CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-383.711551
Energy at 298.15K	-383.719699
HF Energy	-383.711551
Nuclear repulsion energy	452.939258

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3139	12.58
2	A₁	3235	3112	3.93
3	A₁	3186	3065	21.46
4	A₁	3154	3034	6.48
5	A₁	3145	3026	0.04
6	A₁	1628	1566	50.51
7	A₁	1594	1534	7.24
8	A₁	1498	1441	2.40
9	A₁	1429	1374	93.48
10	A₁	1306	1256	2.05
11	A₁	1272	1224	6.38
12	A₁	1094	1053	4.79
13	A₁	964	928	1.68
14	A₁	944	908	1.76
15	A₁	849	816	7.34
16	A₁	672	647	2.11
17	A₁	421	405	1.43
18	A₂	1011	972	0.00
19	A₂	887	853	0.00
20	A₂	813	782	0.00
21	A₂	712	685	0.00
22	A₂	434	417	0.00
23	A₂	162	156	0.00
24	B₁	1034	995	0.00
25	B₁	987	949	9.38
26	B₁	960	923	0.08
27	B₁	795	764	132.63
28	B₁	748	719	4.45
29	B₁	629	605	3.40
30	B₁	587	565	9.75
31	B₁	315	303	12.16
32	B₁	171	164	2.01
33	B₂	3250	3127	8.27
34	B₂	3176	3056	26.92
35	B₂	3147	3027	10.58
36	B₂	1646	1583	1.08
37	B₂	1529	1471	9.07
38	B₂	1519	1461	11.83
39	B₂	1449	1394	0.31
40	B₂	1374	1321	2.17
41	B₂	1364	1312	0.97
42	B₂	1266	1218	4.57
43	B₂	1200	1155	0.29
44	B₂	1085	1043	1.49
45	B₂	1031	991	13.53
46	B₂	755	726	0.76
47	B₂	511	492	1.99
48	B₂	345	332	0.81

Unscaled Zero Point Vibrational Energy (zpe) 32270.1 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 31043.9 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/3-21G*

A	B	C
0.09457	0.04171	0.02895

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.501
C2	0.000	2.713
C3	1.266	-1.910
C4	-1.266	-1.910
C5	1.599	-0.554
C6	-1.599	-0.554
C7	0.757	0.550
C8	-0.757	0.550
C9	1.153	1.904
C10	-1.153	1.904
H11	0.000	-3.589
H12	0.000	3.793
H13	2.105	-2.600
H14	-2.105	-2.600
H15	2.664	-0.329
H16	-2.664	-0.329
H17	2.175	2.252
H18	-2.175	2.252

