CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-382.072712
Energy at 298.15K
HF Energy	-381.130002
Nuclear repulsion energy	449.667942

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	3085	13.98
2	A₁	3182	3058	4.02
3	A₁	3137	3015	23.66
4	A₁	3104	2983	5.35
5	A₁	3091	2971	0.45
6	A₁	1599	1537	38.15
7	A₁	1583	1522	2.03
8	A₁	1488	1430	0.38
9	A₁	1422	1366	84.90
10	A₁	1290	1240	0.77
11	A₁	1266	1217	5.85
12	A₁	1079	1037	2.01
13	A₁	949	912	0.08
14	A₁	947	910	3.44
15	A₁	849	816	6.83
16	A₁	655	629	3.05
17	A₁	419	403	1.43
18	A₂	964	926	0.00
19	A₂	858	825	0.00
20	A₂	758	728	0.00
21	A₂	646	621	0.00
22	A₂	417	401	0.00
23	A₂	147	141	0.00
24	B₁	978	940	0.29
25	B₁	949	912	6.04
26	B₁	880	846	1.18
27	B₁	758	729	138.38
28	B₁	727	699	5.37
29	B₁	600	577	1.41
30	B₁	563	541	4.88
31	B₁	293	282	11.49
32	B₁	166	160	1.97
33	B₂	3195	3071	9.76
34	B₂	3127	3005	27.34
35	B₂	3092	2972	12.66
36	B₂	1623	1560	0.17
37	B₂	1523	1463	8.96
38	B₂	1485	1427	7.58
39	B₂	1435	1379	1.19
40	B₂	1371	1318	0.00
41	B₂	1336	1284	2.68
42	B₂	1238	1190	1.18
43	B₂	1163	1118	0.07
44	B₂	1075	1034	0.32
45	B₂	864	831	6.07
46	B₂	540	519	0.11
47	B₂	344	331	0.43
48	B₂	473i	455i	38.26

Unscaled Zero Point Vibrational Energy (zpe) 30956.5 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 29752.3 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 QCISD/3-21G*

A	B	C
0.09303	0.04116	0.02854

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.518
C2	0.000	2.732
C3	1.275	-1.923
C4	-1.275	-1.923
C5	1.613	-0.557
C6	-1.613	-0.557
C7	0.765	0.554
C8	-0.765	0.554
C9	1.162	1.916
C10	-1.162	1.916
H11	0.000	-3.612
H12	0.000	3.819
H13	2.119	-2.617
H14	-2.119	-2.617
H15	2.685	-0.333
H16	-2.685	-0.333
H17	2.190	2.269
H18	-2.190	2.269

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2502	1.4072	1.4072	2.5394	2.5394	3.1661	3.1661	4.5841	4.5841	1.0938	6.3372	2.1209	2.1209	3.4625	3.4625	5.2642	5.2642
C2	5.2502		4.8263	4.8263	3.6633	3.6633	2.3082	2.3082	1.4202	1.4202	6.3439	1.0870	5.7534	5.7534	4.0745	4.0745	2.2386	2.2386
C3	1.4072	4.8263		2.5502	1.4071	3.1950	2.5290	3.2089	3.8406	4.5474	2.1164	5.8817	1.0924	3.4640	2.1257	4.2679	4.2903	5.4386
C4	1.4072	4.8263	2.5502		3.1950	1.4071	3.2089	2.5290	4.5474	3.8406	2.1164	5.8817	3.4640	1.0924	4.2679	2.1257	5.4386	4.2903
C5	2.5394	3.6633	1.4071	3.1950		3.2264	1.3980	2.6249	2.5138	3.7176	3.4547	4.6639	2.1212	4.2627	1.0954	4.3045	2.8841	4.7382
C6	2.5394	3.6633	3.1950	1.4071	3.2264		2.6249	1.3980	3.7176	2.5138	3.4547	4.6639	4.2627	2.1212	4.3045	1.0954	4.7382	2.8841
C7	3.1661	2.3082	2.5290	3.2089	1.3980	2.6249		1.5298	1.4188	2.3600	4.2357	3.3532	3.4481	4.2862	2.1152	3.5623	2.2296	3.4165
C8	3.1661	2.3082	3.2089	2.5290	2.6249	1.3980	1.5298		2.3600	1.4188	4.2357	3.3532	4.2862	3.4481	3.5623	2.1152	3.4165	2.2296
C9	4.5841	1.4202	3.8406	4.5474	2.5138	3.7176	1.4188	2.3600		2.3249	5.6489	2.2299	4.6329	5.5960	2.7157	4.4566	1.0866	3.3711
C10	4.5841	1.4202	4.5474	3.8406	3.7176	2.5138	2.3600	1.4188	2.3249		5.6489	2.2299	5.5960	4.6329	4.4566	2.7157	3.3711	1.0866
H11	1.0938	6.3439	2.1164	2.1164	3.4547	3.4547	4.2357	4.2357	5.6489	5.6489		7.4309	2.3405	2.3405	4.2387	4.2387	6.2753	6.2753
H12	6.3372	1.0870	5.8817	5.8817	4.6639	4.6639	3.3532	3.3532	2.2299	2.2299	7.4309		6.7758	6.7758	4.9442	4.9442	2.6833	2.6833
H13	2.1209	5.7534	1.0924	3.4640	2.1212	4.2627	3.4481	4.2862	4.6329	5.5960	2.3405	6.7758		4.2372	2.3540	5.3196	4.8864	6.5144
H14	2.1209	5.7534	3.4640	1.0924	4.2627	2.1212	4.2862	3.4481	5.5960	4.6329	2.3405	6.7758	4.2372		5.3196	2.3540	6.5144	4.8864
H15	3.4625	4.0745	2.1257	4.2679	1.0954	4.3045	2.1152	3.5623	2.7157	4.4566	4.2387	4.9442	2.3540	5.3196		5.3707	2.6478	5.5260
H16	3.4625	4.0745	4.2679	2.1257	4.3045	1.0954	3.5623	2.1152	4.4566	2.7157	4.2387	4.9442	5.3196	2.3540	5.3707		5.5260	2.6478
H17	5.2642	2.2386	4.2903	5.4386	2.8841	4.7382	2.2296	3.4165	1.0866	3.3711	6.2753	2.6833	4.8864	6.5144	2.6478	5.5260		4.3804
H18	5.2642	2.2386	5.4386	4.2903	4.7382	2.8841	3.4165	2.2296	3.3711	1.0866	6.2753	2.6833	6.5144	4.8864	5.5260	2.6478	4.3804

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.930	C1	C3	H13	115.516
C1	C4	C6	128.930	C1	C4	H14	115.516
C2	C9	C7	108.791	C2	C9	H17	125.995
C2	C10	C8	108.791	C2	C10	H18	125.995
C3	C1	C4	129.946	C3	C1	H11	115.027
C3	C5	C7	128.736	C3	C5	H15	115.736
C4	C1	H11	115.027	C4	C6	C8	128.736
C4	C6	H16	115.736	C5	C3	H13	115.553
C5	C7	C8	127.361	C5	C7	C9	126.366
C6	C4	H14	115.553	C6	C8	C7	127.361
C6	C8	C10	126.366	C7	C5	H15	115.528
C7	C8	C10	106.273	C7	C9	H17	125.213
C8	C6	H16	115.528	C8	C7	C9	106.273
C8	C10	H18	125.213	C9	C2	C10	109.871
C9	C2	H12	125.065	C10	C2	H12	125.065

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)