CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-383.572027
Energy at 298.15K	-383.580235
HF Energy	-383.572027
Nuclear repulsion energy	454.338704

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3295	3123	8.49
2	A₁	3267	3096	3.09
3	A₁	3224	3056	14.88
4	A₁	3193	3027	4.06
5	A₁	3182	3016	0.14
6	A₁	1676	1588	66.48
7	A₁	1619	1535	6.28
8	A₁	1517	1438	4.04
9	A₁	1455	1379	127.13
10	A₁	1327	1257	1.67
11	A₁	1296	1229	6.76
12	A₁	1106	1048	7.25
13	A₁	981	930	1.70
14	A₁	953	903	2.01
15	A₁	862	817	10.11
16	A₁	685	650	2.28
17	A₁	426	403	1.84
18	A₂	1037	983	0.00
19	A₂	910	863	0.00
20	A₂	833	789	0.00
21	A₂	721	684	0.00
22	A₂	438	415	0.00
23	A₂	161	152	0.00
24	B₁	1064	1008	0.06
25	B₁	1005	953	10.96
26	B₁	983	932	0.21
27	B₁	809	766	161.69
28	B₁	759	719	1.58
29	B₁	639	606	3.94
30	B₁	597	566	13.64
31	B₁	313	297	15.68
32	B₁	169	161	2.23
33	B₂	3280	3109	5.14
34	B₂	3215	3047	17.76
35	B₂	3183	3017	7.75
36	B₂	1675	1588	1.92
37	B₂	1544	1463	25.86
38	B₂	1537	1457	0.65
39	B₂	1462	1386	0.13
40	B₂	1389	1317	1.09
41	B₂	1369	1298	3.88
42	B₂	1263	1197	4.06
43	B₂	1202	1139	0.11
44	B₂	1097	1039	1.09
45	B₂	979	928	17.63
46	B₂	716	678	3.59
47	B₂	507	481	4.03
48	B₂	348	330	0.82

Unscaled Zero Point Vibrational Energy (zpe) 32633.5 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 30930.1 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 wB97X-D/3-21G*

A	B	C
0.09511	0.04201	0.02914

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.491
C2	0.000	2.703
C3	1.262	-1.903
C4	-1.262	-1.903
C5	1.594	-0.552
C6	-1.594	-0.552
C7	0.752	0.548
C8	-0.752	0.548
C9	1.149	1.897
C10	-1.149	1.897
H11	0.000	-3.578
H12	0.000	3.783
H13	2.100	-2.593
H14	-2.100	-2.593
H15	2.658	-0.326
H16	-2.658	-0.326
H17	2.171	2.243
H18	-2.171	2.243

