CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-385.850814
Energy at 298.15K	-385.858903
HF Energy	-385.850814
Nuclear repulsion energy	453.418607

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 B3LYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3242	3115	13.72
2	A₁	3215	3089	8.03
3	A₁	3185	3060	27.08
4	A₁	3156	3033	8.36
5	A₁	3147	3023	0.14
6	A₁	1648	1583	55.72
7	A₁	1593	1531	6.06
8	A₁	1502	1443	21.81
9	A₁	1431	1375	81.56
10	A₁	1311	1260	0.67
11	A₁	1249	1200	0.44
12	A₁	1089	1047	5.43
13	A₁	968	930	1.39
14	A₁	914	878	2.22
15	A₁	831	798	5.20
16	A₁	682	656	0.96
17	A₁	412	396	1.33
18	A₂	997	958	0.00
19	A₂	882	847	0.00
20	A₂	800	768	0.00
21	A₂	731	703	0.00
22	A₂	431	414	0.00
23	A₂	166	160	0.00
24	B₁	1008	969	0.02
25	B₁	979	941	5.11
26	B₁	940	904	0.05
27	B₁	787	756	86.83
28	B₁	747	718	3.52
29	B₁	611	587	1.54
30	B₁	575	553	5.17
31	B₁	323	310	6.25
32	B₁	172	165	1.03
33	B₂	3233	3106	14.06
34	B₂	3176	3052	35.86
35	B₂	3148	3025	15.15
36	B₂	1657	1592	3.00
37	B₂	1550	1489	8.31
38	B₂	1498	1439	6.66
39	B₂	1440	1383	0.21
40	B₂	1343	1290	0.89
41	B₂	1327	1275	2.88
42	B₂	1250	1201	6.00
43	B₂	1194	1147	0.53
44	B₂	1070	1028	0.18
45	B₂	1037	996	13.18
46	B₂	749	720	0.46
47	B₂	498	479	1.61
48	B₂	337	324	0.67

Unscaled Zero Point Vibrational Energy (zpe) 32113.9 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 30855.0 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 B3LYP/6-31G**

A	B	C
0.09498	0.04175	0.02900

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.503
C2	0.000	2.708
C3	1.266	-1.911
C4	-1.266	-1.911
C5	1.594	-0.552
C6	-1.594	-0.552
C7	0.750	0.555
C8	-0.750	0.555
C9	1.150	1.902
C10	-1.150	1.902
H11	0.000	-3.592
H12	0.000	3.792
H13	2.108	-2.599
H14	-2.108	-2.599
H15	2.660	-0.324
H16	-2.660	-0.324
H17	2.176	2.248
H18	-2.176	2.248

