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/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.821093
Energy at 298.15K	-385.829220
HF Energy	-385.821093
Nuclear repulsion energy	456.345810

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3109	9.85
2	A₁	3225	3085	5.11
3	A₁	3203	3064	18.27
4	A₁	3175	3037	4.52
5	A₁	3162	3025	0.40
6	A₁	1675	1602	80.08
7	A₁	1604	1534	5.48
8	A₁	1504	1439	34.01
9	A₁	1445	1383	117.06
10	A₁	1317	1260	4.37
11	A₁	1258	1204	0.36
12	A₁	1083	1036	8.15
13	A₁	977	934	3.27
14	A₁	922	882	3.69
15	A₁	839	802	9.12
16	A₁	691	661	1.24
17	A₁	413	395	2.06
18	A₂	1013	969	0.00
19	A₂	898	859	0.00
20	A₂	806	771	0.00
21	A₂	731	699	0.00
22	A₂	431	412	0.00
23	A₂	160	153	0.00
24	B₁	1036	991	0.21
25	B₁	985	942	5.46
26	B₁	951	909	0.07
27	B₁	792	758	122.69
28	B₁	748	715	0.52
29	B₁	618	591	0.65
30	B₁	578	553	12.53
31	B₁	316	302	12.57
32	B₁	166	158	2.00
33	B₂	3240	3099	10.92
34	B₂	3194	3055	24.92
35	B₂	3163	3026	11.91
36	B₂	1669	1597	7.69
37	B₂	1549	1482	8.27
38	B₂	1498	1433	9.46
39	B₂	1436	1373	0.07
40	B₂	1336	1278	4.92
41	B₂	1327	1270	0.60
42	B₂	1226	1173	5.30
43	B₂	1180	1129	0.31
44	B₂	1067	1021	0.55
45	B₂	963	922	15.58
46	B₂	707	677	2.41
47	B₂	490	469	3.22
48	B₂	338	323	0.96

Unscaled Zero Point Vibrational Energy (zpe) 32176.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 30779.6 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/aug-cc-pVTZ

A	B	C
0.09614	0.04233	0.02939

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.483
C2	0.000	2.687
C3	1.257	-1.896
C4	-1.257	-1.896
C5	1.584	-0.548
C6	-1.584	-0.548
C7	0.744	0.550
C8	-0.744	0.550
C9	1.142	1.887
C10	-1.142	1.887
H11	0.000	-3.566
H12	0.000	3.767
H13	2.094	-2.583
H14	-2.094	-2.583
H15	2.645	-0.321
H16	-2.645	-0.321
H17	2.163	2.232
H18	-2.163	2.232

