CCCBDB calculation results Page

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

Energy calculated at MP3/TZVP

	hartrees
Energy at 0K	-384.790217
Energy at 298.15K
HF Energy	-383.392940
Nuclear repulsion energy	454.740260

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 MP3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3091	10.14
2	A₁	3276	3064	6.40
3	A₁	3248	3038	17.56
4	A₁	3219	3010	5.77
5	A₁	3208	3000	0.18
6	A₁	1671	1563	64.06
7	A₁	1619	1514	3.22
8	A₁	1522	1423	28.65
9	A₁	1467	1372	104.46
10	A₁	1328	1242	1.75
11	A₁	1267	1185	0.70
12	A₁	1104	1032	5.58
13	A₁	978	914	2.13
14	A₁	924	865	3.65
15	A₁	851	795	8.71
16	A₁	691	647	1.46
17	A₁	416	390	1.89
18	A₂	753	705	0.00
19	A₂	683	639	0.00
20	A₂	560	524	0.00
21	A₂	143	134	0.00
22	A₂	237i	222i	0.00
23	A₂	1045i	977i	0.00
24	B₁	767	717	5.20
25	B₁	752	703	19.32
26	B₁	716	670	0.00
27	B₁	655	613	0.85
28	B₁	615	575	114.68
29	B₁	174	163	12.40
30	B₁	139	130	1.04
31	B₁	408i	381i	12.70
32	B₁	1287i	1204i	0.56
33	B₂	3294	3081	9.64
34	B₂	3239	3029	26.97
35	B₂	3210	3002	11.43
36	B₂	1678	1569	2.86
37	B₂	1555	1454	6.85
38	B₂	1517	1419	8.28
39	B₂	1452	1358	0.06
40	B₂	1348	1261	4.59
41	B₂	1331	1245	1.21
42	B₂	1243	1162	2.45
43	B₂	1175	1099	0.01
44	B₂	1084	1014	1.15
45	B₂	871	815	10.09
46	B₂	556	520	0.92
47	B₂	338	316	0.38
48	B₂	210i	196i	38.04

Unscaled Zero Point Vibrational Energy (zpe) 28376.5 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 26537.7 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 MP3/TZVP

