CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-385.748904
Energy at 298.15K	-385.756699
HF Energy	-385.748904
Nuclear repulsion energy	450.744364

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	3130	24.76
2	A₁	3111	3104	9.33
3	A₁	3084	3076	42.43
4	A₁	3054	3046	10.72
5	A₁	3044	3036	0.32
6	A₁	1569	1565	44.52
7	A₁	1531	1527	5.17
8	A₁	1444	1441	9.12
9	A₁	1373	1369	73.33
10	A₁	1260	1257	2.42
11	A₁	1211	1208	1.25
12	A₁	1052	1050	6.48
13	A₁	931	929	2.36
14	A₁	894	892	1.93
15	A₁	809	807	4.76
16	A₁	657	655	1.07
17	A₁	403	402	1.12
18	A₂	940	938	0.00
19	A₂	836	834	0.00
20	A₂	750	748	0.00
21	A₂	699	697	0.00
22	A₂	415	414	0.00
23	A₂	158	158	0.00
24	B₁	951	949	0.19
25	B₁	929	926	5.59
26	B₁	880	878	0.44
27	B₁	745	743	117.37
28	B₁	709	708	0.51
29	B₁	589	588	0.91
30	B₁	553	552	9.40
31	B₁	311	310	9.68
32	B₁	165	164	1.93
33	B₂	3128	3120	25.96
34	B₂	3074	3066	55.71
35	B₂	3045	3038	20.93
36	B₂	1589	1585	2.00
37	B₂	1484	1481	7.31
38	B₂	1452	1448	7.29
39	B₂	1391	1387	0.03
40	B₂	1317	1314	0.48
41	B₂	1295	1292	2.24
42	B₂	1219	1216	7.46
43	B₂	1160	1157	0.31
44	B₂	1035	1032	0.61
45	B₂	1022	1020	10.46
46	B₂	738	736	0.11
47	B₂	488	487	1.44
48	B₂	331	330	0.73

Unscaled Zero Point Vibrational Energy (zpe) 30980.2 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 30902.8 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 BLYP/6-311G*

A	B	C
0.09391	0.04124	0.02866

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

Geometric Data calculated at BLYP/6-311G*

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	1.604	-0.556
C6	-1.604	-0.556
C7	0.756	0.557
C8	-0.756	0.557
C9	1.156	1.913
C10	-1.156	1.913
H11	0.000	-3.613
H12	0.000	3.816
H13	2.119	-2.614
H14	-2.119	-2.614
H15	2.676	-0.329
H16	-2.676	-0.329
H17	2.188	2.264
H18	-2.188	2.264