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1942	1.3920	1.3920	2.5094	2.5094	3.1304	3.1304	4.5355	4.5355	1.0869	6.2742	2.1027	2.1027	3.4275	3.4275	5.2082	5.2082
C2	5.1942		4.7761	4.7761	3.6250	3.6250	2.2827	2.2827	1.4042	1.4042	6.2810	1.0800	5.6973	5.6973	4.0304	4.0304	2.2191	2.2191
C3	1.3920	4.7761		2.5236	1.3907	3.1588	2.5036	3.1721	3.8014	4.5002	2.0968	5.8247	1.0856	3.4320	2.1057	4.2247	4.2449	5.3830
C4	1.3920	4.7761	2.5236		3.1588	1.3907	3.1721	2.5036	4.5002	3.8014	2.0968	5.8247	3.4320	1.0856	4.2247	2.1057	5.3830	4.2449
C5	2.5094	3.6250	1.3907	3.1588		3.1874	1.3856	2.5908	2.4891	3.6773	3.4193	4.6195	2.1021	4.2199	1.0878	4.2574	2.8548	4.6892
C6	2.5094	3.6250	3.1588	1.3907	3.1874		2.5908	1.3856	3.6773	2.4891	3.4193	4.6195	4.2199	2.1021	4.2574	1.0878	4.6892	2.8548
C7	3.1304	2.2827	2.5036	3.1721	1.3856	2.5908		1.5035	1.4060	2.3309	4.1936	3.3215	3.4180	4.2424	2.0971	3.5199	2.2109	3.3788
C8	3.1304	2.2827	3.1721	2.5036	2.5908	1.3856	1.5035		2.3309	1.4060	4.1936	3.3215	4.2424	3.4180	3.5199	2.0971	3.3788	2.2109
C9	4.5355	1.4042	3.8014	4.5002	2.4891	3.6773	1.4060	2.3309		2.2988	5.5937	2.2093	4.5889	5.5420	2.6866	4.4087	1.0788	3.3384
C10	4.5355	1.4042	4.5002	3.8014	3.6773	2.4891	2.3309	1.4060	2.2988		5.5937	2.2093	5.5420	4.5889	4.4087	2.6866	3.3384	1.0788
H11	1.0869	6.2810	2.0968	2.0968	3.4193	3.4193	4.1936	4.1936	5.5937	5.5937		7.3610	2.3197	2.3197	4.1992	4.1992	6.2127	6.2127
H12	6.2742	1.0800	5.8247	5.8247	4.6195	4.6195	3.3215	3.3215	2.2093	2.2093	7.3610		6.7131	6.7131	4.8944	4.8944	2.6617	2.6617
H13	2.1027	5.6973	1.0856	3.4320	2.1021	4.2199	3.4180	4.2424	4.5889	5.5420	2.3197	6.7131		4.2004	2.3338	5.2701	4.8366	6.4521
H14	2.1027	5.6973	3.4320	1.0856	4.2199	2.1021	4.2424	3.4180	5.5420	4.5889	2.3197	6.7131	4.2004		5.2701	2.3338	6.4521	4.8366
H15	3.4275	4.0304	2.1057	4.2247	1.0878	4.2574	2.0971	3.5199	2.6866	4.4087	4.1992	4.8944	2.3338	5.2701		5.3155	2.6156	5.4699
H16	3.4275	4.0304	4.2247	2.1057	4.2574	1.0878	3.5199	2.0971	4.4087	2.6866	4.1992	4.8944	5.2701	2.3338	5.3155		5.4699	2.6156
H17	5.2082	2.2191	4.2449	5.3830	2.8548	4.6892	2.2109	3.3788	1.0788	3.3384	6.2127	2.6617	4.8366	6.4521	2.6156	5.4699		4.3418
H18	5.2082	2.2191	5.3830	4.2449	4.6892	2.8548	3.3788	2.2109	3.3384	1.0788	6.2127	2.6617	6.4521	4.8366	5.4699	2.6156	4.3418

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.783	C1	C3	H13	115.584
C1	C4	C6	128.783	C1	C4	H14	115.584
C2	C9	C7	108.635	C2	C9	H17	126.188
C2	C10	C8	108.635	C2	C10	H18	126.188
C3	C1	C4	130.047	C3	C1	H11	114.977
C3	C5	C7	128.776	C3	C5	H15	115.797
C4	C1	H11	114.977	C4	C6	C8	128.776
C4	C6	H16	115.797	C5	C3	H13	115.633
C5	C7	C8	127.418	C5	C7	C9	126.154
C6	C4	H14	115.633	C6	C8	C7	127.418
C6	C8	C10	126.154	C7	C5	H15	115.428
C7	C8	C10	106.428	C7	C9	H17	125.176
C8	C6	H16	115.428	C8	C7	C9	106.428
C8	C10	H18	125.176	C9	C2	C10	109.873
C9	C2	H12	125.063	C10	C2	H12	125.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.224
3	C	-0.227
4	C	-0.227
5	C	-0.221
6	C	-0.221
7	C	0.004
8	C	0.004
9	C	-0.228
10	C	-0.228
11	H	0.229
12	H	0.214
13	H	0.223
14	H	0.223
15	H	0.230
16	H	0.230
17	H	0.207
18	H	0.207

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	-1.394	1.394
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.985	0.000	0.000
y	0.000	-48.817	0.000
z	0.000	0.000	-49.994

Traceless
	x	y	z
x	-15.579	0.000	0.000
y	0.000	8.673	0.000
z	0.000	0.000	6.907

Polar
3z²-r²	13.813
x²-y²	-16.168
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	3.572	0.000	0.000
y	0.000	16.283	0.000
z	0.000	0.000	24.647