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1694	1.3871	1.3871	2.5004	2.5004	3.1220	3.1220	4.5165	4.5165	1.0836	6.2493	2.0959	2.0959	3.4162	3.4162	5.1874	5.1874
C2	5.1694		4.7517	4.7517	3.6022	3.6022	2.2632	2.2632	1.3938	1.3938	6.2531	1.0798	5.6702	5.6702	4.0054	4.0054	2.2106	2.2106
C3	1.3871	4.7517		2.5136	1.3867	3.1445	2.4983	3.1595	3.7846	4.4791	2.0906	5.8001	1.0827	3.4201	2.0994	4.2078	4.2262	5.3606
C4	1.3871	4.7517	2.5136		3.1445	1.3867	3.1595	2.4983	4.4791	3.7846	2.0906	5.8001	3.4201	1.0827	4.2078	2.0994	5.3606	4.2262
C5	2.5004	3.6022	1.3867	3.1445		3.1687	1.3823	2.5742	2.4754	3.6554	3.4086	4.5966	2.0972	4.2031	1.0849	4.2356	2.8400	4.6664
C6	2.5004	3.6022	3.1445	1.3867	3.1687		2.5742	1.3823	3.6554	2.4754	3.4086	4.5966	4.2031	2.0972	4.2356	1.0849	4.6664	2.8400
C7	3.1220	2.2632	2.4983	3.1595	1.3823	2.5742		1.4883	1.3956	2.3120	4.1824	3.3022	3.4105	4.2264	2.0908	3.4993	2.2013	3.3593
C8	3.1220	2.2632	3.1595	2.4983	2.5742	1.3823	1.4883		2.3120	1.3956	4.1824	3.3022	4.2264	3.4105	3.4993	2.0908	3.3593	2.2013
C9	4.5165	1.3938	3.7846	4.4791	2.4754	3.6554	1.3956	2.3120		2.2831	5.5716	2.1990	4.5702	5.5178	2.6714	4.3835	1.0784	3.3228
C10	4.5165	1.3938	4.4791	3.7846	3.6554	2.4754	2.3120	1.3956	2.2831		5.5716	2.1990	5.5178	4.5702	4.3835	2.6714	3.3228	1.0784
H11	1.0836	6.2531	2.0906	2.0906	3.4086	3.4086	4.1824	4.1824	5.5716	5.5716		7.3329	2.3131	2.3131	4.1868	4.1868	6.1888	6.1888
H12	6.2493	1.0798	5.8001	5.8001	4.5966	4.5966	3.3022	3.3022	2.1990	2.1990	7.3329		6.6856	6.6856	4.8687	4.8687	2.6523	2.6523
H13	2.0959	5.6702	1.0827	3.4201	2.0972	4.2031	3.4105	4.2264	4.5702	5.5178	2.3131	6.6856		4.1871	2.3282	5.2509	4.8153	6.4268
H14	2.0959	5.6702	3.4201	1.0827	4.2031	2.0972	4.2264	3.4105	5.5178	4.5702	2.3131	6.6856	4.1871		5.2509	2.3282	6.4268	4.8153
H15	3.4162	4.0054	2.0994	4.2078	1.0849	4.2356	2.0908	3.4993	2.6714	4.3835	4.1868	4.8687	2.3282	5.2509		5.2903	2.5980	5.4442
H16	3.4162	4.0054	4.2078	2.0994	4.2356	1.0849	3.4993	2.0908	4.3835	2.6714	4.1868	4.8687	5.2509	2.3282	5.2903		5.4442	2.5980
H17	5.1874	2.2106	4.2262	5.3606	2.8400	4.6664	2.2013	3.3593	1.0784	3.3228	6.1888	2.6523	4.8153	6.4268	2.5980	5.4442		4.3267
H18	5.1874	2.2106	5.3606	4.2262	4.6664	2.8400	3.3593	2.2013	3.3228	1.0784	6.1888	2.6523	6.4268	4.8153	5.4442	2.5980	4.3267

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.695	C1	C3	H13	115.577
C1	C4	C6	128.695	C1	C4	H14	115.577
C2	C9	C7	108.464	C2	C9	H17	126.336
C2	C10	C8	108.464	C2	C10	H18	126.336
C3	C1	C4	129.934	C3	C1	H11	115.033
C3	C5	C7	128.906	C3	C5	H15	115.761
C4	C1	H11	115.033	C4	C6	C8	128.906
C4	C6	H16	115.761	C5	C3	H13	115.727
C5	C7	C8	127.432	C5	C7	C9	126.022
C6	C4	H14	115.727	C6	C8	C7	127.432
C6	C8	C10	126.022	C7	C5	H15	115.333
C7	C8	C10	106.546	C7	C9	H17	125.200
C8	C6	H16	115.333	C8	C7	C9	106.546
C8	C10	H18	125.200	C9	C2	C10	109.980
C9	C2	H12	125.010	C10	C2	H12	125.010

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.330
2	C	-0.584
3	C	-0.357
4	C	-0.357
5	C	-0.871
6	C	-0.871
7	C	1.296
8	C	1.296
9	C	-1.362
10	C	-1.362
11	H	0.465
12	H	0.499
13	H	0.400
14	H	0.400
15	H	0.267
16	H	0.267
17	H	0.602
18	H	0.602

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	-1.238	1.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.932	0.000	0.000
y	0.000	-50.880	0.000
z	0.000	0.000	-51.946

Traceless
	x	y	z
x	-12.519	0.000	0.000
y	0.000	7.059	0.000
z	0.000	0.000	5.459

Polar
3z²-r²	10.919
x²-y²	-13.052
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	9.912	0.000	0.000
y	0.000	19.172	0.000
z	0.000	0.000	28.479

