CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/3-21G

	hartrees
Energy at 0K	-383.145009
Energy at 298.15K	-383.153127
HF Energy	-382.838053
Nuclear repulsion energy	452.379857

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 B2PLYP=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3116	12.19
2	A₁	3245	3090	3.23
3	A₁	3198	3045	22.53
4	A₁	3167	3015	5.05
5	A₁	3155	3004	0.26
6	A₁	1623	1545	44.83
7	A₁	1596	1519	6.61
8	A₁	1499	1427	0.90
9	A₁	1430	1362	89.35
10	A₁	1304	1242	1.13
11	A₁	1275	1213	6.71
12	A₁	1093	1041	3.69
13	A₁	961	915	1.61
14	A₁	951	906	2.11
15	A₁	853	812	6.49
16	A₁	667	635	2.23
17	A₁	423	402	1.37
18	A₂	998	951	0.00
19	A₂	879	837	0.00
20	A₂	794	755	0.00
21	A₂	690	657	0.00
22	A₂	430	410	0.00
23	A₂	158	150	0.00
24	B₁	1019	971	0.03
25	B₁	979	932	8.03
26	B₁	933	889	0.21
27	B₁	783	746	144.20
28	B₁	746	710	0.35
29	B₁	623	593	2.52
30	B₁	582	554	7.89
31	B₁	309	294	12.15
32	B₁	170	162	2.13
33	B₂	3259	3102	7.88
34	B₂	3189	3036	25.03
35	B₂	3156	3004	11.73
36	B₂	1643	1565	0.41
37	B₂	1535	1461	8.71
38	B₂	1517	1444	12.37
39	B₂	1451	1382	0.43
40	B₂	1380	1314	1.10
41	B₂	1374	1308	0.96
42	B₂	1272	1211	5.06
43	B₂	1202	1144	0.54
44	B₂	1086	1034	1.45
45	B₂	1026	977	17.17
46	B₂	757	720	1.49
47	B₂	511	487	2.35
48	B₂	345	329	0.84

Unscaled Zero Point Vibrational Energy (zpe) 32253.8 cm^-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 30705.6 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 B2PLYP=FULL/3-21G

A	B	C
0.09427	0.04162	0.02887

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

Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.507
C2	0.000	2.722
C3	1.269	-1.915
C4	-1.269	-1.915
C5	1.602	-0.555
C6	-1.602	-0.555
C7	0.755	0.551
C8	-0.755	0.551
C9	1.156	1.908
C10	-1.156	1.908
H11	0.000	-3.595
H12	0.000	3.802
H13	2.108	-2.605
H14	-2.108	-2.605
H15	2.666	-0.327
H16	-2.666	-0.327
H17	2.178	2.254
H18	-2.178	2.254

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2287	1.4003	1.4003	2.5249	2.5249	3.1500	3.1500	4.5642	4.5642	1.0875	6.3096	2.1099	2.1099	3.4439	3.4439	5.2357	5.2357
C2	5.2287		4.8073	4.8073	3.6476	3.6476	2.2983	2.2983	1.4131	1.4131	6.3162	1.0809	5.7284	5.7284	4.0503	4.0503	2.2280	2.2280
C3	1.4003	4.8073		2.5382	1.3999	3.1767	2.5191	3.1905	3.8252	4.5275	2.1050	5.8568	1.0858	3.4464	2.1150	4.2436	4.2671	5.4098
C4	1.4003	4.8073	2.5382		3.1767	1.3999	3.1905	2.5191	4.5275	3.8252	2.1050	5.8568	3.4464	1.0858	4.2436	2.1150	5.4098	4.2671
C5	2.5249	3.6476	1.3999	3.1767		3.2038	1.3932	2.6039	2.5039	3.6978	3.4355	4.6430	2.1110	4.2381	1.0885	4.2743	2.8679	4.7099
C6	2.5249	3.6476	3.1767	1.3999	3.2038		2.6039	1.3932	3.6978	2.5039	3.4355	4.6430	4.2381	2.1110	4.2743	1.0885	4.7099	2.8679
C7	3.1500	2.2983	2.5191	3.1905	1.3932	2.6039		1.5104	1.4152	2.3438	4.2138	3.3381	3.4335	4.2610	2.1032	3.5324	2.2193	3.3921
C8	3.1500	2.2983	3.1905	2.5191	2.6039	1.3932	1.5104		2.3438	1.4152	4.2138	3.3381	4.2610	3.4335	3.5324	2.1032	3.3921	2.2193
C9	4.5642	1.4131	3.8252	4.5275	2.5039	3.6978	1.4152	2.3438		2.3112	5.6230	2.2188	4.6126	5.5694	2.6982	4.4277	1.0796	3.3518
C10	4.5642	1.4131	4.5275	3.8252	3.6978	2.5039	2.3438	1.4152	2.3112		5.6230	2.2188	5.5694	4.6126	4.4277	2.6982	3.3518	1.0796
H11	1.0875	6.3162	2.1050	2.1050	3.4355	3.4355	4.2138	4.2138	5.6230	5.6230		7.3971	2.3284	2.3284	4.2171	4.2171	6.2411	6.2411
H12	6.3096	1.0809	5.8568	5.8568	4.6430	4.6430	3.3381	3.3381	2.2188	2.2188	7.3971		6.7452	6.7452	4.9157	4.9157	2.6727	2.6727
H13	2.1099	5.7284	1.0858	3.4464	2.1110	4.2381	3.4335	4.2610	4.6126	5.5694	2.3284	6.7452		4.2153	2.3451	5.2894	4.8594	6.4791
H14	2.1099	5.7284	3.4464	1.0858	4.2381	2.1110	4.2610	3.4335	5.5694	4.6126	2.3284	6.7452	4.2153		5.2894	2.3451	6.4791	4.8594
H15	3.4439	4.0503	2.1150	4.2436	1.0885	4.2743	2.1032	3.5324	2.6982	4.4277	4.2171	4.9157	2.3451	5.2894		5.3325	2.6269	5.4894
H16	3.4439	4.0503	4.2436	2.1150	4.2743	1.0885	3.5324	2.1032	4.4277	2.6982	4.2171	4.9157	5.2894	2.3451	5.3325		5.4894	2.6269
H17	5.2357	2.2280	4.2671	5.4098	2.8679	4.7099	2.2193	3.3921	1.0796	3.3518	6.2411	2.6727	4.8594	6.4791	2.6269	5.4894		4.3568
H18	5.2357	2.2280	5.4098	4.2671	4.7099	2.8679	3.3921	2.2193	3.3518	1.0796	6.2411	2.6727	6.4791	4.8594	5.4894	2.6269	4.3568

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.761	C1	C3	H13	115.554
C1	C4	C6	128.761	C1	C4	H14	115.554
C2	C9	C7	108.703	C2	C9	H17	126.195
C2	C10	C8	108.703	C2	C10	H18	126.195
C3	C1	C4	129.988	C3	C1	H11	115.006
C3	C5	C7	128.819	C3	C5	H15	115.851
C4	C1	H11	115.006	C4	C6	C8	128.819
C4	C6	H16	115.851	C5	C3	H13	115.685
C5	C7	C8	127.427	C5	C7	C9	126.140
C6	C4	H14	115.685	C6	C8	C7	127.427
C6	C8	C10	126.140	C7	C5	H15	115.331
C7	C8	C10	106.434	C7	C9	H17	125.102
C8	C6	H16	115.331	C8	C7	C9	106.434
C8	C10	H18	125.102	C9	C2	C10	109.726
C9	C2	H12	125.137	C10	C2	H12	125.137

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)