A	B	C
0.09527	0.04207	0.02918

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

Geometric Data calculated at MP3/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.494
C2	0.000	2.698
C3	1.263	-1.903
C4	-1.263	-1.903
C5	1.594	-0.550
C6	-1.594	-0.550
C7	0.749	0.551
C8	-0.749	0.551
C9	1.148	1.895
C10	-1.148	1.895
H11	0.000	-3.577
H12	0.000	3.777
H13	2.098	-2.590
H14	-2.098	-2.590
H15	2.655	-0.322
H16	-2.655	-0.322
H17	2.169	2.240
H18	-2.169	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		5.1915	1.3938	1.3938	2.5143	2.5143	3.1349	3.1349	4.5363	4.5363	1.0833	6.2704	2.1006	2.1006	3.4299	3.4299	5.2072	5.2072
C2	5.1915		4.7712	4.7712	3.6178	3.6178	2.2742	2.2742	1.4012	1.4012	6.2748	1.0789	5.6894	5.6894	4.0212	4.0212	2.2169	2.2169
C3	1.3938	4.7712		2.5251	1.3937	3.1615	2.5070	3.1728	3.7999	4.4987	2.0965	5.8186	1.0820	3.4305	2.1068	4.2246	4.2415	5.3800
C4	1.3938	4.7712	2.5251		3.1615	1.3937	3.1728	2.5070	4.4987	3.7999	2.0965	5.8186	3.4305	1.0820	4.2246	2.1068	5.3800	4.2415
C5	2.5143	3.6178	1.3937	3.1615		3.1890	1.3876	2.5887	2.4849	3.6741	3.4215	4.6108	2.1020	4.2192	1.0847	4.2556	2.8484	4.6849
C6	2.5143	3.6178	3.1615	1.3937	3.1890		2.5887	1.3876	3.6741	2.4849	3.4215	4.6108	4.2192	2.1020	4.2556	1.0847	4.6849	2.8484
C7	3.1349	2.2742	2.5070	3.1728	1.3876	2.5887		1.4977	1.4025	2.3252	4.1948	3.3120	3.4186	4.2393	2.0965	3.5140	2.2073	3.3719
C8	3.1349	2.2742	3.1728	2.5070	2.5887	1.3876	1.4977		2.3252	1.4025	4.1948	3.3120	4.2393	3.4186	3.5140	2.0965	3.3719	2.2073
C9	4.5363	1.4012	3.7999	4.4987	2.4849	3.6741	1.4025	2.3252		2.2967	5.5910	2.2045	4.5848	5.5371	2.6807	4.4025	1.0776	3.3355
C10	4.5363	1.4012	4.4987	3.7999	3.6741	2.4849	2.3252	1.4025	2.2967		5.5910	2.2045	5.5371	4.5848	4.4025	2.6807	3.3355	1.0776
H11	1.0833	6.2748	2.0965	2.0965	3.4215	3.4215	4.1948	4.1948	5.5910	5.5910		7.3537	2.3187	2.3187	4.2003	4.2003	6.2084	6.2084
H12	6.2704	1.0789	5.8186	5.8186	4.6108	4.6108	3.3120	3.3120	2.2045	2.2045	7.3537		6.7040	6.7040	4.8837	4.8837	2.6583	2.6583
H13	2.1006	5.6894	1.0820	3.4305	2.1020	4.2192	3.4186	4.2393	4.5848	5.5371	2.3187	6.7040		4.1967	2.3355	5.2669	4.8311	6.4457
H14	2.1006	5.6894	3.4305	1.0820	4.2192	2.1020	4.2393	3.4186	5.5371	4.5848	2.3187	6.7040	4.1967		5.2669	2.3355	6.4457	4.8311
H15	3.4299	4.0212	2.1068	4.2246	1.0847	4.2556	2.0965	3.5140	2.6807	4.4025	4.2003	4.8837	2.3355	5.2669		5.3102	2.6081	5.4626
H16	3.4299	4.0212	4.2246	2.1068	4.2556	1.0847	3.5140	2.0965	4.4025	2.6807	4.2003	4.8837	5.2669	2.3355	5.3102		5.4626	2.6081
H17	5.2072	2.2169	4.2415	5.3800	2.8484	4.6849	2.2073	3.3719	1.0776	3.3355	6.2084	2.6583	4.8311	6.4457	2.6081	5.4626		4.3384
H18	5.2072	2.2169	5.3800	4.2415	4.6849	2.8484	3.3719	2.2073	3.3355	1.0776	6.2084	2.6583	6.4457	4.8311	5.4626	2.6081	4.3384

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.839	C1	C3	H13	115.511
C1	C4	C6	128.839	C1	C4	H14	115.511
C2	C9	C7	108.409	C2	C9	H17	126.352
C2	C10	C8	108.409	C2	C10	H18	126.352
C3	C1	C4	129.876	C3	C1	H11	115.062
C3	C5	C7	128.674	C3	C5	H15	115.880
C4	C1	H11	115.062	C4	C6	C8	128.674
C4	C6	H16	115.880	C5	C3	H13	115.649
C5	C7	C8	127.548	C5	C7	C9	125.900
C6	C4	H14	115.649	C6	C8	C7	127.548
C6	C8	C10	125.900	C7	C5	H15	115.446
C7	C8	C10	106.552	C7	C9	H17	125.238
C8	C6	H16	115.446	C8	C7	C9	106.552
C8	C10	H18	125.238	C9	C2	C10	110.078
C9	C2	H12	124.961	C10	C2	H12	124.961

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP3/TZVP

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: MP3/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)