CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-382.017383
Energy at 298.15K	-382.025203
HF Energy	-381.130528
Nuclear repulsion energy	449.799723

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3247	3089	11.41
2	A₁	3220	3063	2.83
3	A₁	3178	3023	24.89
4	A₁	3146	2993	3.23
5	A₁	3128	2976	0.52
6	A₁	1599	1521	20.85
7	A₁	1582	1505	4.85
8	A₁	1487	1414	0.11
9	A₁	1417	1348	75.17
10	A₁	1292	1229	0.04
11	A₁	1264	1202	10.45
12	A₁	1081	1029	1.71
13	A₁	955	908	2.89
14	A₁	949	902	1.55
15	A₁	853	812	6.93
16	A₁	649	617	2.83
17	A₁	421	400	1.40
18	A₂	948	902	0.00
19	A₂	851	810	0.00
20	A₂	716	681	0.00
21	A₂	613	583	0.00
22	A₂	416	396	0.00
23	A₂	143	136	0.00
24	B₁	962	915	0.19
25	B₁	932	887	6.06
26	B₁	853	812	6.43
27	B₁	747	710	107.47
28	B₁	709	675	43.35
29	B₁	599	570	0.91
30	B₁	554	527	1.02
31	B₁	286	272	10.62
32	B₁	166	158	2.32
33	B₂	3232	3075	7.45
34	B₂	3167	3013	23.25
35	B₂	3128	2976	14.13
36	B₂	1627	1548	1.43
37	B₂	1531	1456	0.90
38	B₂	1519	1445	19.93
39	B₂	1442	1372	0.08
40	B₂	1404	1336	0.19
41	B₂	1379	1312	0.31
42	B₂	1283	1221	10.21
43	B₂	1199	1141	2.09
44	B₂	1082	1030	7.41
45	B₂	1047	996	21.65
46	B₂	776	739	2.15
47	B₂	508	483	3.15
48	B₂	344	327	1.05

Unscaled Zero Point Vibrational Energy (zpe) 31815.2 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 30265.8 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 MP2/3-21G*

A	B	C
0.09306	0.04118	0.02855

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

Geometric Data calculated at MP2/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.519
C2	0.000	2.730
C3	1.274	-1.922
C4	-1.274	-1.922
C5	1.613	-0.557
C6	-1.613	-0.557
C7	0.767	0.554
C8	-0.767	0.554
C9	1.163	1.916
C10	-1.163	1.916
H11	0.000	-3.610
H12	0.000	3.815
H13	2.115	-2.615
H14	-2.115	-2.615
H15	2.683	-0.335
H16	-2.683	-0.335
H17	2.188	2.269
H18	-2.188	2.269

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2492	1.4063	1.4063	2.5399	2.5399	3.1670	3.1670	4.5851	4.5851	1.0910	6.3339	2.1176	2.1176	3.4599	3.4599	5.2648	5.2648
C2	5.2492		4.8238	4.8238	3.6616	3.6616	2.3077	2.3077	1.4198	1.4198	6.3402	1.0847	5.7483	5.7483	4.0738	4.0738	2.2364	2.2364
C3	1.4063	4.8238		2.5470	1.4069	3.1931	2.5274	3.2087	3.8402	4.5467	2.1142	5.8769	1.0900	3.4589	2.1232	4.2635	4.2905	5.4366
C4	1.4063	4.8238	2.5470		3.1931	1.4069	3.2087	2.5274	4.5467	3.8402	2.1142	5.8769	3.4589	1.0900	4.2635	2.1232	5.4366	4.2905
C5	2.5399	3.6616	1.4069	3.1931		3.2259	1.3962	2.6265	2.5137	3.7180	3.4528	4.6600	2.1181	4.2585	1.0933	4.3021	2.8845	4.7370
C6	2.5399	3.6616	3.1931	1.4069	3.2259		2.6265	1.3962	3.7180	2.5137	3.4528	4.6600	4.2585	2.1181	4.3021	1.0933	4.7370	2.8845
C7	3.1670	2.3077	2.5274	3.2087	1.3962	2.6265		1.5342	1.4188	2.3627	4.2338	3.3501	3.4434	4.2834	2.1124	3.5631	2.2279	3.4174
C8	3.1670	2.3077	3.2087	2.5274	2.6265	1.3962	1.5342		2.3627	1.4188	4.2338	3.3501	4.2834	3.4434	3.5631	2.1124	3.4174	2.2279
C9	4.5851	1.4198	3.8402	4.5467	2.5137	3.7180	1.4188	2.3627		2.3264	5.6472	2.2267	4.6298	5.5927	2.7163	4.4569	1.0844	3.3702
C10	4.5851	1.4198	4.5467	3.8402	3.7180	2.5137	2.3627	1.4188	2.3264		5.6472	2.2267	5.5927	4.6298	4.4569	2.7163	3.3702	1.0844
H11	1.0910	6.3402	2.1142	2.1142	3.4528	3.4528	4.2338	4.2338	5.6472	5.6472		7.4248	2.3378	2.3378	4.2340	4.2340	6.2735	6.2735
H12	6.3339	1.0847	5.8769	5.8769	4.6600	4.6600	3.3501	3.3501	2.2267	2.2267	7.4248		6.7686	6.7686	4.9418	4.9418	2.6791	2.6791
H13	2.1176	5.7483	1.0900	3.4589	2.1181	4.2585	3.4434	4.2834	4.6298	5.5927	2.3378	6.7686		4.2308	2.3494	5.3128	4.8847	6.5098
H14	2.1176	5.7483	3.4589	1.0900	4.2585	2.1181	4.2834	3.4434	5.5927	4.6298	2.3378	6.7686	4.2308		5.3128	2.3494	6.5098	4.8847
H15	3.4599	4.0738	2.1232	4.2635	1.0933	4.3021	2.1124	3.5631	2.7163	4.4569	4.2340	4.9418	2.3494	5.3128		5.3668	2.6510	5.5243
H16	3.4599	4.0738	4.2635	2.1232	4.3021	1.0933	3.5631	2.1124	4.4569	2.7163	4.2340	4.9418	5.3128	2.3494	5.3668		5.5243	2.6510
H17	5.2648	2.2364	4.2905	5.4366	2.8845	4.7370	2.2279	3.4174	1.0844	3.3702	6.2735	2.6791	4.8847	6.5098	2.6510	5.5243		4.3768
H18	5.2648	2.2364	5.4366	4.2905	4.7370	2.8845	3.4174	2.2279	3.3702	1.0844	6.2735	2.6791	6.5098	4.8847	5.5243	2.6510	4.3768

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	129.061	C1	C3	H13	115.469
C1	C4	C6	129.061	C1	C4	H14	115.469
C2	C9	C7	108.773	C2	C9	H17	126.000
C2	C10	C8	108.773	C2	C10	H18	126.000
C3	C1	C4	129.799	C3	C1	H11	115.100
C3	C5	C7	128.750	C3	C5	H15	115.681
C4	C1	H11	115.100	C4	C6	C8	128.750
C4	C6	H16	115.681	C5	C3	H13	115.469
C5	C7	C8	127.289	C5	C7	C9	126.498
C6	C4	H14	115.469	C6	C8	C7	127.289
C6	C8	C10	126.498	C7	C5	H15	115.569
C7	C8	C10	106.213	C7	C9	H17	125.227
C8	C6	H16	115.569	C8	C7	C9	106.213
C8	C10	H18	125.227	C9	C2	C10	110.028
C9	C2	H12	124.986	C10	C2	H12	124.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)