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/cc-pVDZ

	hartrees
Energy at 0K	-385.717233
Energy at 298.15K	-385.725332
HF Energy	-385.717233
Nuclear repulsion energy	454.352761

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3271	3116	13.64
2	A₁	3246	3092	4.62
3	A₁	3220	3068	23.69
4	A₁	3193	3041	4.92
5	A₁	3179	3028	0.60
6	A₁	1684	1605	81.62
7	A₁	1610	1534	5.12
8	A₁	1512	1440	40.02
9	A₁	1450	1381	114.19
10	A₁	1319	1257	2.64
11	A₁	1263	1203	0.65
12	A₁	1089	1038	10.20
13	A₁	978	932	3.02
14	A₁	917	874	3.41
15	A₁	836	797	8.28
16	A₁	690	657	1.21
17	A₁	413	394	1.97
18	A₂	1011	963	0.00
19	A₂	892	849	0.00
20	A₂	801	763	0.00
21	A₂	721	687	0.00
22	A₂	430	410	0.00
23	A₂	161	153	0.00
24	B₁	1031	982	0.26
25	B₁	982	935	5.76
26	B₁	946	901	0.09
27	B₁	786	749	143.78
28	B₁	744	709	0.22
29	B₁	616	586	0.96
30	B₁	576	548	11.76
31	B₁	313	298	13.21
32	B₁	167	159	2.31
33	B₂	3259	3104	12.30
34	B₂	3211	3059	28.75
35	B₂	3179	3028	15.53
36	B₂	1676	1597	7.70
37	B₂	1561	1487	7.65
38	B₂	1501	1430	9.39
39	B₂	1439	1371	0.30
40	B₂	1338	1274	4.03
41	B₂	1331	1268	1.84
42	B₂	1234	1175	6.02
43	B₂	1185	1128	0.35
44	B₂	1072	1022	0.80
45	B₂	980	933	16.78
46	B₂	717	683	2.00
47	B₂	492	469	3.42
48	B₂	338	322	0.92

Unscaled Zero Point Vibrational Energy (zpe) 32278.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 30748.2 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/cc-pVDZ

