CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G*

	hartrees
Energy at 0K	-384.719482
Energy at 298.15K
HF Energy	-383.345490
Nuclear repulsion energy	452.458823

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 QCISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3093	14.71
2	A₁	3203	3067	8.16
3	A₁	3181	3046	27.52
4	A₁	3154	3019	7.82
5	A₁	3143	3009	0.06
6	A₁	1666	1595	62.65
7	A₁	1605	1537	5.45
8	A₁	1508	1444	31.02
9	A₁	1455	1393	92.03
10	A₁	1316	1260	0.04
11	A₁	1257	1204	0.26
12	A₁	1091	1044	6.12
13	A₁	969	927	1.47
14	A₁	913	875	2.70
15	A₁	839	803	5.95
16	A₁	684	655	1.02
17	A₁	410	393	1.47
18	A₂	920	881	0.00
19	A₂	841	805	0.00
20	A₂	732	701	0.00
21	A₂	605	579	0.00
22	A₂	408	390	0.00
23	A₂	147	140	0.00
24	B₁	932	892	3.64
25	B₁	896	858	0.16
26	B₁	859	822	5.31
27	B₁	739	707	137.87
28	B₁	723	692	9.21
29	B₁	562	538	0.00
30	B₁	512	490	3.09
31	B₁	293	281	10.78
32	B₁	167	160	2.24
33	B₂	3221	3084	14.90
34	B₂	3173	3037	37.50
35	B₂	3146	3012	13.28
36	B₂	1667	1596	3.09
37	B₂	1547	1481	10.29
38	B₂	1504	1440	9.78
39	B₂	1437	1376	0.37
40	B₂	1336	1279	3.50
41	B₂	1319	1263	3.17
42	B₂	1226	1174	2.42
43	B₂	1163	1114	0.01
44	B₂	1072	1026	0.78
45	B₂	865	828	9.13
46	B₂	548	525	0.85
47	B₂	335	321	0.34
48	B₂	93i	89i	29.15

Unscaled Zero Point Vibrational Energy (zpe) 31211.2 cm^-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 29881.6 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 QCISD/6-311G*

A	B	C
0.09448	0.04161	0.02889

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

Geometric Data calculated at QCISD/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.507
C2	0.000	2.713
C3	1.269	-1.914
C4	-1.269	-1.914
C5	1.600	-0.552
C6	-1.600	-0.552
C7	0.750	0.555
C8	-0.750	0.555
C9	1.153	1.904
C10	-1.153	1.904
H11	0.000	-3.599
H12	0.000	3.800
H13	2.113	-2.604
H14	-2.113	-2.604
H15	2.668	-0.323
H16	-2.668	-0.323
H17	2.182	2.252
H18	-2.182	2.252

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2200	1.4013	1.4013	2.5260	2.5260	3.1528	3.1528	4.5599	4.5599	1.0913	6.3073	2.1149	2.1149	3.4480	3.4480	5.2359	5.2359
C2	5.2200		4.7974	4.7974	3.6359	3.6359	2.2844	2.2844	1.4082	1.4082	6.3113	1.0873	5.7215	5.7215	4.0415	4.0415	2.2299	2.2299
C3	1.4013	4.7974		2.5388	1.4009	3.1756	2.5228	3.1895	3.8199	4.5217	2.1095	5.8531	1.0900	3.4518	2.1180	4.2464	4.2648	5.4099
C4	1.4013	4.7974	2.5388		3.1756	1.4009	3.1895	2.5228	4.5217	3.8199	2.1095	5.8531	3.4518	1.0900	4.2464	2.1180	5.4099	4.2648
C5	2.5260	3.6359	1.4009	3.1756		3.1992	1.3957	2.5975	2.4970	3.6896	3.4407	4.6370	2.1152	4.2417	1.0926	4.2737	2.8645	4.7080
C6	2.5260	3.6359	3.1756	1.4009	3.1992		2.5975	1.3957	3.6896	2.4970	3.4407	4.6370	4.2417	2.1152	4.2737	1.0926	4.7080	2.8645
C7	3.1528	2.2844	2.5228	3.1895	1.3957	2.5975		1.5001	1.4083	2.3330	4.2208	3.3306	3.4407	4.2635	2.1093	3.5289	2.2206	3.3878
C8	3.1528	2.2844	3.1895	2.5228	2.5975	1.3957	1.5001		2.3330	1.4083	4.2208	3.3306	4.2635	3.4407	3.5289	2.1093	3.3878	2.2206
C9	4.5599	1.4082	3.8199	4.5217	2.4970	3.6896	1.4083	2.3330		2.3061	5.6225	2.2188	4.6098	5.5672	2.6937	4.4228	1.0860	3.3530
C10	4.5599	1.4082	4.5217	3.8199	3.6896	2.4970	2.3330	1.4083	2.3061		5.6225	2.2188	5.5672	4.6098	4.4228	2.6937	3.3530	1.0860
H11	1.0913	6.3113	2.1095	2.1095	3.4407	3.4407	4.2208	4.2208	5.6225	5.6225		7.3986	2.3348	2.3348	4.2245	4.2245	6.2445	6.2445
H12	6.3073	1.0873	5.8531	5.8531	4.6370	4.6370	3.3306	3.3306	2.2188	2.2188	7.3986		6.7439	6.7439	4.9109	4.9109	2.6751	2.6751
H13	2.1149	5.7215	1.0900	3.4518	2.1152	4.2417	3.4407	4.2635	4.6098	5.5672	2.3348	6.7439		4.2252	2.3480	5.2970	4.8572	6.4831
H14	2.1149	5.7215	3.4518	1.0900	4.2417	2.1152	4.2635	3.4407	5.5672	4.6098	2.3348	6.7439	4.2252		5.2970	2.3480	6.4831	4.8572
H15	3.4480	4.0415	2.1180	4.2464	1.0926	4.2737	2.1093	3.5289	2.6937	4.4228	4.2245	4.9109	2.3480	5.2970		5.3357	2.6208	5.4911
H16	3.4480	4.0415	4.2464	2.1180	4.2737	1.0926	3.5289	2.1093	4.4228	2.6937	4.2245	4.9109	5.2970	2.3480	5.3357		5.4911	2.6208
H17	5.2359	2.2299	4.2648	5.4099	2.8645	4.7080	2.2206	3.3878	1.0860	3.3530	6.2445	2.6751	4.8572	6.4831	2.6208	5.4911		4.3637
H18	5.2359	2.2299	5.4099	4.2648	4.7080	2.8645	3.3878	2.2206	3.3530	1.0860	6.2445	2.6751	6.4831	4.8572	5.4911	2.6208	4.3637

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.697	C1	C3	H13	115.617
C1	C4	C6	128.697	C1	C4	H14	115.617
C2	C9	C7	108.404	C2	C9	H17	126.284
C2	C10	C8	108.404	C2	C10	H18	126.284
C3	C1	C4	129.878	C3	C1	H11	115.061
C3	C5	C7	128.869	C3	C5	H15	115.751
C4	C1	H11	115.061	C4	C6	C8	128.869
C4	C6	H16	115.751	C5	C3	H13	115.686
C5	C7	C8	127.495	C5	C7	C9	125.876
C6	C4	H14	115.686	C6	C8	C7	127.495
C6	C8	C10	125.876	C7	C5	H15	115.380
C7	C8	C10	106.628	C7	C9	H17	125.313
C8	C6	H16	115.380	C8	C7	C9	106.628
C8	C10	H18	125.313	C9	C2	C10	109.936
C9	C2	H12	125.032	C10	C2	H12	125.032

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: QCISD/6-311G*

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: QCISD/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)