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	-384.928642
Energy at 298.15K	-384.936097
HF Energy	-383.360890
Nuclear repulsion energy	453.068178

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	3259	3091	6.75
2	A₁	3231	3065	6.43
3	A₁	3210	3045	22.40
4	A₁	3181	3018	4.14
5	A₁	3167	3004	0.38
6	A₁	1654	1569	23.81
7	A₁	1584	1503	5.29
8	A₁	1490	1413	26.88
9	A₁	1430	1357	59.91
10	A₁	1307	1240	0.05
11	A₁	1241	1178	0.98
12	A₁	1082	1026	4.86
13	A₁	963	913	1.17
14	A₁	908	862	3.27
15	A₁	839	796	4.59
16	A₁	678	643	0.94
17	A₁	406	385	1.14
18	A₂	901	855	0.00
19	A₂	829	786	0.00
20	A₂	717	681	0.00
21	A₂	482	457	0.00
22	A₂	368	349	0.00
23	A₂	124	118	0.00
24	B₁	903	857	2.70
25	B₁	881	836	0.52
26	B₁	851	807	5.37
27	B₁	723	686	121.72
28	B₁	715	678	8.15
29	B₁	524	497	0.01
30	B₁	439	416	0.01
31	B₁	267	253	8.72
32	B₁	162	154	2.03
33	B₂	3250	3083	8.70
34	B₂	3202	3037	24.57
35	B₂	3168	3005	14.73
36	B₂	1759	1669	19.30
37	B₂	1642	1557	3.64
38	B₂	1508	1430	0.41
39	B₂	1480	1404	4.66
40	B₂	1415	1342	5.33
41	B₂	1316	1249	6.36
42	B₂	1273	1207	8.41
43	B₂	1198	1136	0.09
44	B₂	1097	1041	9.55
45	B₂	1058	1004	1.50
46	B₂	774	734	0.02
47	B₂	497	472	1.92
48	B₂	328	311	0.89

Unscaled Zero Point Vibrational Energy (zpe) 31738.5 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 30107.1 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
0.09462	0.04176	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	-2.505
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	0.553
C8	-0.751	0.553
C9	1.152	1.901
C10	-1.152	1.901
H11	0.000	-3.594
H12	0.000	3.793
H13	2.108	-2.599
H14	-2.108	-2.599
H15	2.666	-0.320
H16	-2.666	-0.320
H17	2.180	2.244
H18	-2.180	2.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2131	1.3994	1.3994	2.5258	2.5258	3.1494	3.1494	4.5543	4.5543	1.0889	6.2985	2.1099	2.1099	3.4469	3.4469	5.2260	5.2260
C2	5.2131		4.7883	4.7883	3.6297	3.6297	2.2817	2.2817	1.4067	1.4067	6.3020	1.0854	5.7105	5.7105	4.0338	4.0338	2.2290	2.2290
C3	1.3994	4.7883		2.5329	1.3997	3.1720	2.5166	3.1840	3.8125	4.5136	2.1072	5.8421	1.0878	3.4440	2.1181	4.2413	4.2536	5.3979
C4	1.3994	4.7883	2.5329		3.1720	1.3997	3.1840	2.5166	4.5136	3.8125	2.1072	5.8421	3.4440	1.0878	4.2413	2.1181	5.3979	4.2536
C5	2.5258	3.6297	1.3997	3.1720		3.1990	1.3921	2.5968	2.4918	3.6852	3.4384	4.6288	2.1111	4.2359	1.0907	4.2713	2.8544	4.7007
C6	2.5258	3.6297	3.1720	1.3997	3.1990		2.5968	1.3921	3.6852	2.4918	3.4384	4.6288	4.2359	2.1111	4.2713	1.0907	4.7007	2.8544
C7	3.1494	2.2817	2.5166	3.1840	1.3921	2.5968		1.5022	1.4060	2.3321	4.2148	3.3259	3.4322	4.2559	2.1041	3.5264	2.2140	3.3841
C8	3.1494	2.2817	3.1840	2.5166	2.5968	1.3921	1.5022		2.3321	1.4060	4.2148	3.3259	4.2559	3.4322	3.5264	2.1041	3.3841	2.2140
C9	4.5543	1.4067	3.8125	4.5136	2.4918	3.6852	1.4060	2.3321		2.3045	5.6145	2.2156	4.6006	5.5571	2.6872	4.4166	1.0838	3.3501
C10	4.5543	1.4067	4.5136	3.8125	3.6852	2.4918	2.3321	1.4060	2.3045		5.6145	2.2156	5.5571	4.6006	4.4166	2.6872	3.3501	1.0838
H11	1.0889	6.3020	2.1072	2.1072	3.4384	3.4384	4.2148	4.2148	5.6145	5.6145		7.3874	2.3307	2.3307	4.2221	4.2221	6.2322	6.2322
H12	6.2985	1.0854	5.8421	5.8421	4.6288	4.6288	3.3259	3.3259	2.2156	2.2156	7.3874		6.7312	6.7312	4.9012	4.9012	2.6745	2.6745
H13	2.1099	5.7105	1.0878	3.4440	2.1111	4.2359	3.4322	4.2559	4.6006	5.5571	2.3307	6.7312		4.2157	2.3469	5.2898	4.8443	6.4691
H14	2.1099	5.7105	3.4440	1.0878	4.2359	2.1111	4.2559	3.4322	5.5571	4.6006	2.3307	6.7312	4.2157		5.2898	2.3469	6.4691	4.8443
H15	3.4469	4.0338	2.1181	4.2413	1.0907	4.2713	2.1041	3.5264	2.6872	4.4166	4.2221	4.9012	2.3469	5.2898		5.3311	2.6096	5.4823
H16	3.4469	4.0338	4.2413	2.1181	4.2713	1.0907	3.5264	2.1041	4.4166	2.6872	4.2221	4.9012	5.2898	2.3469	5.3311		5.4823	2.6096
H17	5.2260	2.2290	4.2536	5.3979	2.8544	4.7007	2.2140	3.3841	1.0838	3.3501	6.2322	2.6745	4.8443	6.4691	2.6096	5.4823		4.3605
H18	5.2260	2.2290	5.3979	4.2536	4.7007	2.8544	3.3841	2.2140	3.3501	1.0838	6.2322	2.6745	6.4691	4.8443	5.4823	2.6096	4.3605

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.942	C1	C3	H13	115.492
C1	C4	C6	128.942	C1	C4	H14	115.492
C2	C9	C7	108.429	C2	C9	H17	126.521
C2	C10	C8	108.429	C2	C10	H18	126.521
C3	C1	C4	129.648	C3	C1	H11	115.176
C3	C5	C7	128.686	C3	C5	H15	115.975
C4	C1	H11	115.176	C4	C6	C8	128.686
C4	C6	H16	115.975	C5	C3	H13	115.566
C5	C7	C8	127.549	C5	C7	C9	125.875
C6	C4	H14	115.566	C6	C8	C7	127.549
C6	C8	C10	125.875	C7	C5	H15	115.339
C7	C8	C10	106.577	C7	C9	H17	125.050
C8	C6	H16	115.339	C8	C7	C9	106.577
C8	C10	H18	125.050	C9	C2	C10	109.988
C9	C2	H12	125.006	C10	C2	H12	125.006

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)