CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-385.113204
Energy at 298.15K	-385.105173
HF Energy	-383.275619
Nuclear repulsion energy	456.325618

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3401	3401	24.55
2	A₁	3371	3371	11.19
3	A₁	3357	3357	35.52
4	A₁	3329	3329	11.12
5	A₁	3316	3316	0.12
6	A₁	1784	1784	120.94
7	A₁	1721	1721	7.18
8	A₁	1620	1620	48.82
9	A₁	1555	1555	182.46
10	A₁	1404	1404	1.10
11	A₁	1338	1338	0.01
12	A₁	1167	1167	5.30
13	A₁	1032	1032	1.56
14	A₁	977	977	4.63
15	A₁	887	887	11.65
16	A₁	728	728	0.79
17	A₁	437	437	2.55
18	A₂	1105	1105	0.00
19	A₂	964	964	0.00
20	A₂	873	873	0.00
21	A₂	780	780	0.00
22	A₂	468	468	0.00
23	A₂	178	178	0.00
24	B₁	1121	1121	0.15
25	B₁	1091	1091	5.24
26	B₁	1046	1046	0.02
27	B₁	860	860	120.76
28	B₁	817	817	2.65
29	B₁	663	663	3.08
30	B₁	627	627	8.07
31	B₁	346	346	8.82
32	B₁	186	186	1.26
33	B₂	3389	3389	21.27
34	B₂	3348	3348	50.68
35	B₂	3322	3322	9.37
36	B₂	1788	1788	10.98
37	B₂	1651	1651	13.87
38	B₂	1609	1609	22.00
39	B₂	1538	1538	0.20
40	B₂	1422	1422	2.95
41	B₂	1400	1400	8.14
42	B₂	1315	1315	2.28
43	B₂	1233	1233	0.09
44	B₂	1145	1145	0.16
45	B₂	906	906	5.35
46	B₂	564	564	0.00
47	B₂	360	360	0.76
48	B₂	633i	633i	23.59

Unscaled Zero Point Vibrational Energy (zpe) 33452.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33452.6 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 CBS-Q

A	B	C
0.09415	0.04155	0.02883

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.483
C2	0.000	2.684
C3	1.261	-1.898
C4	-1.261	-1.898
C5	1.587	-0.547
C6	-1.587	-0.547
C7	0.742	0.552
C8	-0.742	0.552
C9	1.143	1.888
C10	-1.143	1.888
H11	0.000	-3.560
H12	0.000	3.759
H13	2.092	-2.582
H14	-2.092	-2.582
H15	2.640	-0.319
H16	-2.640	-0.319
H17	2.161	2.231
H18	-2.161	2.231

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1663	1.3899	1.3899	2.5029	2.5029	3.1239	3.1239	4.5175	4.5175	1.0775	6.2413	2.0947	2.0947	3.4134	3.4134	5.1851	5.1851
C2	5.1663		4.7514	4.7514	3.5994	3.5994	2.2569	2.2569	1.3927	1.3927	6.2438	1.0750	5.6663	5.6663	3.9985	3.9985	2.2077	2.2077
C3	1.3899	4.7514		2.5215	1.3892	3.1516	2.5039	3.1637	3.7872	4.4840	2.0867	5.7949	1.0773	3.4223	2.0962	4.2082	4.2252	5.3618
C4	1.3899	4.7514	2.5215		3.1516	1.3892	3.1637	2.5039	4.4840	3.7872	2.0867	5.7949	3.4223	1.0773	4.2082	2.0962	5.3618	4.2252
C5	2.5029	3.5994	1.3892	3.1516		3.1737	1.3865	2.5748	2.4751	3.6580	3.4055	4.5888	2.0970	4.2046	1.0777	4.2332	2.8365	4.6649
C6	2.5029	3.5994	3.1516	1.3892	3.1737		2.5748	1.3865	3.6580	2.4751	3.4055	4.5888	4.2046	2.0970	4.2332	1.0777	4.6649	2.8365
C7	3.1239	2.2569	2.5039	3.1637	1.3865	2.5748		1.4832	1.3949	2.3100	4.1785	3.2913	3.4129	4.2255	2.0890	3.4922	2.1983	3.3529
C8	3.1239	2.2569	3.1637	2.5039	2.5748	1.3865	1.4832		2.3100	1.3949	4.1785	3.2913	4.2255	3.4129	3.4922	2.0890	3.3529	2.1983
C9	4.5175	1.3927	3.7872	4.4840	2.4751	3.6580	1.3949	2.3100		2.2859	5.5667	2.1923	4.5699	5.5181	2.6670	4.3799	1.0741	3.3215
C10	4.5175	1.3927	4.4840	3.7872	3.6580	2.4751	2.3100	1.3949	2.2859		5.5667	2.1923	5.5181	4.5699	4.3799	2.6670	3.3215	1.0741
H11	1.0775	6.2438	2.0867	2.0867	3.4055	3.4055	4.1785	4.1785	5.5667	5.5667		7.3189	2.3096	2.3096	4.1803	4.1803	6.1810	6.1810
H12	6.2413	1.0750	5.7949	5.7949	4.5888	4.5888	3.2913	3.2913	2.1923	2.1923	7.3189		6.6772	6.6772	4.8579	4.8579	2.6464	2.6464
H13	2.0947	5.6663	1.0773	3.4223	2.0970	4.2046	3.4129	4.2255	4.5699	5.5181	2.3096	6.6772		4.1847	2.3284	5.2458	4.8135	6.4230
H14	2.0947	5.6663	3.4223	1.0773	4.2046	2.0970	4.2255	3.4129	5.5181	4.5699	2.3096	6.6772	4.1847		5.2458	2.3284	6.4230	4.8135
H15	3.4134	3.9985	2.0962	4.2082	1.0777	4.2332	2.0890	3.4922	2.6670	4.3799	4.1803	4.8579	2.3284	5.2458		5.2805	2.5946	5.4362
H16	3.4134	3.9985	4.2082	2.0962	4.2332	1.0777	3.4922	2.0890	4.3799	2.6670	4.1803	4.8579	5.2458	2.3284	5.2805		5.4362	2.5946
H17	5.1851	2.2077	4.2252	5.3618	2.8365	4.6649	2.1983	3.3529	1.0741	3.3215	6.1810	2.6464	4.8135	6.4230	2.5946	5.4362		4.3216
H18	5.1851	2.2077	5.3618	4.2252	4.6649	2.8365	3.3529	2.1983	3.3215	1.0741	6.1810	2.6464	6.4230	4.8135	5.4362	2.5946	4.3216

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.477	C1	C3	H13	115.631
C1	C4	C6	128.477	C1	C4	H14	115.631
C2	C9	C7	108.124	C2	C9	H17	126.538
C2	C10	C8	108.124	C2	C10	H18	126.538
C3	C1	C4	130.201	C3	C1	H11	114.899
C3	C5	C7	128.858	C3	C5	H15	115.783
C4	C1	H11	114.899	C4	C6	C8	128.858
C4	C6	H16	115.783	C5	C3	H13	115.892
C5	C7	C8	127.564	C5	C7	C9	125.714
C6	C4	H14	115.892	C6	C8	C7	127.564
C6	C8	C10	125.714	C7	C5	H15	115.358
C7	C8	C10	106.722	C7	C9	H17	125.338
C8	C6	H16	115.358	C8	C7	C9	106.722
C8	C10	H18	125.338	C9	C2	C10	110.308
C9	C2	H12	124.846	C10	C2	H12	124.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)