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 M06-2X/3-21G*

	hartrees
Energy at 0K	-383.532595
Energy at 298.15K	-383.540781
HF Energy	-383.532595
Nuclear repulsion energy	453.554445

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3110	2.99
2	A₁	3249	3078	3.92
3	A₁	3191	3023	3.21
4	A₁	3172	3004	3.74
5	A₁	3140	2974	3.34
6	A₁	1665	1577	69.27
7	A₁	1610	1525	7.62
8	A₁	1511	1432	4.82
9	A₁	1452	1375	115.49
10	A₁	1325	1255	1.94
11	A₁	1283	1215	4.49
12	A₁	1107	1048	5.24
13	A₁	979	927	1.18
14	A₁	941	892	1.77
15	A₁	857	812	9.03
16	A₁	685	649	1.87
17	A₁	417	395	1.49
18	A₂	1049	994	0.00
19	A₂	915	867	0.00
20	A₂	850	805	0.00
21	A₂	726	687	0.00
22	A₂	435	412	0.00
23	A₂	160	151	0.00
24	B₁	1072	1015	0.09
25	B₁	1025	971	10.37
26	B₁	1005	952	0.36
27	B₁	825	782	139.38
28	B₁	765	725	14.64
29	B₁	638	604	3.30
30	B₁	599	567	12.74
31	B₁	321	304	14.54
32	B₁	169	160	2.16
33	B₂	3275	3102	2.95
34	B₂	3187	3019	15.78
35	B₂	3170	3003	0.30
36	B₂	1671	1583	1.96
37	B₂	1538	1456	13.73
38	B₂	1529	1449	12.28
39	B₂	1456	1380	0.07
40	B₂	1377	1304	2.72
41	B₂	1358	1286	2.03
42	B₂	1262	1196	3.27
43	B₂	1197	1133	0.06
44	B₂	1095	1037	0.78
45	B₂	954	903	17.40
46	B₂	691	654	5.25
47	B₂	497	471	4.86
48	B₂	338	320	0.80

Unscaled Zero Point Vibrational Energy (zpe) 32506.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 30790.0 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 M06-2X/3-21G*

A	B	C
0.09476	0.04186	0.02903

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.708
C3	1.265	-1.907
C4	-1.265	-1.907
C5	1.597	-0.553
C6	-1.597	-0.553
C7	0.754	0.550
C8	-0.754	0.550
C9	1.153	1.900
C10	-1.153	1.900
H11	0.000	-3.583
H12	0.000	3.788
H13	2.103	-2.597
H14	-2.103	-2.597
H15	2.662	-0.324
H16	-2.662	-0.324
H17	2.176	2.245
H18	-2.176	2.245

