CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/cc-pVDZ

	hartrees
Energy at 0K	-384.692058
Energy at 298.15K	-384.699622
HF Energy	-383.310770
Nuclear repulsion energy	450.911912

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 CCSD=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3267	9.28
2	A₁	3237	3237	7.73
3	A₁	3216	3216	20.53
4	A₁	3187	3187	6.95
5	A₁	3177	3177	0.04
6	A₁	1682	1682	65.98
7	A₁	1608	1608	5.40
8	A₁	1513	1513	49.04
9	A₁	1452	1452	65.68
10	A₁	1318	1318	0.00
11	A₁	1247	1247	0.09
12	A₁	1085	1085	5.42
13	A₁	972	972	1.31
14	A₁	908	908	2.81
15	A₁	837	837	5.43
16	A₁	687	687	1.11
17	A₁	408	408	1.50
18	A₂	984	984	0.00
19	A₂	873	873	0.00
20	A₂	792	792	0.00
21	A₂	679	679	0.00
22	A₂	419	419	0.00
23	A₂	159	159	0.00
24	B₁	990	990	0.31
25	B₁	975	975	3.32
26	B₁	928	928	0.41
27	B₁	784	784	96.13
28	B₁	748	748	5.21
29	B₁	585	585	0.06
30	B₁	551	551	6.02
31	B₁	310	310	9.20
32	B₁	170	170	1.46
33	B₂	3257	3257	10.76
34	B₂	3207	3207	30.17
35	B₂	3180	3180	10.12
36	B₂	1675	1675	3.80
37	B₂	1560	1560	8.54
38	B₂	1499	1499	6.64
39	B₂	1434	1434	0.91
40	B₂	1323	1323	5.28
41	B₂	1305	1305	0.59
42	B₂	1218	1218	1.99
43	B₂	1159	1159	0.09
44	B₂	1065	1065	0.60
45	B₂	865	865	9.92
46	B₂	556	556	1.81
47	B₂	334	334	0.08
48	B₂	210	210	27.57

Unscaled Zero Point Vibrational Energy (zpe) 31794.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 31794.9 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 CCSD=FULL/cc-pVDZ

A	B	C
0.09381	0.04135	0.02870

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

Geometric Data calculated at CCSD=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.515
C2	0.000	2.722
C3	1.274	-1.920
C4	-1.274	-1.920
C5	1.605	-0.554
C6	-1.605	-0.554
C7	0.752	0.556
C8	-0.752	0.556
C9	1.157	1.910
C10	-1.157	1.910
H11	0.000	-3.612
H12	0.000	3.815
H13	2.122	-2.615
H14	-2.122	-2.615
H15	2.678	-0.321
H16	-2.678	-0.321
H17	2.193	2.256
H18	-2.193	2.256

