CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G

	hartrees
Energy at 0K	-384.024481
Energy at 298.15K	-384.031956
HF Energy	-383.138491
Nuclear repulsion energy	448.351113

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 MP2/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3095	20.42
2	A₁	3206	3067	4.81
3	A₁	3174	3037	43.35
4	A₁	3141	3006	5.08
5	A₁	3123	2988	0.89
6	A₁	1635	1564	24.95
7	A₁	1586	1517	3.69
8	A₁	1493	1429	3.52
9	A₁	1433	1371	78.35
10	A₁	1304	1248	0.11
11	A₁	1271	1216	4.56
12	A₁	1092	1045	2.85
13	A₁	958	917	1.19
14	A₁	945	904	3.17
15	A₁	854	817	5.54
16	A₁	664	635	1.96
17	A₁	416	398	1.24
18	A₂	898	859	0.00
19	A₂	826	790	0.00
20	A₂	650	622	0.00
21	A₂	490	469	0.00
22	A₂	396	379	0.00
23	A₂	126	121	0.00
24	B₁	908	869	1.80
25	B₁	883	845	1.51
26	B₁	792	758	25.12
27	B₁	722	690	50.69
28	B₁	663	634	76.61
29	B₁	550	526	1.87
30	B₁	493	472	2.47
31	B₁	269	258	5.57
32	B₁	164	157	1.76
33	B₂	3219	3080	14.98
34	B₂	3163	3026	40.89
35	B₂	3123	2988	22.82
36	B₂	1647	1575	1.16
37	B₂	1564	1496	14.23
38	B₂	1518	1452	4.38
39	B₂	1448	1385	0.12
40	B₂	1413	1352	2.65
41	B₂	1360	1301	2.07
42	B₂	1287	1232	14.06
43	B₂	1211	1159	1.70
44	B₂	1086	1039	16.78
45	B₂	1069	1023	9.00
46	B₂	776	742	1.40
47	B₂	504	482	2.98
48	B₂	340	326	0.97

Unscaled Zero Point Vibrational Energy (zpe) 31542.5 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 30179.9 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 MP2/6-31G

A	B	C
0.09268	0.04085	0.02835

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

Geometric Data calculated at MP2/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.532
C2	0.000	2.739
C3	1.279	-1.931
C4	-1.279	-1.931
C5	1.616	-0.558
C6	-1.616	-0.558
C7	0.763	0.558
C8	-0.763	0.558
C9	1.165	1.923
C10	-1.165	1.923
H11	0.000	-3.627
H12	0.000	3.829
H13	2.125	-2.623
H14	-2.125	-2.623
H15	2.689	-0.333
H16	-2.689	-0.333
H17	2.196	2.276
H18	-2.196	2.276

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2715	1.4136	1.4136	2.5515	2.5515	3.1837	3.1837	4.6052	4.6052	1.0943	6.3610	2.1271	2.1271	3.4740	3.4740	5.2857	5.2857
C2	5.2715		4.8419	4.8419	3.6715	3.6715	2.3105	2.3105	1.4225	1.4225	6.3658	1.0896	5.7683	5.7683	4.0827	4.0827	2.2439	2.2439
C3	1.4136	4.8419		2.5583	1.4137	3.2041	2.5420	3.2200	3.8554	4.5635	2.1242	5.8998	1.0934	3.4741	2.1310	4.2779	4.3052	5.4561
C4	1.4136	4.8419	2.5583		3.2041	1.4137	3.2200	2.5420	4.5635	3.8554	2.1242	5.8998	3.4741	1.0934	4.2779	2.1310	5.4561	4.3052
C5	2.5515	3.6715	1.4137	3.2041		3.2316	1.4043	2.6281	2.5213	3.7266	3.4683	4.6745	2.1276	4.2734	1.0966	4.3108	2.8922	4.7492
C6	2.5515	3.6715	3.2041	1.4137	3.2316		2.6281	1.4043	3.7266	2.5213	3.4683	4.6745	4.2734	2.1276	4.3108	1.0966	4.7492	2.8922
C7	3.1837	2.3105	2.5420	3.2200	1.4043	2.6281		1.5269	1.4225	2.3625	4.2542	3.3582	3.4610	4.2975	2.1219	3.5658	2.2361	3.4213
C8	3.1837	2.3105	3.2200	2.5420	2.6281	1.4043	1.5269		2.3625	1.4225	4.2542	3.3582	4.2975	3.4610	3.5658	2.1219	3.4213	2.2361
C9	4.6052	1.4225	3.8554	4.5635	2.5213	3.7266	1.4225	2.3625		2.3302	5.6706	2.2336	4.6467	5.6121	2.7224	4.4659	1.0892	3.3791
C10	4.6052	1.4225	4.5635	3.8554	3.7266	2.5213	2.3625	1.4225	2.3302		5.6706	2.2336	5.6121	4.6467	4.4659	2.7224	3.3791	1.0892
H11	1.0943	6.3658	2.1242	2.1242	3.4683	3.4683	4.2542	4.2542	5.6706	5.6706		7.4553	2.3500	2.3500	4.2521	4.2521	6.2976	6.2976
H12	6.3610	1.0896	5.8998	5.8998	4.6745	4.6745	3.3582	3.3582	2.2336	2.2336	7.4553		6.7931	6.7931	4.9548	4.9548	2.6892	2.6892
H13	2.1271	5.7683	1.0934	3.4741	2.1276	4.2734	3.4610	4.2975	4.6467	5.6121	2.3500	6.7931		4.2503	2.3590	5.3314	4.8998	6.5323
H14	2.1271	5.7683	3.4741	1.0934	4.2734	2.1276	4.2975	3.4610	5.6121	4.6467	2.3500	6.7931	4.2503		5.3314	2.3590	6.5323	4.8998
H15	3.4740	4.0827	2.1310	4.2779	1.0966	4.3108	2.1219	3.5658	2.7224	4.4659	4.2521	4.9548	2.3590	5.3314		5.3782	2.6550	5.5376
H16	3.4740	4.0827	4.2779	2.1310	4.3108	1.0966	3.5658	2.1219	4.4659	2.7224	4.2521	4.9548	5.3314	2.3590	5.3782		5.5376	2.6550
H17	5.2857	2.2439	4.3052	5.4561	2.8922	4.7492	2.2361	3.4213	1.0892	3.3791	6.2976	2.6892	4.8998	6.5323	2.6550	5.5376		4.3912
H18	5.2857	2.2439	5.4561	4.3052	4.7492	2.8922	3.4213	2.2361	3.3791	1.0892	6.2976	2.6892	6.5323	4.8998	5.5376	2.6550	4.3912

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.964	C1	C3	H13	115.501
C1	C4	C6	128.964	C1	C4	H14	115.501
C2	C9	C7	108.609	C2	C9	H17	126.092
C2	C10	C8	108.609	C2	C10	H18	126.092
C3	C1	C4	129.624	C3	C1	H11	115.188
C3	C5	C7	128.858	C3	C5	H15	115.606
C4	C1	H11	115.188	C4	C6	C8	128.858
C4	C6	H16	115.606	C5	C3	H13	115.535
C5	C7	C8	127.367	C5	C7	C9	126.233
C6	C4	H14	115.535	C6	C8	C7	127.367
C6	C8	C10	126.233	C7	C5	H15	115.536
C7	C8	C10	106.400	C7	C9	H17	125.299
C8	C6	H16	115.536	C8	C7	C9	106.400
C8	C10	H18	125.299	C9	C2	C10	109.981
C9	C2	H12	125.009	C10	C2	H12	125.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)