<r²> (average value of r²) Å²

<r²>	364.663
(<r²>)^1/2	19.096

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-383.572079
Energy at 298.15K	-383.580302
HF Energy	-383.572079
Nuclear repulsion energy	454.323548

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3293	3121	7.18
2	A'	3280	3109	5.27
3	A'	3263	3093	3.89
4	A'	3221	3053	11.99
5	A'	3212	3045	21.09
6	A'	3193	3026	4.90
7	A'	3190	3024	4.19
8	A'	3179	3013	2.09
9	A'	1676	1589	45.95
10	A'	1676	1588	21.98
11	A'	1620	1536	6.19
12	A'	1544	1463	26.19
13	A'	1537	1457	0.37
14	A'	1518	1439	3.81
15	A'	1463	1387	0.60
16	A'	1456	1380	126.90
17	A'	1390	1317	1.06
18	A'	1370	1298	3.96
19	A'	1327	1258	1.55
20	A'	1297	1229	6.79
21	A'	1265	1199	3.92
22	A'	1204	1141	0.14
23	A'	1106	1049	7.15
24	A'	1098	1040	1.05
25	A'	982	930	2.51
26	A'	980	929	16.88
27	A'	953	903	1.99
28	A'	863	818	9.88
29	A'	716	679	3.49
30	A'	686	650	2.17
31	A'	507	481	4.01
32	A'	426	404	1.80
33	A'	351	333	0.84
34	A"	1064	1009	0.00
35	A"	1037	983	0.28
36	A"	1012	959	9.85
37	A"	993	941	0.55
38	A"	908	860	0.02
39	A"	837	793	1.24
40	A"	814	771	156.79
41	A"	760	720	6.72
42	A"	724	686	0.02
43	A"	640	606	3.78
44	A"	598	567	13.11
45	A"	437	414	0.00
46	A"	314	298	15.44
47	A"	171	162	2.14
48	A"	160	152	0.00

Unscaled Zero Point Vibrational Energy (zpe) 32654.8 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 30950.2 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 wB97X-D/3-21G*

A	B	C
0.09508	0.04201	0.02914

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.139	-1.357
C2	-2.222	1.620
C3	2.341	-0.086
C4	0.814	-2.141
C5	1.285	1.031
C6	-0.402	-1.716
C7	0.000	0.888
C8	-0.926	-0.285
C9	-1.017	2.082
C10	-2.174	0.066
H11	2.985	-2.038
H12	-3.156	2.162
H13	3.349	0.317
H14	1.008	-3.208
H15	1.733	2.019
H16	-1.222	-2.426
H17	-0.663	3.100
H18	-3.066	-0.539

