CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-384.869599
Energy at 298.15K	-384.877098
HF Energy	-383.346122
Nuclear repulsion energy	453.030397

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3079	9.44
2	A₁	3225	3055	6.47
3	A₁	3206	3036	26.10
4	A₁	3177	3009	4.67
5	A₁	3163	2996	0.38
6	A₁	1657	1570	22.02
7	A₁	1594	1509	5.84
8	A₁	1498	1418	21.34
9	A₁	1440	1364	69.79
10	A₁	1312	1242	0.08
11	A₁	1255	1189	1.45
12	A₁	1088	1031	5.67
13	A₁	966	915	1.29
14	A₁	915	867	3.31
15	A₁	842	797	4.74
16	A₁	679	643	0.90
17	A₁	408	387	1.11
18	A₂	881	834	0.00
19	A₂	824	781	0.00
20	A₂	692	655	0.00
21	A₂	523	495	0.00
22	A₂	389	369	0.00
23	A₂	133	126	0.00
24	B₁	891	844	3.72
25	B₁	855	810	0.19
26	B₁	823	780	13.57
27	B₁	716	678	87.27
28	B₁	701	664	58.65
29	B₁	530	502	0.01
30	B₁	462	437	0.01
31	B₁	275	260	9.49
32	B₁	163	155	2.55
33	B₂	3242	3071	10.39
34	B₂	3198	3029	27.29
35	B₂	3164	2997	16.78
36	B₂	1764	1671	19.89
37	B₂	1648	1561	3.18
38	B₂	1516	1436	1.74
39	B₂	1489	1411	5.04
40	B₂	1426	1350	4.76
41	B₂	1333	1262	4.96
42	B₂	1286	1218	10.82
43	B₂	1207	1143	0.04
44	B₂	1104	1046	10.09
45	B₂	1066	1010	1.38
46	B₂	779	738	0.02
47	B₂	500	473	2.03
48	B₂	330	313	0.98

Unscaled Zero Point Vibrational Energy (zpe) 31792.7 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 30110.9 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=FULL/6-311G*

A	B	C
0.09464	0.04175	0.02897

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.506
C2	0.000	2.708
C3	1.266	-1.910
C4	-1.266	-1.910
C5	1.599	-0.550
C6	-1.599	-0.550
C7	0.751	0.554
C8	-0.751	0.554
C9	1.152	1.901
C10	-1.152	1.901
H11	0.000	-3.595
H12	0.000	3.794
H13	2.108	-2.599
H14	-2.108	-2.599
H15	2.666	-0.322
H16	-2.666	-0.322
H17	2.180	2.248
H18	-2.180	2.248

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2135	1.3993	1.3993	2.5259	2.5259	3.1500	3.1500	4.5549	4.5549	1.0894	6.2996	2.1104	2.1104	3.4464	3.4464	5.2299	5.2299
C2	5.2135		4.7884	4.7884	3.6296	3.6296	2.2816	2.2816	1.4066	1.4066	6.3029	1.0861	5.7108	5.7108	4.0361	4.0361	2.2280	2.2280
C3	1.3993	4.7884		2.5324	1.3998	3.1716	2.5168	3.1842	3.8129	4.5138	2.1077	5.8428	1.0884	3.4443	2.1171	4.2411	4.2575	5.4007
C4	1.3993	4.7884	2.5324		3.1716	1.3998	3.1842	2.5168	4.5138	3.8129	2.1077	5.8428	3.4443	1.0884	4.2411	2.1171	5.4007	4.2575
C5	2.5259	3.6296	1.3998	3.1716		3.1984	1.3921	2.5967	2.4920	3.6852	3.4390	4.6294	2.1113	4.2361	1.0914	4.2717	2.8583	4.7027
C6	2.5259	3.6296	3.1716	1.3998	3.1984		2.5967	1.3921	3.6852	2.4920	3.4390	4.6294	4.2361	2.1113	4.2717	1.0914	4.7027	2.8583
C7	3.1500	2.2816	2.5168	3.1842	1.3921	2.5967		1.5024	1.4061	2.3322	4.2160	3.3264	3.4326	4.2566	2.1059	3.5280	2.2167	3.3859
C8	3.1500	2.2816	3.1842	2.5168	2.5967	1.3921	1.5024		2.3322	1.4061	4.2160	3.3264	4.2566	3.4326	3.5280	2.1059	3.3859	2.2167
C9	4.5549	1.4066	3.8129	4.5138	2.4920	3.6852	1.4061	2.3322		2.3045	5.6157	2.2159	4.6011	5.5576	2.6899	4.4187	1.0848	3.3503
C10	4.5549	1.4066	4.5138	3.8129	3.6852	2.4920	2.3322	1.4061	2.3045		5.6157	2.2159	5.5576	4.6011	4.4187	2.6899	3.3503	1.0848
H11	1.0894	6.3029	2.1077	2.1077	3.4390	3.4390	4.2160	4.2160	5.6157	5.6157		7.3890	2.3316	2.3316	4.2216	4.2216	6.2367	6.2367
H12	6.2996	1.0861	5.8428	5.8428	4.6294	4.6294	3.3264	3.3264	2.2159	2.2159	7.3890		6.7321	6.7321	4.9042	4.9042	2.6724	2.6724
H13	2.1104	5.7108	1.0884	3.4443	2.1113	4.2361	3.4326	4.2566	4.6011	5.5576	2.3316	6.7321		4.2167	2.3448	5.2901	4.8482	6.4723
H14	2.1104	5.7108	3.4443	1.0884	4.2361	2.1113	4.2566	3.4326	5.5576	4.6011	2.3316	6.7321	4.2167		5.2901	2.3448	6.4723	4.8482
H15	3.4464	4.0361	2.1171	4.2411	1.0914	4.2717	2.1059	3.5280	2.6899	4.4187	4.2216	4.9042	2.3448	5.2901		5.3328	2.6159	5.4858
H16	3.4464	4.0361	4.2411	2.1171	4.2717	1.0914	3.5280	2.1059	4.4187	2.6899	4.2216	4.9042	5.2901	2.3448	5.3328		5.4858	2.6159
H17	5.2299	2.2280	4.2575	5.4007	2.8583	4.7027	2.2167	3.3859	1.0848	3.3503	6.2367	2.6724	4.8482	6.4723	2.6159	5.4858		4.3600
H18	5.2299	2.2280	5.4007	4.2575	4.7027	2.8583	3.3859	2.2167	3.3503	1.0848	6.2367	2.6724	6.4723	4.8482	5.4858	2.6159	4.3600

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.953	C1	C3	H13	115.504
C1	C4	C6	128.953	C1	C4	H14	115.504
C2	C9	C7	108.425	C2	C9	H17	126.345
C2	C10	C8	108.425	C2	C10	H18	126.345
C3	C1	C4	129.618	C3	C1	H11	115.191
C3	C5	C7	128.709	C3	C5	H15	115.842
C4	C1	H11	115.191	C4	C6	C8	128.709
C4	C6	H16	115.842	C5	C3	H13	115.543
C5	C7	C8	127.529	C5	C7	C9	125.899
C6	C4	H14	115.543	C6	C8	C7	127.529
C6	C8	C10	125.899	C7	C5	H15	115.449
C7	C8	C10	106.572	C7	C9	H17	125.230
C8	C6	H16	115.449	C8	C7	C9	106.572
C8	C10	H18	125.230	C9	C2	C10	110.007
C9	C2	H12	124.997	C10	C2	H12	124.997

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)