<r²> (average value of r²) Å²

<r²>	362.502
(<r²>)^1/2	19.039

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.821120
Energy at 298.15K	-385.829264
HF Energy	-385.821120
Nuclear repulsion energy	456.359169

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3246	3105	8.23
2	A'	3235	3095	10.76
3	A'	3217	3078	6.36
4	A'	3199	3060	16.15
5	A'	3190	3052	28.39
6	A'	3172	3035	7.08
7	A'	3168	3031	7.44
8	A'	3161	3024	0.54
9	A'	1675	1603	80.22
10	A'	1669	1597	7.89
11	A'	1604	1534	5.08
12	A'	1547	1480	8.59
13	A'	1504	1438	31.91
14	A'	1498	1433	9.46
15	A'	1447	1384	119.25
16	A'	1436	1374	0.29
17	A'	1338	1279	4.97
18	A'	1327	1270	0.71
19	A'	1317	1260	4.34
20	A'	1260	1205	0.38
21	A'	1226	1173	5.15
22	A'	1180	1129	0.30
23	A'	1083	1036	8.20
24	A'	1067	1021	0.53
25	A'	977	935	3.22
26	A'	964	922	15.33
27	A'	921	881	3.74
28	A'	839	802	8.95
29	A'	706	675	2.31
30	A'	691	661	1.17
31	A'	490	468	3.17
32	A'	413	395	2.03
33	A'	337	323	0.96
34	A"	1037	992	0.03
35	A"	1017	973	1.72
36	A"	996	953	3.04
37	A"	972	930	0.42
38	A"	889	851	0.12
39	A"	816	780	14.54
40	A"	798	763	105.82
41	A"	749	716	4.13
42	A"	736	705	0.16
43	A"	620	593	0.64
44	A"	582	557	11.90
45	A"	430	411	0.00
46	A"	318	304	12.18
47	A"	171	163	1.89
48	A"	157	150	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32193.9 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 30796.7 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 wB97X-D/aug-cc-pVTZ

A	B	C
0.09613	0.04234	0.02939

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.127	-1.358
C2	-2.206	1.619
C3	2.332	-0.092
C4	0.805	-2.136
C5	1.282	1.024
C6	-0.406	-1.708
C7	0.000	0.886
C8	-0.924	-0.280
C9	-1.005	2.075
C10	-2.165	0.074
H11	2.972	-2.037
H12	-3.137	2.166
H13	3.341	0.304
H14	0.991	-3.202
H15	1.729	2.010
H16	-1.224	-2.418
H17	-0.649	3.092
H18	-3.058	-0.530