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2366	1.4061	1.4061	2.5344	2.5344	3.1622	3.1622	4.5738	4.5738	1.0973	6.3301	2.1239	2.1239	3.4622	3.4622	5.2510	5.2510
C2	5.2366		4.8130	4.8130	3.6474	3.6474	2.2919	2.2919	1.4133	1.4133	6.3339	1.0935	5.7424	5.7424	4.0534	4.0534	2.2413	2.2413
C3	1.4061	4.8130		2.5479	1.4057	3.1867	2.5307	3.1993	3.8316	4.5362	2.1184	5.8747	1.0960	3.4658	2.1280	4.2633	4.2759	5.4274
C4	1.4061	4.8130	2.5479		3.1867	1.4057	3.1993	2.5307	4.5362	3.8316	2.1184	5.8747	3.4658	1.0960	4.2633	2.1280	5.4274	4.2759
C5	2.5344	3.6474	1.4057	3.1867		3.2103	1.4002	2.6053	2.5041	3.7013	3.4542	4.6543	2.1246	4.2586	1.0981	4.2897	2.8708	4.7242
C6	2.5344	3.6474	3.1867	1.4057	3.2103		2.6053	1.4002	3.7013	2.5041	3.4542	4.6543	4.2586	2.1246	4.2897	1.0981	4.7242	2.8708
C7	3.1622	2.2919	2.5307	3.1993	1.4002	2.6053		1.5037	1.4129	2.3401	4.2361	3.3442	3.4542	4.2793	2.1168	3.5406	2.2282	3.3998
C8	3.1622	2.2919	3.1993	2.5307	2.6053	1.4002	1.5037		2.3401	1.4129	4.2361	3.3442	4.2793	3.4542	3.5406	2.1168	3.3998	2.2282
C9	4.5738	1.4133	3.8316	4.5362	2.5041	3.7013	1.4129	2.3401		2.3141	5.6422	2.2289	4.6262	5.5876	2.7002	4.4370	1.0918	3.3674
C10	4.5738	1.4133	4.5362	3.8316	3.7013	2.5041	2.3401	1.4129	2.3141		5.6422	2.2289	5.5876	4.6262	4.4370	2.7002	3.3674	1.0918
H11	1.0973	6.3339	2.1184	2.1184	3.4542	3.4542	4.2361	4.2361	5.6422	5.6422		7.4274	2.3444	2.3444	4.2434	4.2434	6.2648	6.2648
H12	6.3301	1.0935	5.8747	5.8747	4.6543	4.6543	3.3442	3.3442	2.2289	2.2289	7.4274		6.7707	6.7707	4.9275	4.9275	2.6901	2.6901
H13	2.1239	5.7424	1.0960	3.4658	2.1246	4.2586	3.4542	4.2793	4.6262	5.5876	2.3444	6.7707		4.2431	2.3602	5.3196	4.8714	6.5067
H14	2.1239	5.7424	3.4658	1.0960	4.2586	2.1246	4.2793	3.4542	5.5876	4.6262	2.3444	6.7707	4.2431		5.3196	2.3602	6.5067	4.8714
H15	3.4622	4.0534	2.1280	4.2633	1.0981	4.2897	2.1168	3.5406	2.7002	4.4370	4.2434	4.9275	2.3602	5.3196		5.3565	2.6227	5.5106
H16	3.4622	4.0534	4.2633	2.1280	4.2897	1.0981	3.5406	2.1168	4.4370	2.7002	4.2434	4.9275	5.3196	2.3602	5.3565		5.5106	2.6227
H17	5.2510	2.2413	4.2759	5.4274	2.8708	4.7242	2.2282	3.3998	1.0918	3.3674	6.2648	2.6901	4.8714	6.5067	2.6227	5.5106		4.3850
H18	5.2510	2.2413	5.4274	4.2759	4.7242	2.8708	3.3998	2.2282	3.3674	1.0918	6.2648	2.6901	6.5067	4.8714	5.5106	2.6227	4.3850

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.670	C1	C3	H13	115.613
C1	C4	C6	128.670	C1	C4	H14	115.613
C2	C9	C7	108.380	C2	C9	H17	126.461
C2	C10	C8	108.380	C2	C10	H18	126.461
C3	C1	C4	129.914	C3	C1	H11	115.043
C3	C5	C7	128.827	C3	C5	H15	115.862
C4	C1	H11	115.043	C4	C6	C8	128.827
C4	C6	H16	115.862	C5	C3	H13	115.717
C5	C7	C8	127.546	C5	C7	C9	125.788
C6	C4	H14	115.717	C6	C8	C7	127.546
C6	C8	C10	125.788	C7	C5	H15	115.311
C7	C8	C10	106.666	C7	C9	H17	125.160
C8	C6	H16	115.311	C8	C7	C9	106.666
C8	C10	H18	125.160	C9	C2	C10	109.909
C9	C2	H12	125.046	C10	C2	H12	125.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CCSD=FULL/cc-pVDZ

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: CCSD=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)