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2043	1.3952	1.3952	2.5155	2.5155	3.1375	3.1375	4.5449	4.5449	1.0871	6.2839	2.1058	2.1058	3.4353	3.4353	5.2167	5.2167
C2	5.2043		4.7860	4.7860	3.6312	3.6312	2.2866	2.2866	1.4079	1.4079	6.2914	1.0795	5.7069	5.7069	4.0350	4.0350	2.2243	2.2243
C3	1.3952	4.7860		2.5299	1.3949	3.1666	2.5096	3.1800	3.8093	4.5105	2.0995	5.8341	1.0855	3.4382	2.1112	4.2338	4.2514	5.3929
C4	1.3952	4.7860	2.5299		3.1666	1.3949	3.1800	2.5096	4.5105	3.8093	2.0995	5.8341	3.4382	1.0855	4.2338	2.1112	5.3929	4.2514
C5	2.5155	3.6312	1.3949	3.1666		3.1944	1.3880	2.5966	2.4929	3.6851	3.4256	4.6251	2.1058	4.2276	1.0887	4.2651	2.8572	4.6972
C6	2.5155	3.6312	3.1666	1.3949	3.1944		2.5966	1.3880	3.6851	2.4929	3.4256	4.6251	4.2276	2.1058	4.2651	1.0887	4.6972	2.8572
C7	3.1375	2.2866	2.5096	3.1800	1.3880	2.5966		1.5076	1.4084	2.3366	4.2009	3.3249	3.4236	4.2501	2.0985	3.5256	2.2129	3.3848
C8	3.1375	2.2866	3.1800	2.5096	2.5966	1.3880	1.5076		2.3366	1.4084	4.2009	3.3249	4.2501	3.4236	3.5256	2.0985	3.3848	2.2129
C9	4.5449	1.4079	3.8093	4.5105	2.4929	3.6851	1.4084	2.3366		2.3058	5.6032	2.2119	4.5964	5.5522	2.6879	4.4159	1.0794	3.3464
C10	4.5449	1.4079	4.5105	3.8093	3.6851	2.4929	2.3366	1.4084	2.3058		5.6032	2.2119	5.5522	4.5964	4.4159	2.6879	3.3464	1.0794
H11	1.0871	6.2914	2.0995	2.0995	3.4256	3.4256	4.2009	4.2009	5.6032	5.6032		7.3710	2.3232	2.3232	4.2077	4.2077	6.2213	6.2213
H12	6.2839	1.0795	5.8341	5.8341	4.6251	4.6251	3.3249	3.3249	2.2119	2.2119	7.3710		6.7222	6.7222	4.8984	4.8984	2.6670	2.6670
H13	2.1058	5.7069	1.0855	3.4382	2.1058	4.2276	3.4236	4.2501	4.5964	5.5522	2.3232	6.7222		4.2068	2.3401	5.2793	4.8427	6.4619
H14	2.1058	5.7069	3.4382	1.0855	4.2276	2.1058	4.2501	3.4236	5.5522	4.5964	2.3232	6.7222	4.2068		5.2793	2.3401	6.4619	4.8427
H15	3.4353	4.0350	2.1112	4.2338	1.0887	4.2651	2.0985	3.5256	2.6879	4.4159	4.2077	4.8984	2.3401	5.2793		5.3235	2.6152	5.4775
H16	3.4353	4.0350	4.2338	2.1112	4.2651	1.0887	3.5256	2.0985	4.4159	2.6879	4.2077	4.8984	5.2793	2.3401	5.3235		5.4775	2.6152
H17	5.2167	2.2243	4.2514	5.3929	2.8572	4.6972	2.2129	3.3848	1.0794	3.3464	6.2213	2.6670	4.8427	6.4619	2.6152	5.4775		4.3512
H18	5.2167	2.2243	5.3929	4.2514	4.6972	2.8572	3.3848	2.2129	3.3464	1.0794	6.2213	2.6670	6.4619	4.8427	5.4775	2.6152	4.3512

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.733	C1	C3	H13	115.620
C1	C4	C6	128.733	C1	C4	H14	115.620
C2	C9	C7	108.565	C2	C9	H17	126.327
C2	C10	C8	108.565	C2	C10	H18	126.327
C3	C1	C4	130.095	C3	C1	H11	114.952
C3	C5	C7	128.799	C3	C5	H15	115.892
C4	C1	H11	114.952	C4	C6	C8	128.799
C4	C6	H16	115.892	C5	C3	H13	115.647
C5	C7	C8	127.421	C5	C7	C9	126.117
C6	C4	H14	115.647	C6	C8	C7	127.421
C6	C8	C10	126.117	C7	C5	H15	115.309
C7	C8	C10	106.462	C7	C9	H17	125.108
C8	C6	H16	115.309	C8	C7	C9	106.462
C8	C10	H18	125.108	C9	C2	C10	109.946
C9	C2	H12	125.027	C10	C2	H12	125.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.217
3	C	-0.215
4	C	-0.215
5	C	-0.195
6	C	-0.195
7	C	-0.027
8	C	-0.027
9	C	-0.202
10	C	-0.202
11	H	0.219
12	H	0.204
13	H	0.214
14	H	0.214
15	H	0.218
16	H	0.218
17	H	0.197
18	H	0.197

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	-1.316	1.316
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.482	0.000	0.000
y	0.000	-49.566	0.000
z	0.000	0.000	-50.558

Traceless
	x	y	z
x	-15.421	0.000	0.000
y	0.000	8.454	0.000
z	0.000	0.000	6.967

Polar
3z²-r²	13.933
x²-y²	-15.916
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	3.556	0.000	0.000
y	0.000	16.233	0.000
z	0.000	0.000	24.615

<r²> (average value of r²) Å²

<r²>	366.185
(<r²>)^1/2	19.136

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-383.532739
Energy at 298.15K	-383.540948
HF Energy	-383.532739
Nuclear repulsion energy	453.547623