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2573	1.2825	1.5343	2.5275	2.5570	3.0922	3.2365	4.6472	4.5252	1.0837	6.3349	2.0583	2.1661	3.3919	3.5151	5.2453	5.2507
C2	5.2573		4.8497	4.8123	3.5386	3.7828	2.3246	2.2909	1.2847	1.5450	6.3385	1.0798	5.7007	5.7845	3.9547	4.1545	2.1434	2.3113
C3	1.2825	4.8497		2.5512	1.5321	3.1790	2.5287	3.2617	3.9787	4.5002	2.0473	5.9166	1.0841	3.3869	2.1871	4.2492	4.3619	5.4074
C4	1.5343	4.8123	2.5512		3.1953	1.2834	3.1270	2.5361	4.5827	3.7017	2.1700	5.8343	3.5195	1.0827	4.2478	2.0482	5.4260	4.1827
C5	2.5275	3.5386	1.5321	3.1953		3.2113	1.2895	2.5631	2.5171	3.5759	3.4961	4.5643	2.1810	4.2360	1.0830	4.2578	2.8298	4.6097
C6	2.5570	3.7828	3.1790	1.2834	3.2113		2.6258	1.5193	3.8301	2.5046	3.3938	4.7402	4.2529	2.0450	4.2877	1.0835	4.8063	2.9020
C7	3.0922	2.3246	2.5287	3.1270	1.2895	2.6258		1.4882	1.5566	2.3126	4.1685	3.3880	3.3913	4.2066	2.0624	3.5237	2.2995	3.3698
C8	3.2365	2.2909	3.2617	2.5361	2.5631	1.5193	1.4882		2.3563	1.2905	4.2743	3.2984	4.3053	3.4937	3.5054	2.1589	3.3833	2.1479
C9	4.6472	1.2847	3.9787	4.5827	2.5171	3.8301	1.5566	2.3563		2.3127	5.7204	2.1338	4.6929	5.6417	2.7350	4.4982	1.0776	3.3163
C10	4.5252	1.5450	4.5002	3.7017	3.5759	2.5046	2.3126	1.2905	2.3127		5.5543	2.3066	5.5111	4.5491	4.3492	2.6640	3.3772	1.0777
H11	1.0837	6.3385	2.0473	2.1700	3.4961	3.3938	4.1685	4.2743	5.7204	5.5543		7.4152	2.3697	2.2989	4.2336	4.2137	6.2785	6.2154
H12	6.3349	1.0798	5.9166	5.8343	4.5643	4.7402	3.3880	3.2984	2.1338	2.3066	7.4152		6.7401	6.7717	4.8685	4.9673	2.6542	2.6973
H13	2.0583	5.7007	1.0841	3.5195	2.1810	4.2529	3.3913	4.3053	4.6929	5.5111	2.3697	6.7401		4.2212	2.3471	5.3153	4.8677	6.4529
H14	2.1661	5.7845	3.3869	1.0827	4.2360	2.0450	4.2066	3.4937	5.6417	4.5491	2.2989	6.7717	4.2212		5.2645	2.3496	6.5043	4.8508
H15	3.3919	3.9547	2.1871	4.2478	1.0830	4.2877	2.0624	3.5054	2.7350	4.3492	4.2336	4.8685	2.3471	5.2645		5.3229	2.6129	5.4192
H16	3.5151	4.1545	4.2492	2.0482	4.2578	1.0835	3.5237	2.1589	4.4982	2.6640	4.2137	4.9673	5.3153	2.3496	5.3229		5.5400	2.6319
H17	5.2453	2.1434	4.3619	5.4260	2.8298	4.8063	2.2995	3.3833	1.0776	3.3772	6.2785	2.6542	4.8677	6.5043	2.6129	5.5400		4.3496
H18	5.2507	2.3113	5.4074	4.1827	4.6097	2.9020	3.3698	2.1479	3.3163	1.0777	6.2154	2.6973	6.4529	4.8508	5.4192	2.6319	4.3496

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	127.571	C1	C3	H13	120.622
C1	C4	C6	130.104	C1	C4	H14	110.539
C2	C9	C7	109.424	C2	C9	H17	130.066
C2	C10	C8	107.449	C2	C10	H18	122.581
C3	C1	C4	129.625	C3	C1	H11	119.584
C3	C5	C7	127.118	C3	C5	H15	112.376
C4	C1	H11	110.792	C4	C6	C8	129.417
C4	C6	H16	119.613	C5	C3	H13	111.808
C5	C7	C8	134.533	C5	C7	C9	124.087
C6	C4	H14	119.357	C6	C8	C7	121.633
C6	C8	C10	125.900	C7	C5	H15	120.506
C7	C8	C10	112.467	C7	C9	H17	120.510
C8	C6	H16	110.970	C8	C7	C9	101.380
C8	C10	H18	129.970	C9	C2	C10	109.280
C9	C2	H12	128.740	C10	C2	H12	121.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.322
2	C	-0.574
3	C	-0.366
4	C	-0.368
5	C	-0.863
6	C	-0.855
7	C	1.296
8	C	1.290
9	C	-1.362
10	C	-1.359
11	H	0.461
12	H	0.493
13	H	0.405
14	H	0.406
15	H	0.258
16	H	0.251
17	H	0.605
18	H	0.602

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

	x	y	z	Total
	0.999	-0.736	0.000	1.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.579	0.518	0.000
y	0.518	-51.255	0.000
z	0.000	0.000	-63.931

Traceless
	x	y	z
x	6.014	0.518	0.000
y	0.518	6.501	0.000
z	0.000	0.000	-12.514

Polar
3z²-r²	-25.029
x²-y²	-0.324
xy	0.518
xz	0.000
yz	0.000

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

	x	y	z
x	25.187	-4.450	0.000
y	-4.450	22.459	0.000
z	0.000	0.000	9.912

<r²> (average value of r²) Å²

<r²>	362.468
(<r²>)^1/2	19.039

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)