CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-384.988901
Energy at 298.15K	-384.996918
HF Energy	-383.405595
Nuclear repulsion energy	454.446202

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 MP2/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3094	4.24
2	A₁	3231	3067	5.45
3	A₁	3208	3046	16.92
4	A₁	3178	3017	3.26
5	A₁	3163	3003	0.24
6	A₁	1650	1566	23.77
7	A₁	1581	1501	4.96
8	A₁	1484	1409	25.32
9	A₁	1426	1354	61.44
10	A₁	1302	1236	0.09
11	A₁	1238	1175	0.75
12	A₁	1077	1023	4.85
13	A₁	961	913	1.73
14	A₁	910	864	3.60
15	A₁	837	795	4.49
16	A₁	677	643	0.96
17	A₁	403	382	1.18
18	A₂	966	917	0.00
19	A₂	866	822	0.00
20	A₂	773	734	0.00
21	A₂	700	665	0.00
22	A₂	421	400	0.00
23	A₂	156	148	0.00
24	B₁	969	920	0.00
25	B₁	949	901	5.93
26	B₁	915	869	0.56
27	B₁	774	735	114.50
28	B₁	737	700	4.32
29	B₁	589	559	0.04
30	B₁	555	527	5.11
31	B₁	310	294	10.03
32	B₁	167	159	2.11
33	B₂	3251	3087	6.23
34	B₂	3200	3038	18.88
35	B₂	3164	3004	12.05
36	B₂	1798	1707	18.09
37	B₂	1638	1556	2.85
38	B₂	1507	1431	0.61
39	B₂	1477	1402	4.34
40	B₂	1413	1342	3.92
41	B₂	1314	1247	6.14
42	B₂	1272	1207	7.07
43	B₂	1196	1135	0.03
44	B₂	1099	1043	7.54
45	B₂	1056	1003	1.97
46	B₂	776	737	0.00
47	B₂	496	471	1.66
48	B₂	326	310	0.86

Unscaled Zero Point Vibrational Energy (zpe) 32204.9 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 30578.6 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 MP2/cc-pVTZ

A	B	C
0.09518	0.04202	0.02915

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.498
C2	0.000	2.701
C3	1.264	-1.905
C4	-1.264	-1.905
C5	1.594	-0.549
C6	-1.594	-0.549
C7	0.749	0.552
C8	-0.749	0.552
C9	1.151	1.896
C10	-1.151	1.896
H11	0.000	-3.583
H12	0.000	3.782
H13	2.101	-2.592
H14	-2.101	-2.592
H15	2.656	-0.318
H16	-2.656	-0.318
H17	2.175	2.240
H18	-2.175	2.240

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1992	1.3959	1.3959	2.5183	2.5183	3.1409	3.1409	4.5428	4.5428	1.0848	6.2803	2.1032	2.1032	3.4365	3.4365	5.2132	5.2132
C2	5.1992		4.7763	4.7763	3.6198	3.6198	2.2756	2.2756	1.4043	1.4043	6.2840	1.0812	5.6948	5.6948	4.0207	4.0207	2.2229	2.2229
C3	1.3959	4.7763		2.5273	1.3960	3.1635	2.5107	3.1762	3.8032	4.5036	2.1005	5.8260	1.0831	3.4342	2.1117	4.2290	4.2439	5.3854
C4	1.3959	4.7763	2.5273		3.1635	1.3960	3.1762	2.5107	4.5036	3.8032	2.1005	5.8260	3.4342	1.0831	4.2290	2.1117	5.3854	4.2439
C5	2.5183	3.6198	1.3960	3.1635		3.1886	1.3882	2.5889	2.4851	3.6764	3.4275	4.6151	2.1051	4.2227	1.0866	4.2566	2.8484	4.6884
C6	2.5183	3.6198	3.1635	1.3960	3.1886		2.5889	1.3882	3.6764	2.4851	3.4275	4.6151	4.2227	2.1051	4.2566	1.0866	4.6884	2.8484
C7	3.1409	2.2756	2.5107	3.1762	1.3882	2.5889		1.4977	1.4031	2.3273	4.2024	3.3156	3.4226	4.2436	2.0961	3.5142	2.2093	3.3756
C8	3.1409	2.2756	3.1762	2.5107	2.5889	1.3882	1.4977		2.3273	1.4031	4.2024	3.3156	4.2436	3.4226	3.5142	2.0961	3.3756	2.2093
C9	4.5428	1.4043	3.8032	4.5036	2.4851	3.6764	1.4031	2.3273		2.3020	5.5990	2.2092	4.5878	5.5427	2.6771	4.4039	1.0796	3.3432
C10	4.5428	1.4043	4.5036	3.8032	3.6764	2.4851	2.3273	1.4031	2.3020		5.5990	2.2092	5.5427	4.5878	4.4039	2.6771	3.3432	1.0796
H11	1.0848	6.2840	2.1005	2.1005	3.4275	3.4275	4.2024	4.2024	5.5990	5.5990		7.3652	2.3231	2.3231	4.2093	4.2093	6.2157	6.2157
H12	6.2803	1.0812	5.8260	5.8260	4.6151	4.6151	3.3156	3.3156	2.2092	2.2092	7.3652		6.7115	6.7115	4.8848	4.8848	2.6659	2.6659
H13	2.1032	5.6948	1.0831	3.4342	2.1051	4.2227	3.4226	4.2436	4.5878	5.5427	2.3231	6.7115		4.2023	2.3412	5.2729	4.8324	6.4520
H14	2.1032	5.6948	3.4342	1.0831	4.2227	2.1051	4.2436	3.4226	5.5427	4.5878	2.3231	6.7115	4.2023		5.2729	2.3412	6.4520	4.8324
H15	3.4365	4.0207	2.1117	4.2290	1.0866	4.2566	2.0961	3.5142	2.6771	4.4039	4.2093	4.8848	2.3412	5.2729		5.3121	2.6023	5.4658
H16	3.4365	4.0207	4.2290	2.1117	4.2566	1.0866	3.5142	2.0961	4.4039	2.6771	4.2093	4.8848	5.2729	2.3412	5.3121		5.4658	2.6023
H17	5.2132	2.2229	4.2439	5.3854	2.8484	4.6884	2.2093	3.3756	1.0796	3.3432	6.2157	2.6659	4.8324	6.4520	2.6023	5.4658		4.3491
H18	5.2132	2.2229	5.3854	4.2439	4.6884	2.8484	3.3756	2.2093	3.3432	1.0796	6.2157	2.6659	6.4520	4.8324	5.4658	2.6023	4.3491

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.843	C1	C3	H13	115.505
C1	C4	C6	128.843	C1	C4	H14	115.505
C2	C9	C7	108.300	C2	C9	H17	126.496
C2	C10	C8	108.300	C2	C10	H18	126.496
C3	C1	C4	129.718	C3	C1	H11	115.141
C3	C5	C7	128.778	C3	C5	H15	115.993
C4	C1	H11	115.141	C4	C6	C8	128.778
C4	C6	H16	115.993	C5	C3	H13	115.653
C5	C7	C8	127.521	C5	C7	C9	125.824
C6	C4	H14	115.653	C6	C8	C7	127.521
C6	C8	C10	125.824	C7	C5	H15	115.229
C7	C8	C10	106.655	C7	C9	H17	125.204
C8	C6	H16	115.229	C8	C7	C9	106.655
C8	C10	H18	125.204	C9	C2	C10	110.089
C9	C2	H12	124.955	C10	C2	H12	124.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/cc-pVTZ

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: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)