A	B	C
0.09534	0.04194	0.02913

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.701
C3	1.263	-1.906
C4	-1.263	-1.906
C5	1.591	-0.551
C6	-1.591	-0.551
C7	0.747	0.553
C8	-0.747	0.553
C9	1.147	1.897
C10	-1.147	1.897
H11	0.000	-3.584
H12	0.000	3.785
H13	2.104	-2.594
H14	-2.104	-2.594
H15	2.656	-0.323
H16	-2.656	-0.323
H17	2.172	2.244
H18	-2.172	2.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1971	1.3946	1.3946	2.5134	2.5134	3.1393	3.1393	4.5407	4.5407	1.0877	6.2810	2.1063	2.1063	3.4322	3.4322	5.2142	5.2142
C2	5.1971		4.7766	4.7766	3.6203	3.6203	2.2742	2.2742	1.4002	1.4002	6.2849	1.0838	5.6979	5.6979	4.0246	4.0246	2.2197	2.2197
C3	1.3946	4.7766		2.5266	1.3939	3.1599	2.5121	3.1758	3.8047	4.5022	2.1007	5.8288	1.0868	3.4371	2.1085	4.2270	4.2479	5.3872
C4	1.3946	4.7766	2.5266		3.1599	1.3939	3.1758	2.5121	4.5022	3.8047	2.1007	5.8288	3.4371	1.0868	4.2270	2.1085	5.3872	4.2479
C5	2.5134	3.6203	1.3939	3.1599		3.1829	1.3897	2.5859	2.4883	3.6730	3.4253	4.6184	2.1067	4.2228	1.0889	4.2537	2.8546	4.6879
C6	2.5134	3.6203	3.1599	1.3939	3.1829		2.5859	1.3897	3.6730	2.4883	3.4253	4.6184	4.2228	2.1067	4.2537	1.0889	4.6879	2.8546
C7	3.1393	2.2742	2.5121	3.1758	1.3897	2.5859		1.4941	1.4026	2.3224	4.2038	3.3170	3.4273	4.2466	2.1003	3.5140	2.2115	3.3737
C8	3.1393	2.2742	3.1758	2.5121	2.5859	1.3897	1.4941		2.3224	1.4026	4.2038	3.3170	4.2466	3.4273	3.5140	2.1003	3.3737	2.2115
C9	4.5407	1.4002	3.8047	4.5022	2.4883	3.6730	1.4026	2.3224		2.2933	5.5999	2.2084	4.5925	5.5445	2.6846	4.4034	1.0826	3.3369
C10	4.5407	1.4002	4.5022	3.8047	3.6730	2.4883	2.3224	1.4026	2.2933		5.5999	2.2084	5.5445	4.5925	4.4034	2.6846	3.3369	1.0826
H11	1.0877	6.2849	2.1007	2.1007	3.4253	3.4253	4.2038	4.2038	5.5999	5.5999		7.3687	2.3252	2.3252	4.2061	4.2061	6.2196	6.2196
H12	6.2810	1.0838	5.8288	5.8288	4.6184	4.6184	3.3170	3.3170	2.2084	2.2084	7.3687		6.7171	6.7171	4.8914	4.8914	2.6631	2.6631
H13	2.1063	5.6979	1.0868	3.4371	2.1067	4.2228	3.4273	4.2466	4.5925	5.5445	2.3252	6.7171		4.2081	2.3378	5.2745	4.8388	6.4572
H14	2.1063	5.6979	3.4371	1.0868	4.2228	2.1067	4.2466	3.4273	5.5445	4.5925	2.3252	6.7171	4.2081		5.2745	2.3378	6.4572	4.8388
H15	3.4322	4.0246	2.1085	4.2270	1.0889	4.2537	2.1003	3.5140	2.6846	4.4034	4.2061	4.8914	2.3378	5.2745		5.3123	2.6119	5.4682
H16	3.4322	4.0246	4.2270	2.1085	4.2537	1.0889	3.5140	2.1003	4.4034	2.6846	4.2061	4.8914	5.2745	2.3378	5.3123		5.4682	2.6119
H17	5.2142	2.2197	4.2479	5.3872	2.8546	4.6879	2.2115	3.3737	1.0826	3.3369	6.2196	2.6631	4.8388	6.4572	2.6119	5.4682		4.3444
H18	5.2142	2.2197	5.3872	4.2479	4.6879	2.8546	3.3737	2.2115	3.3369	1.0826	6.2196	2.6631	6.4572	4.8388	5.4682	2.6119	4.3444

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.675	C1	C3	H13	115.616
C1	C4	C6	128.675	C1	C4	H14	115.616
C2	C9	C7	108.471	C2	C9	H17	126.299
C2	C10	C8	108.471	C2	C10	H18	126.299
C3	C1	C4	129.882	C3	C1	H11	115.059
C3	C5	C7	128.967	C3	C5	H15	115.714
C4	C1	H11	115.059	C4	C6	C8	128.967
C4	C6	H16	115.714	C5	C3	H13	115.709
C5	C7	C8	127.416	C5	C7	C9	126.031
C6	C4	H14	115.709	C6	C8	C7	127.416
C6	C8	C10	126.031	C7	C5	H15	115.319
C7	C8	C10	106.553	C7	C9	H17	125.230
C8	C6	H16	115.319	C8	C7	C9	106.553
C8	C10	H18	125.230	C9	C2	C10	109.953
C9	C2	H12	125.023	C10	C2	H12	125.023

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.069
2	C	-0.151
3	C	-0.294
4	C	-0.294
5	C	0.135
6	C	0.135
7	C	-0.199
8	C	-0.199
9	C	-0.142
10	C	-0.142
11	H	0.154
12	H	0.154
13	H	0.152
14	H	0.152
15	H	0.155
16	H	0.155
17	H	0.150
18	H	0.150

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	-1.349	1.349
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.745	0.000	0.000
y	0.000	-50.596	0.000
z	0.000	0.000	-51.838

Traceless
	x	y	z
x	-13.528	0.000	0.000
y	0.000	7.696	0.000
z	0.000	0.000	5.833

Polar
3z²-r²	11.665
x²-y²	-14.149
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	9.169	0.000	0.000
y	0.000	18.696	0.000
z	0.000	0.000	28.098