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2111	1.3979	1.3979	2.5199	2.5199	3.1485	3.1485	4.5529	4.5529	1.0886	6.2954	2.1100	2.1100	3.4387	3.4387	5.2260	5.2260
C2	5.2111		4.7889	4.7889	3.6288	3.6288	2.2801	2.2801	1.4042	1.4042	6.2996	1.0843	5.7098	5.7098	4.0329	4.0329	2.2241	2.2241
C3	1.3979	4.7889		2.5321	1.3979	3.1668	2.5188	3.1847	3.8144	4.5137	2.1046	5.8417	1.0872	3.4434	2.1121	4.2345	4.2573	5.3986
C4	1.3979	4.7889	2.5321		3.1668	1.3979	3.1847	2.5188	4.5137	3.8144	2.1046	5.8417	3.4434	1.0872	4.2345	2.1121	5.3986	4.2573
C5	2.5199	3.6288	1.3979	3.1668		3.1888	1.3919	2.5925	2.4938	3.6815	3.4327	4.6274	2.1102	4.2304	1.0895	4.2603	2.8599	4.6965
C6	2.5199	3.6288	3.1668	1.3979	3.1888		2.5925	1.3919	3.6815	2.4938	3.4327	4.6274	4.2304	2.1102	4.2603	1.0895	4.6965	2.8599
C7	3.1485	2.2801	2.5188	3.1847	1.3919	2.5925		1.5001	1.4054	2.3293	4.2138	3.3233	3.4333	4.2557	2.1020	3.5211	2.2140	3.3809
C8	3.1485	2.2801	3.1847	2.5188	2.5925	1.3919	1.5001		2.3293	1.4054	4.2138	3.3233	4.2557	3.4333	3.5211	2.1020	3.3809	2.2140
C9	4.5529	1.4042	3.8144	4.5137	2.4938	3.6815	1.4054	2.3293		2.3000	5.6129	2.2125	4.6015	5.5561	2.6894	4.4123	1.0829	3.3441
C10	4.5529	1.4042	4.5137	3.8144	3.6815	2.4938	2.3293	1.4054	2.3000		5.6129	2.2125	5.5561	4.6015	4.4123	2.6894	3.3441	1.0829
H11	1.0886	6.2996	2.1046	2.1046	3.4327	3.4327	4.2138	4.2138	5.6129	5.6129		7.3840	2.3301	2.3301	4.2137	4.2137	6.2323	6.2323
H12	6.2954	1.0843	5.8417	5.8417	4.6274	4.6274	3.3233	3.3233	2.2125	2.2125	7.3840		6.7295	6.7295	4.9005	4.9005	2.6682	2.6682
H13	2.1100	5.7098	1.0872	3.4434	2.1102	4.2304	3.4333	4.2557	4.6015	5.5561	2.3301	6.7295		4.2157	2.3410	5.2826	4.8474	6.4687
H14	2.1100	5.7098	3.4434	1.0872	4.2304	2.1102	4.2557	3.4333	5.5561	4.6015	2.3301	6.7295	4.2157		5.2826	2.3410	6.4687	4.8474
H15	3.4387	4.0329	2.1121	4.2345	1.0895	4.2603	2.1020	3.5211	2.6894	4.4123	4.2137	4.9005	2.3410	5.2826		5.3196	2.6170	5.4772
H16	3.4387	4.0329	4.2345	2.1121	4.2603	1.0895	3.5211	2.1020	4.4123	2.6894	4.2137	4.9005	5.2826	2.3410	5.3196		5.4772	2.6170
H17	5.2260	2.2241	4.2573	5.3986	2.8599	4.6965	2.2140	3.3809	1.0829	3.3441	6.2323	2.6682	4.8474	6.4687	2.6170	5.4772		4.3522
H18	5.2260	2.2241	5.3986	4.2573	4.6965	2.8599	3.3809	2.2140	3.3441	1.0829	6.2323	2.6682	6.4687	4.8474	5.4772	2.6170	4.3522

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.667	C1	C3	H13	115.659
C1	C4	C6	128.667	C1	C4	H14	115.659
C2	C9	C7	108.485	C2	C9	H17	126.335
C2	C10	C8	108.485	C2	C10	H18	126.335
C3	C1	C4	129.836	C3	C1	H11	115.082
C3	C5	C7	129.068	C3	C5	H15	115.676
C4	C1	H11	115.082	C4	C6	C8	129.068
C4	C6	H16	115.676	C5	C3	H13	115.674
C5	C7	C8	127.346	C5	C7	C9	126.119
C6	C4	H14	115.674	C6	C8	C7	127.346
C6	C8	C10	126.119	C7	C5	H15	115.255
C7	C8	C10	106.535	C7	C9	H17	125.180
C8	C6	H16	115.255	C8	C7	C9	106.535
C8	C10	H18	125.180	C9	C2	C10	109.961
C9	C2	H12	125.020	C10	C2	H12	125.020

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.098
3	C	-0.101
4	C	-0.101
5	C	-0.110
6	C	-0.110
7	C	0.086
8	C	0.086
9	C	-0.141
10	C	-0.141
11	H	0.093
12	H	0.083
13	H	0.089
14	H	0.089
15	H	0.093
16	H	0.093
17	H	0.077
18	H	0.077

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	-1.056	1.056
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.243	0.000	0.000
y	0.000	-50.649	0.000
z	0.000	0.000	-51.449

Traceless
	x	y	z
x	-11.194	0.000	0.000
y	0.000	6.197	0.000
z	0.000	0.000	4.997

Polar
3z²-r²	9.993
x²-y²	-11.594
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	4.959	0.000	0.000
y	0.000	17.402	0.000
z	0.000	0.000	26.163

<r²> (average value of r²) Å²

<r²>	366.345
(<r²>)^1/2	19.140

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/6-31G**

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: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)