CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.015677
Energy at 298.15K	-385.023677
HF Energy	-383.408711
Nuclear repulsion energy	454.341932

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3095	4.64
2	A₁	3221	3069	4.43
3	A₁	3199	3048	16.43
4	A₁	3170	3021	2.77
5	A₁	3155	3007	0.29
6	A₁	1645	1568	24.25
7	A₁	1575	1501	4.27
8	A₁	1478	1408	25.47
9	A₁	1422	1355	64.15
10	A₁	1297	1236	1.00
11	A₁	1235	1177	0.89
12	A₁	1074	1023	5.07
13	A₁	960	914	2.55
14	A₁	911	868	3.87
15	A₁	838	799	5.03
16	A₁	676	645	1.07
17	A₁	401	382	1.30
18	A₂	969	923	0.00
19	A₂	871	830	0.00
20	A₂	778	742	0.00
21	A₂	711	678	0.00
22	A₂	412	393	0.00
23	A₂	146	139	0.00
24	B₁	983	937	0.41
25	B₁	952	907	6.27
26	B₁	922	879	0.52
27	B₁	781	744	114.66
28	B₁	736	701	3.76
29	B₁	592	564	0.32
30	B₁	553	527	7.43
31	B₁	308	294	11.24
32	B₁	164	156	2.11
33	B₂	3239	3086	6.02
34	B₂	3190	3040	18.34
35	B₂	3156	3008	10.79
36	B₂	1801	1716	15.95
37	B₂	1634	1557	3.19
38	B₂	1503	1432	0.31
39	B₂	1471	1402	4.95
40	B₂	1410	1343	2.63
41	B₂	1311	1249	6.24
42	B₂	1269	1209	6.71
43	B₂	1192	1136	0.00
44	B₂	1096	1045	6.71
45	B₂	1053	1003	2.47
46	B₂	776	740	0.00
47	B₂	497	473	1.76
48	B₂	325	310	0.99

Unscaled Zero Point Vibrational Energy (zpe) 32153.5 cm^-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 30639.1 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/aug-cc-pVTZ

A	B	C
0.09517	0.04199	0.02914

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

Geometric Data calculated at MP2/aug-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	1.263	-1.905
C4	-1.263	-1.905
C5	1.594	-0.549
C6	-1.594	-0.549
C7	0.749	0.551
C8	-0.749	0.551
C9	1.150	1.896
C10	-1.150	1.896
H11	0.000	-3.583
H12	0.000	3.783
H13	2.101	-2.592
H14	-2.101	-2.592
H15	2.657	-0.319
H16	-2.657	-0.319
H17	2.174	2.239
H18	-2.174	2.239

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	1.3951	1.3951	2.5182	2.5182	3.1403	3.1403	4.5419	4.5419	1.0850	6.2807	2.1032	2.1032	3.4361	3.4361	5.2122	5.2122
C2	5.1992		4.7756	4.7756	3.6200	3.6200	2.2764	2.2764	1.4038	1.4038	6.2842	1.0816	5.6945	5.6945	4.0226	4.0226	2.2227	2.2227
C3	1.3951	4.7756		2.5252	1.3957	3.1623	2.5091	3.1748	3.8021	4.5014	2.1004	5.8257	1.0840	3.4331	2.1113	4.2280	4.2427	5.3834
C4	1.3951	4.7756	2.5252		3.1623	1.3957	3.1748	2.5091	4.5014	3.8021	2.1004	5.8257	3.4331	1.0840	4.2280	2.1113	5.3834	4.2427
C5	2.5182	3.6200	1.3957	3.1623		3.1887	1.3874	2.5890	2.4848	3.6752	3.4276	4.6156	2.1046	4.2224	1.0871	4.2574	2.8476	4.6876
C6	2.5182	3.6200	3.1623	1.3957	3.1887		2.5890	1.3874	3.6752	2.4848	3.4276	4.6156	4.2224	2.1046	4.2574	1.0871	4.6876	2.8476
C7	3.1403	2.2764	2.5091	3.1748	1.3874	2.5890		1.4984	1.4028	2.3267	4.2019	3.3169	3.4215	4.2430	2.0969	3.5156	2.2087	3.3755
C8	3.1403	2.2764	3.1748	2.5091	2.5890	1.3874	1.4984		2.3267	1.4028	4.2019	3.3169	4.2430	3.4215	3.5156	2.0969	3.3755	2.2087
C9	4.5419	1.4038	3.8021	4.5014	2.4848	3.6752	1.4028	2.3267		2.2997	5.5983	2.2096	4.5871	5.5413	2.6790	4.4043	1.0802	3.3417
C10	4.5419	1.4038	4.5014	3.8021	3.6752	2.4848	2.3267	1.4028	2.2997		5.5983	2.2096	5.5413	4.5871	4.4043	2.6790	3.3417	1.0802
H11	1.0850	6.2842	2.1004	2.1004	3.4276	3.4276	4.2019	4.2019	5.5983	5.5983		7.3658	2.3233	2.3233	4.2086	4.2086	6.2148	6.2148
H12	6.2807	1.0816	5.8257	5.8257	4.6156	4.6156	3.3169	3.3169	2.2096	2.2096	7.3658		6.7116	6.7116	4.8871	4.8871	2.6664	2.6664
H13	2.1032	5.6945	1.0840	3.4331	2.1046	4.2224	3.4215	4.2430	4.5871	5.5413	2.3233	6.7116		4.2022	2.3394	5.2728	4.8312	6.4508
H14	2.1032	5.6945	3.4331	1.0840	4.2224	2.1046	4.2430	3.4215	5.5413	4.5871	2.3233	6.7116	4.2022		5.2728	2.3394	6.4508	4.8312
H15	3.4361	4.0226	2.1113	4.2280	1.0871	4.2574	2.0969	3.5156	2.6790	4.4043	4.2086	4.8871	2.3394	5.2728		5.3137	2.6034	5.4665
H16	3.4361	4.0226	4.2280	2.1113	4.2574	1.0871	3.5156	2.0969	4.4043	2.6790	4.2086	4.8871	5.2728	2.3394	5.3137		5.4665	2.6034
H17	5.2122	2.2227	4.2427	5.3834	2.8476	4.6876	2.2087	3.3755	1.0802	3.3417	6.2148	2.6664	4.8312	6.4508	2.6034	5.4665		4.3482
H18	5.2122	2.2227	5.3834	4.2427	4.6876	2.8476	3.3755	2.2087	3.3417	1.0802	6.2148	2.6664	6.4508	4.8312	5.4665	2.6034	4.3482

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.928	C1	C3	H13	115.494
C1	C4	C6	128.928	C1	C4	H14	115.494
C2	C9	C7	108.409	C2	C9	H17	126.470
C2	C10	C8	108.409	C2	C10	H18	126.470
C3	C1	C4	129.645	C3	C1	H11	115.177
C3	C5	C7	128.724	C3	C5	H15	115.947
C4	C1	H11	115.177	C4	C6	C8	128.724
C4	C6	H16	115.947	C5	C3	H13	115.578
C5	C7	C8	127.526	C5	C7	C9	125.879
C6	C4	H14	115.578	C6	C8	C7	127.526
C6	C8	C10	125.879	C7	C5	H15	115.329
C7	C8	C10	106.595	C7	C9	H17	125.121
C8	C6	H16	115.329	C8	C7	C9	106.595
C8	C10	H18	125.121	C9	C2	C10	109.991
C9	C2	H12	125.004	C10	C2	H12	125.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)