.23
17	A₁	415	400	1.50
18	A₂	986	950	0.00
19	A₂	873	841	0.00
20	A₂	792	763	0.00
21	A₂	708	682	0.00
22	A₂	425	410	0.00
23	A₂	160	154	0.00
24	B₁	991	954	0.11
25	B₁	971	935	5.46
26	B₁	941	907	0.12
27	B₁	778	750	124.64
28	B₁	739	712	4.37
29	B₁	601	579	0.00
30	B₁	566	545	8.66
31	B₁	317	305	9.71
32	B₁	170	164	2.06
33	B₂	3221	3103	10.37
34	B₂	3164	3048	28.94
35	B₂	3137	3022	12.56
36	B₂	1643	1583	4.05
37	B₂	1530	1474	8.20
38	B₂	1493	1439	8.90
39	B₂	1431	1379	0.02
40	B₂	1340	1291	1.51
41	B₂	1328	1279	2.26
42	B₂	1244	1198	7.49
43	B₂	1189	1146	0.36
44	B₂	1068	1029	1.12
45	B₂	1026	989	12.92
46	B₂	747	720	0.35
47	B₂	501	483	2.00
48	B₂	341	329	0.83

Unscaled Zero Point Vibrational Energy (zpe) 31938.2 cm^-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 30769.3 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 B3LYPultrafine/TZVP

A	B	C
0.09550	0.04197	0.02916

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

Geometric Data calculated at B3LYPultrafine/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.701
C3	1.262	-1.905
C4	-1.262	-1.905
C5	1.590	-0.551
C6	-1.590	-0.551
C7	0.749	0.552
C8	-0.749	0.552
C9	1.147	1.897
C10	-1.147	1.897
H11	0.000	-3.582
H12	0.000	3.782
H13	2.101	-2.592
H14	-2.101	-2.592
H15	2.653	-0.324
H16	-2.653	-0.324
H17	2.170	2.244
H18	-2.170	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		5.1970	1.3933	1.3933	2.5122	2.5122	3.1386	3.1386	4.5403	4.5403	1.0858	6.2783	2.1035	2.1035	3.4286	3.4286	5.2128	5.2128
C2	5.1970		4.7764	4.7764	3.6201	3.6201	2.2757	2.2757	1.4007	1.4007	6.2828	1.0813	5.6953	5.6953	4.0238	4.0238	2.2177	2.2177
C3	1.3933	4.7764		2.5242	1.3936	3.1575	2.5106	3.1754	3.8044	4.5016	2.0982	5.8262	1.0845	3.4328	2.1061	4.2224	4.2474	5.3847
C4	1.3933	4.7764	2.5242		3.1575	1.3936	3.1754	2.5106	4.5016	3.8044	2.0982	5.8262	3.4328	1.0845	4.2224	2.1061	5.3847	4.2474
C5	2.5122	3.6201	1.3936	3.1575		3.1803	1.3874	2.5860	2.4880	3.6723	3.4225	4.6160	2.1044	4.2183	1.0869	4.2493	2.8543	4.6850
C6	2.5122	3.6201	3.1575	1.3936	3.1803		2.5860	1.3874	3.6723	2.4880	3.4225	4.6160	4.2183	2.1044	4.2493	1.0869	4.6850	2.8543
C7	3.1386	2.2757	2.5106	3.1754	1.3874	2.5860		1.4975	1.4028	2.3245	4.2010	3.3160	3.4230	4.2438	2.0963	3.5128	2.2095	3.3735
C8	3.1386	2.2757	3.1754	2.5106	2.5860	1.3874	1.4975		2.3245	1.4028	4.2010	3.3160	4.2438	3.4230	3.5128	2.0963	3.3735	2.2095
C9	4.5403	1.4007	3.8044	4.5016	2.4880	3.6723	1.4028	2.3245		2.2941	5.5976	2.2068	4.5898	5.5415	2.6837	4.4017	1.0801	3.3351
C10	4.5403	1.4007	4.5016	3.8044	3.6723	2.4880	2.3245	1.4028	2.2941		5.5976	2.2068	5.5415	4.5898	4.4017	2.6837	3.3351	1.0801
H11	1.0858	6.2828	2.0982	2.0982	3.4225	3.4225	4.2010	4.2010	5.5976	5.5976		7.3641	2.3225	2.3225	4.2012	4.2012	6.2165	6.2165
H12	6.2783	1.0813	5.8262	5.8262	4.6160	4.6160	3.3160	3.3160	2.2068	2.2068	7.3641		6.7122	6.7122	4.8890	4.8890	2.6601	2.6601
H13	2.1035	5.6953	1.0845	3.4328	2.1044	4.2183	3.4230	4.2438	4.5898	5.5415	2.3225	6.7122		4.2026	2.3344	5.2677	4.8366	6.4523
H14	2.1035	5.6953	3.4328	1.0845	4.2183	2.1044	4.2438	3.4230	5.5415	4.5898	2.3225	6.7122	4.2026		5.2677	2.3344	6.4523	4.8366
H15	3.4286	4.0238	2.1061	4.2224	1.0869	4.2493	2.0963	3.5128	2.6837	4.4017	4.2012	4.8890	2.3344	5.2677		5.3061	2.6130	5.4641
H16	3.4286	4.0238	4.2224	2.1061	4.2493	1.0869	3.5128	2.0963	4.4017	2.6837	4.2012	4.8890	5.2677	2.3344	5.3061		5.4641	2.6130
H17	5.2128	2.2177	4.2474	5.3847	2.8543	4.6850	2.2095	3.3735	1.0801	3.3351	6.2165	2.6601	4.8366	6.4523	2.6130	5.4641		4.3400
H18	5.2128	2.2177	5.3847	4.2474	4.6850	2.8543	3.3735	2.2095	3.3351	1.0801	6.2165	2.6601	6.4523	4.8366	5.4641	2.6130	4.3400