<r²> (average value of r²) Å²

<r²>	365.511
(<r²>)^1/2	19.118

Conformer 2 (CS)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-385.717301
Energy at 298.15K	-385.725417
HF Energy	-385.717301
Nuclear repulsion energy	454.349819

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3109	10.61
2	A'	3252	3098	12.56
3	A'	3236	3082	6.80
4	A'	3215	3063	21.18
5	A'	3205	3053	33.40
6	A'	3188	3037	8.20
7	A'	3185	3034	9.28
8	A'	3177	3027	0.81
9	A'	1685	1605	81.96
10	A'	1676	1597	7.74
11	A'	1610	1533	5.02
12	A'	1560	1486	7.87
13	A'	1511	1439	39.45
14	A'	1500	1429	9.50
15	A'	1452	1383	114.93
16	A'	1439	1370	0.65
17	A'	1339	1275	4.40
18	A'	1330	1267	1.66
19	A'	1319	1256	2.60
20	A'	1263	1203	0.64
21	A'	1233	1175	5.83
22	A'	1185	1128	0.34
23	A'	1088	1037	10.23
24	A'	1072	1022	0.78
25	A'	979	933	16.10
26	A'	978	932	3.51
27	A'	916	873	3.51
28	A'	837	797	8.13
29	A'	716	682	1.93
30	A'	690	658	1.13
31	A'	492	468	3.38
32	A'	413	393	1.95
33	A'	338	322	0.93
34	A"	1032	983	0.00
35	A"	1012	964	1.10
36	A"	992	945	4.00
37	A"	963	918	0.47
38	A"	882	841	0.12
39	A"	808	769	9.57
40	A"	790	753	130.95
41	A"	745	710	3.51
42	A"	718	684	0.13
43	A"	617	588	0.92
44	A"	580	553	11.64
45	A"	430	410	0.00
46	A"	316	301	12.89
47	A"	171	163	2.16
48	A"	159	151	0.01

Unscaled Zero Point Vibrational Energy (zpe) 32277.3 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 30747.4 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/cc-pVDZ

A	B	C
0.09533	0.04195	0.02913

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.134	-1.363
C2	-2.212	1.623
C3	2.340	-0.093
C4	0.807	-2.142
C5	1.286	1.026
C6	-0.407	-1.712
C7	0.000	0.887
C8	-0.928	-0.280
C9	-1.008	2.080
C10	-2.173	0.075
H11	2.981	-2.043
H12	-3.145	2.172
H13	3.350	0.305
H14	0.993	-3.210
H15	1.734	2.014
H16	-1.227	-2.423
H17	-0.650	3.099
H18	-3.067	-0.529

