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	449.667944

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	3111	13.98
2	A₁	3182	3084	4.02
3	A₁	3137	3041	23.65
4	A₁	3104	3009	5.35
5	A₁	3091	2996	0.45
6	A₁	1599	1550	38.15
7	A₁	1583	1534	2.03
8	A₁	1488	1442	0.38
9	A₁	1422	1378	84.89
10	A₁	1290	1250	0.77
11	A₁	1266	1227	5.86
12	A₁	1079	1046	2.01
13	A₁	949	920	0.08
14	A₁	947	918	3.44
15	A₁	849	822	6.83
16	A₁	655	635	3.05
17	A₁	419	406	1.43
18	A₂	964	934	0.00
19	A₂	858	832	0.00
20	A₂	758	735	0.00
21	A₂	646	626	0.00
22	A₂	417	404	0.00
23	A₂	147	142	0.00
24	B₁	978	948	0.29
25	B₁	949	920	6.04
26	B₁	880	853	1.18
27	B₁	758	735	138.38
28	B₁	727	705	5.37
29	B₁	600	582	1.41
30	B₁	563	546	4.88
31	B₁	293	284	11.49
32	B₁	166	161	1.97
33	B₂	3195	3097	9.76
34	B₂	3127	3031	27.34
35	B₂	3092	2997	12.66
36	B₂	1623	1573	0.17
37	B₂	1523	1476	8.96
38	B₂	1485	1439	7.58
39	B₂	1435	1391	1.19
40	B₂	1371	1329	0.00
41	B₂	1336	1295	2.68
42	B₂	1238	1200	1.18
43	B₂	1163	1127	0.07
44	B₂	1075	1042	0.32
45	B₂	864	838	6.07
46	B₂	540	524	0.11
47	B₂	344	334	0.43
48	B₂	473i	458i	38.26

Unscaled Zero Point Vibrational Energy (zpe) 30956.5 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 30003.1 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 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)