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2436	1.4053	1.4053	2.5345	2.5345	3.1668	3.1668	4.5800	4.5800	1.0949	6.3340	2.1214	2.1214	3.4575	3.4575	5.2585	5.2585
C2	5.2436		4.8186	4.8186	3.6518	3.6518	2.2963	2.2963	1.4128	1.4128	6.3385	1.0904	5.7449	5.7449	4.0605	4.0605	2.2358	2.2358
C3	1.4053	4.8186		2.5451	1.4061	3.1843	2.5324	3.2032	3.8373	4.5399	2.1164	5.8773	1.0937	3.4617	2.1233	4.2578	4.2846	5.4307
C4	1.4053	4.8186	2.5451		3.1843	1.4061	3.2032	2.5324	4.5399	3.8373	2.1164	5.8773	3.4617	1.0937	4.2578	2.1233	5.4307	4.2846
C5	2.5345	3.6518	1.4061	3.1843		3.2071	1.3987	2.6086	2.5092	3.7030	3.4526	4.6562	2.1225	4.2542	1.0961	4.2854	2.8790	4.7244
C6	2.5345	3.6518	3.1843	1.4061	3.2071		2.6086	1.3987	3.7030	2.5092	3.4526	4.6562	4.2542	2.1225	4.2854	1.0961	4.7244	2.8790
C7	3.1668	2.2963	2.5324	3.2032	1.3987	2.6086		1.5118	1.4143	2.3444	4.2381	3.3453	3.4520	4.2807	2.1144	3.5442	2.2276	3.4024
C8	3.1668	2.2963	3.2032	2.5324	2.6086	1.3987	1.5118		2.3444	1.4143	4.2381	3.3453	4.2807	3.4520	3.5442	2.1144	3.4024	2.2276
C9	4.5800	1.4128	3.8373	4.5399	2.5092	3.7030	1.4143	2.3444		2.3124	5.6462	2.2261	4.6291	5.5884	2.7086	4.4398	1.0892	3.3620
C10	4.5800	1.4128	4.5399	3.8373	3.7030	2.5092	2.3444	1.4143	2.3124		5.6462	2.2261	5.5884	4.6291	4.4398	2.7086	3.3620	1.0892
H11	1.0949	6.3385	2.1164	2.1164	3.4526	3.4526	4.2381	4.2381	5.6462	5.6462		7.4289	2.3427	2.3427	4.2365	4.2365	6.2707	6.2707
H12	6.3340	1.0904	5.8773	5.8773	4.6562	4.6562	3.3453	3.3453	2.2261	2.2261	7.4289		6.7704	6.7704	4.9332	4.9332	2.6823	2.6823
H13	2.1214	5.7449	1.0937	3.4617	2.1225	4.2542	3.4520	4.2807	4.6291	5.5884	2.3427	6.7704		4.2384	2.3526	5.3120	4.8785	6.5072
H14	2.1214	5.7449	3.4617	1.0937	4.2542	2.1225	4.2807	3.4520	5.5884	4.6291	2.3427	6.7704	4.2384		5.3120	2.3526	6.5072	4.8785
H15	3.4575	4.0605	2.1233	4.2578	1.0961	4.2854	2.1144	3.5442	2.7086	4.4398	4.2365	4.9332	2.3526	5.3120		5.3517	2.6379	5.5112
H16	3.4575	4.0605	4.2578	2.1233	4.2854	1.0961	3.5442	2.1144	4.4398	2.7086	4.2365	4.9332	5.3120	2.3526	5.3517		5.5112	2.6379
H17	5.2585	2.2358	4.2846	5.4307	2.8790	4.7244	2.2276	3.4024	1.0892	3.3620	6.2707	2.6823	4.8785	6.5072	2.6379	5.5112		4.3751
H18	5.2585	2.2358	5.4307	4.2846	4.7244	2.8790	3.4024	2.2276	3.3620	1.0892	6.2707	2.6823	6.5072	4.8785	5.5112	2.6379	4.3751

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.716	C1	C3	H13	115.626
C1	C4	C6	128.716	C1	C4	H14	115.626
C2	C9	C7	108.637	C2	C9	H17	126.169
C2	C10	C8	108.637	C2	C10	H18	126.169
C3	C1	C4	129.798	C3	C1	H11	115.101
C3	C5	C7	129.081	C3	C5	H15	115.561
C4	C1	H11	115.101	C4	C6	C8	129.081
C4	C6	H16	115.561	C5	C3	H13	115.658
C5	C7	C8	127.304	C5	C7	C9	126.254
C6	C4	H14	115.658	C6	C8	C7	127.304
C6	C8	C10	126.254	C7	C5	H15	115.359
C7	C8	C10	106.442	C7	C9	H17	125.195
C8	C6	H16	115.359	C8	C7	C9	106.442
C8	C10	H18	125.195	C9	C2	C10	109.844
C9	C2	H12	125.078	C10	C2	H12	125.078

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.158
2	C	-0.180
3	C	-0.191
4	C	-0.191
5	C	-0.177
6	C	-0.177
7	C	0.041
8	C	0.041
9	C	-0.212
10	C	-0.212
11	H	0.182
12	H	0.174
13	H	0.179
14	H	0.179
15	H	0.182
16	H	0.182
17	H	0.169
18	H	0.169

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	-0.904	0.904
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.289	0.000	0.000
y	0.000	-51.621	0.000
z	0.000	0.000	-52.234

Traceless
	x	y	z
x	-12.361	0.000	0.000
y	0.000	6.641	0.000
z	0.000	0.000	5.721

Polar
3z²-r²	11.442
x²-y²	-12.668
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	6.333	0.000	0.000
y	0.000	18.524	0.000
z	0.000	0.000	27.724

<r²> (average value of r²) Å²

<r²>	371.127
(<r²>)^1/2	19.265

All results from a given calculation for C₁₀H₈ (Azulene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)