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2736	1.2863	1.5393	2.5349	2.5651	3.1013	3.2484	4.6609	4.5406	1.0856	6.3532	2.0639	2.1718	3.4006	3.5246	5.2592	5.2682
C2	5.2736		4.8650	4.8260	3.5490	3.7929	2.3317	2.2959	1.2885	1.5487	6.3567	1.0818	5.7170	5.7996	3.9656	4.1644	2.1487	2.3160
C3	1.2863	4.8650		2.5589	1.5370	3.1884	2.5368	3.2734	3.9908	4.5155	2.0525	5.9337	1.0861	3.3960	2.1925	4.2603	4.3735	5.4248
C4	1.5393	4.8260	2.5589		3.2037	1.2872	3.1346	2.5448	4.5950	3.7135	2.1761	5.8500	3.5294	1.0846	4.2581	2.0530	5.4392	4.1963
C5	2.5349	3.5490	1.5370	3.2037		3.2192	1.2933	2.5706	2.5241	3.5869	3.5056	4.5764	2.1868	4.2463	1.0851	4.2672	2.8365	4.6228
C6	2.5651	3.7929	3.1884	1.2872	3.2192		2.6313	1.5243	3.8396	2.5125	3.4034	4.7523	4.2645	2.0499	4.2976	1.0852	4.8171	2.9119
C7	3.1013	2.3317	2.5368	3.1346	1.2933	2.6313		1.4914	1.5613	2.3196	4.1796	3.3970	3.4007	4.2161	2.0678	3.5303	2.3050	3.3788
C8	3.2484	2.2959	3.2734	2.5448	2.5706	1.5243	1.4914		2.3612	1.2940	4.2880	3.3053	4.3185	3.5038	3.5143	2.1636	3.3900	2.1537
C9	4.6609	1.2885	3.9908	4.5950	2.5241	3.8396	1.5613	2.3612		2.3188	5.7361	2.1389	4.7057	5.6557	2.7422	4.5081	1.0795	3.3242
C10	4.5406	1.5487	4.5155	3.7135	3.5869	2.5125	2.3196	1.2940	2.3188		5.5714	2.3114	5.5279	4.5620	4.3613	2.6709	3.3852	1.0797
H11	1.0856	6.3567	2.0525	2.1761	3.5056	3.4034	4.1796	4.2880	5.7361	5.5714		7.4353	2.3766	2.3053	4.2443	4.2247	6.2944	6.2346
H12	6.3532	1.0818	5.9337	5.8500	4.5764	4.7523	3.3970	3.3053	2.1389	2.3114	7.4353		6.7581	6.7888	4.8810	4.9791	2.6607	2.7024
H13	2.0639	5.7170	1.0861	3.5294	2.1868	4.2645	3.4007	4.3185	4.7057	5.5279	2.3766	6.7581		4.2326	2.3528	5.3286	4.8798	6.4719
H14	2.1718	5.7996	3.3960	1.0846	4.2463	2.0499	4.2161	3.5038	5.6557	4.5620	2.3053	6.7888	4.2326		5.2768	2.3552	6.5194	4.8655
H15	3.4006	3.9656	2.1925	4.2581	1.0851	4.2976	2.0678	3.5143	2.7422	4.3613	4.2443	4.8810	2.3528	5.2768		5.3343	2.6193	5.4333
H16	3.5246	4.1644	4.2603	2.0530	4.2672	1.0852	3.5303	2.1636	4.5081	2.6709	4.2247	4.9791	5.3286	2.3552	5.3343		5.5515	2.6407
H17	5.2592	2.1487	4.3735	5.4392	2.8365	4.8171	2.3050	3.3900	1.0795	3.3852	6.2944	2.6607	4.8798	6.5194	2.6193	5.5515		4.3593
H18	5.2682	2.3160	5.4248	4.1963	4.6228	2.9119	3.3788	2.1537	3.3242	1.0797	6.2346	2.7024	6.4719	4.8655	5.4333	2.6407	4.3593

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	127.525	C1	C3	H13	120.670
C1	C4	C6	130.112	C1	C4	H14	110.527
C2	C9	C7	109.436	C2	C9	H17	130.082
C2	C10	C8	107.395	C2	C10	H18	122.554
C3	C1	C4	129.589	C3	C1	H11	119.602
C3	C5	C7	127.135	C3	C5	H15	112.333
C4	C1	H11	110.809	C4	C6	C8	129.493
C4	C6	H16	119.612	C5	C3	H13	111.805
C5	C7	C8	134.645	C5	C7	C9	124.044
C6	C4	H14	119.361	C6	C8	C7	121.500
C6	C8	C10	125.927	C7	C5	H15	120.531
C7	C8	C10	112.572	C7	C9	H17	120.483
C8	C6	H16	110.895	C8	C7	C9	101.311
C8	C10	H18	130.052	C9	C2	C10	109.287
C9	C2	H12	128.747	C10	C2	H12	121.966

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.083
2	C	-0.130
3	C	-0.293
4	C	-0.294
5	C	0.410
6	C	0.410
7	C	-0.354
8	C	-0.356
9	C	-0.268
10	C	-0.268
11	H	0.153
12	H	0.154
13	H	0.152
14	H	0.152
15	H	0.155
16	H	0.155
17	H	0.152
18	H	0.152

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

	x	y	z	Total
	1.086	0.804	0.000	1.351
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.404	-0.600	0.000
y	-0.600	-51.038	0.000
z	0.000	0.000	-64.746

Traceless
	x	y	z
x	6.488	-0.600	0.000
y	-0.600	7.037	0.000
z	0.000	0.000	-13.525

Polar
3z²-r²	-27.049
x²-y²	-0.366
xy	-0.600
xz	0.000
yz	0.000

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

	x	y	z
x	24.767	4.498	-0.001
y	4.498	22.031	0.000
z	-0.001	0.000	9.184

<r²> (average value of r²) Å²

<r²>	365.503
(<r²>)^1/2	19.118

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)