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.686	C1	C3	H13	115.631
C1	C4	C6	128.686	C1	C4	H14	115.631
C2	C9	C7	108.530	C2	C9	H17	126.256
C2	C10	C8	108.530	C2	C10	H18	126.256
C3	C1	C4	129.860	C3	C1	H11	115.070
C3	C5	C7	129.048	C3	C5	H15	115.664
C4	C1	H11	115.070	C4	C6	C8	129.048
C4	C6	H16	115.664	C5	C3	H13	115.683
C5	C7	C8	127.336	C5	C7	C9	126.168
C6	C4	H14	115.683	C6	C8	C7	127.336
C6	C8	C10	126.168	C7	C5	H15	115.288
C7	C8	C10	106.496	C7	C9	H17	125.214
C8	C6	H16	115.288	C8	C7	C9	106.496
C8	C10	H18	125.214	C9	C2	C10	109.948
C9	C2	H12	125.026	C10	C2	H12	125.026

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.110
3	C	-0.155
4	C	-0.155
5	C	-0.015
6	C	-0.015
7	C	-0.067
8	C	-0.067
9	C	-0.122
10	C	-0.122
11	H	0.116
12	H	0.103
13	H	0.112
14	H	0.112
15	H	0.109
16	H	0.109
17	H	0.097
18	H	0.097

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	-1.085	1.085
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.570	0.000	0.000
y	0.000	-51.573	0.000
z	0.000	0.000	-52.580

Traceless
	x	y	z
x	-12.493	0.000	0.000
y	0.000	7.002	0.000
z	0.000	0.000	5.491

Polar
3z²-r²	10.982
x²-y²	-12.997
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	8.516	0.000	0.000
y	0.000	18.566	0.000
z	0.000	0.000	27.895

<r²> (average value of r²) Å²

<r²>	365.497
(<r²>)^1/2	19.118

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)