CCCBDB calculation results Page

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

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-384.798336
Energy at 298.15K
HF Energy	-383.392532
Nuclear repulsion energy	454.348752

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 CCSD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3121	9.88
2	A₁	3242	3094	6.99
3	A₁	3214	3068	21.41
4	A₁	3186	3040	6.17
5	A₁	3175	3030	0.12
6	A₁	1663	1587	68.32
7	A₁	1607	1534	3.53
8	A₁	1513	1444	26.26
9	A₁	1457	1391	97.63
10	A₁	1321	1261	1.36
11	A₁	1261	1203	0.42
12	A₁	1098	1048	5.51
13	A₁	971	927	1.84
14	A₁	920	878	3.24
15	A₁	843	804	6.80
16	A₁	687	656	1.48
17	A₁	414	395	1.67
18	A₂	762	727	0.00
19	A₂	702	670	0.00
20	A₂	586	559	0.00
21	A₂	170	162	0.00
22	A₂	169i	161i	0.00
23	A₂	984i	939i	0.00
24	B₁	779	743	0.94
25	B₁	763	728	21.05
26	B₁	726	693	0.28
27	B₁	664	634	1.70
28	B₁	622	593	113.51
29	B₁	226	215	13.15
30	B₁	141	135	1.57
31	B₁	335i	319i	7.94
32	B₁	1192i	1138i	0.23
33	B₂	3260	3111	11.10
34	B₂	3205	3059	30.03
35	B₂	3177	3032	11.83
36	B₂	1668	1592	4.08
37	B₂	1547	1476	7.95
38	B₂	1509	1440	8.36
39	B₂	1445	1379	0.01
40	B₂	1341	1280	3.92
41	B₂	1323	1263	1.87
42	B₂	1237	1180	2.17
43	B₂	1169	1116	0.01
44	B₂	1078	1029	0.90
45	B₂	871	831	9.16
46	B₂	553	528	0.85
47	B₂	337	321	0.31
48	B₂	78i	75i	28.95

Unscaled Zero Point Vibrational Energy (zpe) 28470.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 27171.7 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 CCSD/TZVP

A	B	C
0.09515	0.04199	0.02913

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

Geometric Data calculated at CCSD/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.496
C2	0.000	2.701
C3	1.264	-1.905
C4	-1.264	-1.905
C5	1.595	-0.550
C6	-1.595	-0.550
C7	0.749	0.552
C8	-0.749	0.552
C9	1.148	1.896
C10	-1.148	1.896
H11	0.000	-3.581
H12	0.000	3.782
H13	2.102	-2.593
H14	-2.102	-2.593
H15	2.658	-0.322
H16	-2.658	-0.322
H17	2.172	2.242
H18	-2.172	2.242

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1965	1.3952	1.3952	2.5158	2.5158	3.1378	3.1378	4.5396	4.5396	1.0857	6.2779	2.1042	2.1042	3.4337	3.4337	5.2114	5.2114
C2	5.1965		4.7763	4.7763	3.6213	3.6213	2.2760	2.2760	1.4021	1.4021	6.2822	1.0814	5.6964	5.6964	4.0250	4.0250	2.2198	2.2198
C3	1.3952	4.7763		2.5281	1.3948	3.1639	2.5101	3.1758	3.8032	4.5022	2.0994	5.8261	1.0844	3.4356	2.1095	4.2295	4.2450	5.3852
C4	1.3952	4.7763	2.5281		3.1639	1.3948	3.1758	2.5101	4.5022	3.8032	2.0994	5.8261	3.4356	1.0844	4.2295	2.1095	5.3852	4.2450
C5	2.5158	3.6213	1.3948	3.1639		3.1902	1.3893	2.5898	2.4869	3.6758	3.4252	4.6167	2.1053	4.2241	1.0870	4.2591	2.8507	4.6887
C6	2.5158	3.6213	3.1639	1.3948	3.1902		2.5898	1.3893	3.6758	2.4869	3.4252	4.6167	4.2241	2.1053	4.2591	1.0870	4.6887	2.8507
C7	3.1378	2.2760	2.5101	3.1758	1.3893	2.5898		1.4973	1.4029	2.3253	4.2001	3.3163	3.4239	4.2447	2.0995	3.5167	2.2095	3.3743
C8	3.1378	2.2760	3.1758	2.5101	2.5898	1.3893	1.4973		2.3253	1.4029	4.2001	3.3163	4.2447	3.4239	3.5167	2.0995	3.3743	2.2095
C9	4.5396	1.4021	3.8032	4.5022	2.4869	3.6758	1.4029	2.3253		2.2967	5.5967	2.2081	4.5900	5.5428	2.6830	4.4053	1.0802	3.3381
C10	4.5396	1.4021	4.5022	3.8032	3.6758	2.4869	2.3253	1.4029	2.2967		5.5967	2.2081	5.5428	4.5900	4.4053	2.6830	3.3381	1.0802
H11	1.0857	6.2822	2.0994	2.0994	3.4252	3.4252	4.2001	4.2001	5.5967	5.5967		7.3636	2.3224	2.3224	4.2058	4.2058	6.2148	6.2148
H12	6.2779	1.0814	5.8261	5.8261	4.6167	4.6167	3.3163	3.3163	2.2081	2.2081	7.3636		6.7133	6.7133	4.8895	4.8895	2.6628	2.6628
H13	2.1042	5.6964	1.0844	3.4356	2.1053	4.2241	3.4239	4.2447	4.5900	5.5428	2.3224	6.7133		4.2038	2.3388	5.2741	4.8357	6.4532
H14	2.1042	5.6964	3.4356	1.0844	4.2241	2.1053	4.2447	3.4239	5.5428	4.5900	2.3224	6.7133	4.2038		5.2741	2.3388	6.4532	4.8357
H15	3.4337	4.0250	2.1095	4.2295	1.0870	4.2591	2.0995	3.5167	2.6830	4.4053	4.2058	4.8895	2.3388	5.2741		5.3158	2.6091	5.4678
H16	3.4337	4.0250	4.2295	2.1095	4.2591	1.0870	3.5167	2.0995	4.4053	2.6830	4.2058	4.8895	5.2741	2.3388	5.3158		5.4678	2.6091
H17	5.2114	2.2198	4.2450	5.3852	2.8507	4.6887	2.2095	3.3743	1.0802	3.3381	6.2148	2.6628	4.8357	6.4532	2.6091	5.4678		4.3436
H18	5.2114	2.2198	5.3852	4.2450	4.6887	2.8507	3.3743	2.2095	3.3381	1.0802	6.2148	2.6628	6.4532	4.8357	5.4678	2.6091	4.3436

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.771	C1	C3	H13	115.550
C1	C4	C6	128.771	C1	C4	H14	115.550
C2	C9	C7	108.464	C2	C9	H17	126.338
C2	C10	C8	108.464	C2	C10	H18	126.338
C3	C1	C4	129.919	C3	C1	H11	115.041
C3	C5	C7	128.734	C3	C5	H15	115.860
C4	C1	H11	115.041	C4	C6	C8	128.734
C4	C6	H16	115.860	C5	C3	H13	115.679
C5	C7	C8	127.535	C5	C7	C9	125.912
C6	C4	H14	115.679	C6	C8	C7	127.535
C6	C8	C10	125.912	C7	C5	H15	115.406
C7	C8	C10	106.552	C7	C9	H17	125.198
C8	C6	H16	115.406	C8	C7	C9	106.552
C8	C10	H18	125.198	C9	C2	C10	109.966
C9	C2	H12	125.017	C10	C2	H12	125.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CCSD/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: CCSD/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)