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2139	1.3968	1.3968	2.5197	2.5197	3.1439	3.1439	4.5532	4.5532	1.0878	6.2945	2.1074	2.1074	3.4374	3.4374	5.2271	5.2271
C2	5.2139		4.7935	4.7935	3.6370	3.6370	2.2909	2.2909	1.4090	1.4090	6.3017	1.0806	5.7148	5.7148	4.0437	4.0437	2.2237	2.2237
C3	1.3968	4.7935		2.5317	1.3970	3.1698	2.5131	3.1853	3.8157	4.5166	2.1022	5.8426	1.0863	3.4408	2.1110	4.2363	4.2605	5.4006
C4	1.3968	4.7935	2.5317		3.1698	1.3970	3.1853	2.5131	4.5166	3.8157	2.1022	5.8426	3.4408	1.0863	4.2363	2.1110	5.4006	4.2605
C5	2.5197	3.6370	1.3970	3.1698		3.1980	1.3889	2.6015	2.4975	3.6898	3.4305	4.6320	2.1080	4.2318	1.0887	4.2692	2.8642	4.7029
C6	2.5197	3.6370	3.1698	1.3970	3.1980		2.6015	1.3889	3.6898	2.4975	3.4305	4.6320	4.2318	2.1080	4.2692	1.0887	4.7029	2.8642
C7	3.1439	2.2909	2.5131	3.1853	1.3889	2.6015		1.5130	1.4102	2.3407	4.2079	3.3300	3.4271	4.2562	2.1007	3.5320	2.2154	3.3898
C8	3.1439	2.2909	3.1853	2.5131	2.6015	1.3889	1.5130		2.3407	1.4102	4.2079	3.3300	4.2562	3.4271	3.5320	2.1007	3.3898	2.2154
C9	4.5532	1.4090	3.8157	4.5166	2.4975	3.6898	1.4102	2.3407		2.3068	5.6123	2.2140	4.6032	5.5589	2.6958	4.4226	1.0797	3.3469
C10	4.5532	1.4090	4.5166	3.8157	3.6898	2.4975	2.3407	1.4102	2.3068		5.6123	2.2140	5.5589	4.6032	4.4226	2.6958	3.3469	1.0797
H11	1.0878	6.3017	2.1022	2.1022	3.4305	3.4305	4.2079	4.2079	5.6123	5.6123		7.3823	2.3257	2.3257	4.2101	4.2101	6.2327	6.2327
H12	6.2945	1.0806	5.8426	5.8426	4.6320	4.6320	3.3300	3.3300	2.2140	2.2140	7.3823		6.7312	6.7312	4.9084	4.9084	2.6662	2.6662
H13	2.1074	5.7148	1.0863	3.4408	2.1080	4.2318	3.4271	4.2562	4.6032	5.5589	2.3257	6.7312		4.2102	2.3389	5.2825	4.8525	6.4703
H14	2.1074	5.7148	3.4408	1.0863	4.2318	2.1080	4.2562	3.4271	5.5589	4.6032	2.3257	6.7312	4.2102		5.2825	2.3389	6.4703	4.8525
H15	3.4374	4.0437	2.1110	4.2363	1.0887	4.2692	2.1007	3.5320	2.6958	4.4226	4.2101	4.9084	2.3389	5.2825		5.3285	2.6267	5.4848
H16	3.4374	4.0437	4.2363	2.1110	4.2692	1.0887	3.5320	2.1007	4.4226	2.6958	4.2101	4.9084	5.2825	2.3389	5.3285		5.4848	2.6267
H17	5.2271	2.2237	4.2605	5.4006	2.8642	4.7029	2.2154	3.3898	1.0797	3.3469	6.2327	2.6662	4.8525	6.4703	2.6267	5.4848		4.3508
H18	5.2271	2.2237	5.4006	4.2605	4.7029	2.8642	3.3898	2.2154	3.3469	1.0797	6.2327	2.6662	6.4703	4.8525	5.4848	2.6267	4.3508

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.809	C1	C3	H13	115.576
C1	C4	C6	128.809	C1	C4	H14	115.576
C2	C9	C7	108.707	C2	C9	H17	126.131
C2	C10	C8	108.707	C2	C10	H18	126.131
C3	C1	C4	129.976	C3	C1	H11	115.012
C3	C5	C7	128.861	C3	C5	H15	115.712
C4	C1	H11	115.012	C4	C6	C8	128.861
C4	C6	H16	115.712	C5	C3	H13	115.615
C5	C7	C8	127.342	C5	C7	C9	126.312
C6	C4	H14	115.615	C6	C8	C7	127.342
C6	C8	C10	126.312	C7	C5	H15	115.427
C7	C8	C10	106.346	C7	C9	H17	125.162
C8	C6	H16	115.427	C8	C7	C9	106.346
C8	C10	H18	125.162	C9	C2	C10	109.893
C9	C2	H12	125.054	C10	C2	H12	125.054

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.168
2	C	-0.188
3	C	-0.194
4	C	-0.194
5	C	-0.201
6	C	-0.201
7	C	0.019
8	C	0.019
9	C	-0.196
10	C	-0.196
11	H	0.197
12	H	0.180
13	H	0.192
14	H	0.192
15	H	0.197
16	H	0.197
17	H	0.173
18	H	0.173

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	-1.135	1.135
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.670	0.000	0.000
y	0.000	-49.877	0.000
z	0.000	0.000	-50.697

Traceless
	x	y	z
x	-14.383	0.000	0.000
y	0.000	7.806	0.000
z	0.000	0.000	6.577

Polar
3z²-r²	13.154
x²-y²	-14.793
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	3.590	0.000	0.000
y	0.000	16.504	0.000
z	0.000	0.000	25.000

<r²> (average value of r²) Å²

<r²>	367.107
(<r²>)^1/2	19.160

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)