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3304	3129	6.56
2	A'	3285	3112	2.77
3	A'	3258	3086	1.18
4	A'	3233	3063	11.92
5	A'	3206	3036	4.15
6	A'	3181	3013	4.03
7	A'	3119	2954	3.46
8	A'	3102	2938	3.88
9	A'	1677	1589	23.10
10	A'	1670	1582	47.32
11	A'	1616	1531	6.02
12	A'	1542	1461	21.79
13	A'	1537	1456	4.71
14	A'	1513	1433	7.48
15	A'	1459	1382	0.26
16	A'	1445	1369	114.06
17	A'	1375	1302	2.08
18	A'	1362	1290	2.87
19	A'	1325	1255	0.92
20	A'	1284	1216	5.32
21	A'	1257	1190	3.32
22	A'	1202	1138	0.14
23	A'	1106	1048	5.59
24	A'	1095	1037	0.81
25	A'	983	931	1.09
26	A'	963	912	17.80
27	A'	944	894	1.76
28	A'	857	812	9.34
29	A'	700	663	4.77
30	A'	686	649	2.15
31	A'	500	473	4.91
32	A'	419	397	1.54
33	A'	346	328	0.80
34	A"	1080	1023	0.23
35	A"	1035	981	0.02
36	A"	1017	963	1.35
37	A"	1002	949	5.36
38	A"	917	868	0.47
39	A"	852	807	28.19
40	A"	831	787	117.31
41	A"	773	732	11.33
42	A"	723	684	0.06
43	A"	640	606	2.92
44	A"	597	565	12.62
45	A"	436	413	0.00
46	A"	309	293	16.10
47	A"	177	167	1.58
48	A"	161	153	0.05

Unscaled Zero Point Vibrational Energy (zpe) 32548.3 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 30829.7 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 M06-2X/3-21G*

A	B	C
0.09473	0.04187	0.02904

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.017	-1.469
C2	-2.189	1.595
C3	2.286	-0.100
C4	0.797	-2.146
C5	1.387	0.966
C6	-0.494	-1.617
C7	0.000	0.933
C8	-0.889	-0.286
C9	-0.857	2.051
C10	-2.214	0.187
H11	2.897	-2.109
H12	-3.062	2.231
H13	3.338	0.171
H14	0.861	-3.229
H15	1.829	1.961
H16	-1.305	-2.343
H17	-0.533	3.080
H18	-3.096	-0.436