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2808	1.2875	1.5392	2.5363	2.5661	3.1016	3.2477	4.6680	4.5424	1.0854	6.3585	2.0661	2.1687	3.4003	3.5271	5.2648	5.2691
C2	5.2808		4.8717	4.8340	3.5568	3.8005	2.3395	2.3042	1.2908	1.5548	6.3634	1.0800	5.7216	5.8091	3.9754	4.1681	2.1500	2.3186
C3	1.2875	4.8717		2.5603	1.5367	3.1907	2.5357	3.2737	3.9969	4.5180	2.0553	5.9393	1.0857	3.3947	2.1904	4.2631	4.3785	5.4261
C4	1.5392	4.8340	2.5603		3.2068	1.2882	3.1371	2.5445	4.6030	3.7154	2.1730	5.8553	3.5312	1.0843	4.2600	2.0563	5.4452	4.1979
C5	2.5363	3.5568	1.5367	3.2068		3.2236	1.2933	2.5739	2.5309	3.5918	3.5077	4.5836	2.1836	4.2478	1.0845	4.2707	2.8418	4.6261
C6	2.5661	3.8005	3.1907	1.2882	3.2236		2.6352	1.5239	3.8474	2.5135	3.4019	4.7568	4.2665	2.0528	4.3017	1.0851	4.8230	2.9125
C7	3.1016	2.3395	2.5357	3.1371	1.2933	2.6352		1.4953	1.5680	2.3247	4.1799	3.4037	3.3975	4.2186	2.0692	3.5327	2.3087	3.3822
C8	3.2477	2.3042	3.2737	2.5445	2.5739	1.5239	1.4953		2.3690	1.2964	4.2860	3.3109	4.3179	3.5050	3.5188	2.1612	3.3956	2.1546
C9	4.6680	1.2908	3.9969	4.6030	2.5309	3.8474	1.5680	2.3690		2.3246	5.7433	2.1410	4.7091	5.6643	2.7508	4.5128	1.0780	3.3273
C10	4.5424	1.5548	4.5180	3.7154	3.5918	2.5135	2.3247	1.2964	2.3246		5.5717	2.3147	5.5292	4.5660	4.3683	2.6680	3.3898	1.0779
H11	1.0854	6.3634	2.0553	2.1730	3.5077	3.4019	4.1799	4.2860	5.7433	5.5717		7.4400	2.3831	2.2971	4.2450	4.2249	6.3008	6.2337
H12	6.3585	1.0800	5.9393	5.8553	4.5836	4.7568	3.4037	3.3109	2.1410	2.3147	7.4400		6.7620	6.7957	4.8917	4.9793	2.6644	2.7031
H13	2.0661	5.7216	1.0857	3.5312	2.1836	4.2665	3.3975	4.3179	4.7091	5.5292	2.3831	6.7620		4.2317	2.3463	5.3314	4.8823	6.4721
H14	2.1687	5.8091	3.3947	1.0843	4.2478	2.0528	4.2186	3.5050	5.6643	4.5660	2.2971	6.7957	4.2317		5.2765	2.3634	6.5255	4.8704
H15	3.4003	3.9754	2.1904	4.2600	1.0845	4.3017	2.0692	3.5188	2.7508	4.3683	4.2450	4.8917	2.3463	5.2765		5.3376	2.6286	5.4384
H16	3.5271	4.1681	4.2631	2.0563	4.2707	1.0851	3.5327	2.1612	4.5128	2.6680	4.2249	4.9793	5.3314	2.3634	5.3376		5.5545	2.6381
H17	5.2648	2.1500	4.3785	5.4452	2.8418	4.8230	2.3087	3.3956	1.0780	3.3898	6.3008	2.6644	4.8823	6.5255	2.6286	5.5545		4.3615
H18	5.2691	2.3186	5.4261	4.1979	4.6261	2.9125	3.3822	2.1546	3.3273	1.0779	6.2337	2.7031	6.4721	4.8704	5.4384	2.6381	4.3615

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	127.585	C1	C3	H13	120.823
C1	C4	C6	130.124	C1	C4	H14	110.303
C2	C9	C7	109.465	C2	C9	H17	130.152
C2	C10	C8	107.487	C2	C10	H18	122.418
C3	C1	C4	129.629	C3	C1	H11	119.789
C3	C5	C7	127.068	C3	C5	H15	112.219
C4	C1	H11	110.583	C4	C6	C8	129.414
C4	C6	H16	119.846	C5	C3	H13	111.591
C5	C7	C8	134.610	C5	C7	C9	124.106
C6	C4	H14	119.573	C6	C8	C7	121.570
C6	C8	C10	125.868	C7	C5	H15	120.713
C7	C8	C10	112.562	C7	C9	H17	120.383
C8	C6	H16	110.740	C8	C7	C9	101.284
C8	C10	H18	130.095	C9	C2	C10	109.202
C9	C2	H12	128.916	C10	C2	H12	121.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.194
2	C	-0.224
3	C	-0.227
4	C	-0.227
5	C	-0.221
6	C	-0.221
7	C	0.004
8	C	0.004
9	C	-0.228
10	C	-0.228
11	H	0.229
12	H	0.214
13	H	0.224
14	H	0.224
15	H	0.230
16	H	0.230
17	H	0.207
18	H	0.207

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.126	0.820	0.000	1.393
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-49.584	-0.559	0.000
y	-0.559	-49.223	0.000
z	0.000	0.000	-64.985

Traceless
	x	y	z
x	7.520	-0.559	0.000
y	-0.559	8.061	0.000
z	0.000	0.000	-15.581

Polar
3z²-r²	-31.162
x²-y²	-0.361
xy	-0.559
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	21.743	3.980	0.000
y	3.980	19.183	0.000
z	0.000	0.000	3.572

<r²> (average value of r²) Å²

<r²>	364.680
(<r²>)^1/2	19.097

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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: wB97X-D/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)