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2037	1.3951	1.3956	2.5151	2.5156	3.1370	3.1376	4.5444	4.5445	1.0875	6.2840	2.1056	2.1060	3.4351	3.4357	5.2156	5.2169
C2	5.2037		4.7851	4.7855	3.6309	3.6316	2.2865	2.2864	1.4076	1.4073	6.2912	1.0804	5.7072	5.7071	4.0348	4.0358	2.2249	2.2238
C3	1.3951	4.7851		2.5302	1.3944	3.1670	2.5089	3.1804	3.8088	4.5098	2.0997	5.8341	1.0862	3.4383	2.1110	4.2343	4.2501	5.3927
C4	1.3956	4.7855	2.5302		3.1669	1.3944	3.1801	2.5094	4.5103	3.8091	2.1002	5.8344	3.4386	1.0856	4.2342	2.1111	5.3924	4.2517
C5	2.5151	3.6309	1.3944	3.1669		3.1954	1.3877	2.5977	2.4928	3.6847	3.4255	4.6255	2.1065	4.2279	1.0888	4.2660	2.8563	4.6972
C6	2.5156	3.6316	3.1670	1.3944	3.1954		2.5978	1.3883	3.6859	2.4935	3.4259	4.6263	4.2285	2.1057	4.2661	1.0887	4.6979	2.8579
C7	3.1370	2.2865	2.5089	3.1801	1.3877	2.5978		1.5090	1.4083	2.3365	4.2008	3.3255	3.4240	4.2505	2.0983	3.5268	2.2124	3.3851
C8	3.1376	2.2864	3.1804	2.5094	2.5977	1.3883	1.5090		2.3372	1.4078	4.2014	3.3254	4.2514	3.4238	3.5268	2.0987	3.3856	2.2124
C9	4.5444	1.4076	3.8088	4.5103	2.4928	3.6859	1.4083	2.3372		2.3051	5.6032	2.2122	4.5970	5.5524	2.6880	4.4167	1.0796	3.3459
C10	4.5445	1.4073	4.5098	3.8091	3.6847	2.4935	2.3365	1.4078	2.3051		5.6033	2.2120	5.5524	4.5970	4.4155	2.6892	3.3462	1.0797
H11	1.0875	6.2912	2.0997	2.1002	3.4255	3.4259	4.2008	4.2014	5.6032	5.6033		7.3716	2.3225	2.3233	4.2076	4.2083	6.2204	6.2219
H12	6.2840	1.0804	5.8341	5.8344	4.6255	4.6263	3.3255	3.3254	2.2122	2.2120	7.3716		6.7233	6.7232	4.8989	4.8997	2.6682	2.6666
H13	2.1056	5.7072	1.0862	3.4386	2.1065	4.2285	3.4240	4.2514	4.5970	5.5524	2.3225	6.7233		4.2067	2.3408	5.2802	4.8423	6.4626
H14	2.1060	5.7071	3.4383	1.0856	4.2279	2.1057	4.2505	3.4238	5.5524	4.5970	2.3233	6.7232	4.2067		5.2796	2.3404	6.4618	4.8438
H15	3.4351	4.0348	2.1110	4.2342	1.0888	4.2661	2.0983	3.5268	2.6880	4.4155	4.2076	4.8989	2.3408	5.2796		5.3245	2.6141	5.4776
H16	3.4357	4.0358	4.2343	2.1111	4.2660	1.0887	3.5268	2.0987	4.4167	2.6892	4.2083	4.8997	5.2802	2.3404	5.3245		5.4785	2.6165
H17	5.2156	2.2249	4.2501	5.3924	2.8563	4.6979	2.2124	3.3856	1.0796	3.3462	6.2204	2.6682	4.8423	6.4618	2.6141	5.4785		4.3513
H18	5.2169	2.2238	5.3927	4.2517	4.6972	2.8579	3.3851	2.2124	3.3459	1.0797	6.2219	2.6666	6.4626	4.8438	5.4776	2.6165	4.3513

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.749	C1	C3	H13	115.563
C1	C4	C6	128.749	C1	C4	H14	115.588
C2	C9	C7	108.578	C2	C9	H17	126.389
C2	C10	C8	108.627	C2	C10	H18	126.299
C3	C1	C4	130.098	C3	C1	H11	114.951
C3	C5	C7	128.794	C3	C5	H15	115.897
C4	C1	H11	114.950	C4	C6	C8	128.789
C4	C6	H16	115.916	C5	C3	H13	115.687
C5	C7	C8	127.430	C5	C7	C9	126.138
C6	C4	H14	115.663	C6	C8	C7	127.390
C6	C8	C10	126.198	C7	C5	H15	115.308
C7	C8	C10	106.413	C7	C9	H17	125.033
C8	C6	H16	115.295	C8	C7	C9	106.432
C8	C10	H18	125.074	C9	C2	C10	109.950
C9	C2	H12	125.023	C10	C2	H12	125.027

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.217
3	C	-0.215
4	C	-0.215
5	C	-0.196
6	C	-0.196
7	C	-0.026
8	C	-0.026
9	C	-0.202
10	C	-0.202
11	H	0.219
12	H	0.204
13	H	0.214
14	H	0.214
15	H	0.218
16	H	0.218
17	H	0.197
18	H	0.197

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

	x	y	z	Total
	1.063	-0.774	0.000	1.314
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.203	0.467	0.000
y	0.467	-49.911	0.000
z	0.000	0.000	-65.483

Traceless
	x	y	z
x	7.494	0.467	0.000
y	0.467	7.933	0.000
z	0.000	0.000	-15.426

Polar
3z²-r²	-30.853
x²-y²	-0.293
xy	0.467
xz	0.000
yz	0.000

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

	x	y	z
x	21.710	-3.984	0.000
y	-3.984	19.136	0.000
z	0.000	0.000	3.557

<r²> (average value of r²) Å²

<r²>	366.187
(<r²>)^1/2	19.136

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: M06-2X/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: M06-2X/3-21G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)