CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-382.060525
Energy at 298.15K
HF Energy	-381.130733
Nuclear repulsion energy	450.071574

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 CCD/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	3131	13.52
2	A₁	3192	3104	4.22
3	A₁	3147	3059	24.23
4	A₁	3114	3028	4.71
5	A₁	3101	3015	0.69
6	A₁	1616	1572	22.13
7	A₁	1594	1549	2.22
8	A₁	1498	1456	0.88
9	A₁	1432	1393	82.45
10	A₁	1300	1264	0.48
11	A₁	1274	1239	8.15
12	A₁	1085	1055	1.49
13	A₁	956	929	0.02
14	A₁	952	926	4.14
15	A₁	859	835	8.66
16	A₁	656	638	3.92
17	A₁	421	409	1.57
18	A₂	964	937	0.00
19	A₂	859	836	0.00
20	A₂	751	731	0.00
21	A₂	641	623	0.00
22	A₂	418	406	0.00
23	A₂	145	141	0.00
24	B₁	977	950	0.04
25	B₁	944	918	7.36
26	B₁	880	856	1.65
27	B₁	757	736	137.07
28	B₁	725	705	10.26
29	B₁	602	585	0.81
30	B₁	564	548	2.90
31	B₁	291	283	11.26
32	B₁	167	162	2.01
33	B₂	3207	3118	9.42
34	B₂	3136	3049	27.24
35	B₂	3102	3016	12.42
36	B₂	1635	1590	0.14
37	B₂	1530	1488	8.05
38	B₂	1496	1455	4.68
39	B₂	1443	1403	0.16
40	B₂	1376	1338	0.16
41	B₂	1344	1306	2.08
42	B₂	1244	1210	0.97
43	B₂	1168	1136	0.11
44	B₂	1082	1052	0.42
45	B₂	864	840	6.18
46	B₂	543	528	0.10
47	B₂	346	337	0.43
48	B₂	549i	534i	53.62

Unscaled Zero Point Vibrational Energy (zpe) 31033.4 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 30173.8 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 CCD/3-21G

A	B	C
0.09313	0.04125	0.02859

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

Geometric Data calculated at CCD/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.516
C2	0.000	2.727
C3	1.273	-1.920
C4	-1.273	-1.920
C5	1.612	-0.556
C6	-1.612	-0.556
C7	0.767	0.554
C8	-0.767	0.554
C9	1.162	1.914
C10	-1.162	1.914
H11	0.000	-3.610
H12	0.000	3.814
H13	2.116	-2.614
H14	-2.116	-2.614
H15	2.684	-0.334
H16	-2.684	-0.334
H17	2.189	2.269
H18	-2.189	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		5.2435	1.4052	1.4052	2.5378	2.5378	3.1644	3.1644	4.5802	4.5802	1.0932	6.3301	2.1181	2.1181	3.4597	3.4597	5.2616	5.2616
C2	5.2435		4.8188	4.8188	3.6582	3.6582	2.3049	2.3049	1.4185	1.4185	6.3367	1.0866	5.7455	5.7455	4.0714	4.0714	2.2363	2.2363
C3	1.4052	4.8188		2.5452	1.4057	3.1912	2.5253	3.2066	3.8361	4.5422	2.1148	5.8738	1.0921	3.4588	2.1238	4.2633	4.2880	5.4340
C4	1.4052	4.8188	2.5452		3.1912	1.4057	3.2066	2.5253	4.5422	3.8361	2.1148	5.8738	3.4588	1.0921	4.2633	2.1238	5.4340	4.2880
C5	2.5378	3.6582	1.4057	3.1912		3.2248	1.3954	2.6257	2.5112	3.7151	3.4526	4.6583	2.1187	4.2585	1.0950	4.3026	2.8832	4.7359
C6	2.5378	3.6582	3.1912	1.4057	3.2248		2.6257	1.3954	3.7151	2.5112	3.4526	4.6583	4.2585	2.1187	4.3026	1.0950	4.7359	2.8832
C7	3.1644	2.3049	2.5253	3.2066	1.3954	2.6257		1.5341	1.4165	2.3606	4.2333	3.3491	3.4434	4.2835	2.1129	3.5638	2.2275	3.4171
C8	3.1644	2.3049	3.2066	2.5253	2.6257	1.3954	1.5341		2.3606	1.4165	4.2333	3.3491	4.2835	3.4434	3.5638	2.1129	3.4171	2.2275
C9	4.5802	1.4185	3.8361	4.5422	2.5112	3.7151	1.4165	2.3606		2.3244	5.6445	2.2271	4.6278	5.5904	2.7148	4.4553	1.0860	3.3696
C10	4.5802	1.4185	4.5422	3.8361	3.7151	2.5112	2.3606	1.4165	2.3244		5.6445	2.2271	5.5904	4.6278	4.4553	2.7148	3.3696	1.0860
H11	1.0932	6.3367	2.1148	2.1148	3.4526	3.4526	4.2333	4.2333	5.6445	5.6445		7.4233	2.3381	2.3381	4.2351	4.2351	6.2723	6.2723
H12	6.3301	1.0866	5.8738	5.8738	4.6583	4.6583	3.3491	3.3491	2.2271	2.2271	7.4233		6.7676	6.7676	4.9406	4.9406	2.6793	2.6793
H13	2.1181	5.7455	1.0921	3.4588	2.1187	4.2585	3.4434	4.2835	4.6278	5.5904	2.3381	6.7676		4.2317	2.3504	5.3145	4.8835	6.5094
H14	2.1181	5.7455	3.4588	1.0921	4.2585	2.1187	4.2835	3.4434	5.5904	4.6278	2.3381	6.7676	4.2317		5.3145	2.3504	6.5094	4.8835
H15	3.4597	4.0714	2.1238	4.2633	1.0950	4.3026	2.1129	3.5638	2.7148	4.4553	4.2351	4.9406	2.3504	5.3145		5.3689	2.6492	5.5245
H16	3.4597	4.0714	4.2633	2.1238	4.3026	1.0950	3.5638	2.1129	4.4553	2.7148	4.2351	4.9406	5.3145	2.3504	5.3689		5.5245	2.6492
H17	5.2616	2.2363	4.2880	5.4340	2.8832	4.7359	2.2275	3.4171	1.0860	3.3696	6.2723	2.6793	4.8835	6.5094	2.6492	5.5245		4.3774
H18	5.2616	2.2363	5.4340	4.2880	4.7359	2.8832	3.4171	2.2275	3.3696	1.0860	6.2723	2.6793	6.5094	4.8835	5.5245	2.6492	4.3774

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	129.076	C1	C3	H13	115.456
C1	C4	C6	129.076	C1	C4	H14	115.456
C2	C9	C7	108.781	C2	C9	H17	125.969
C2	C10	C8	108.781	C2	C10	H18	125.969
C3	C1	C4	129.823	C3	C1	H11	115.089
C3	C5	C7	128.727	C3	C5	H15	115.719
C4	C1	H11	115.089	C4	C6	C8	128.727
C4	C6	H16	115.719	C5	C3	H13	115.468
C5	C7	C8	127.286	C5	C7	C9	126.515
C6	C4	H14	115.468	C6	C8	C7	127.286
C6	C8	C10	126.515	C7	C5	H15	115.554
C7	C8	C10	106.199	C7	C9	H17	125.250
C8	C6	H16	115.554	C8	C7	C9	106.199
C8	C10	H18	125.250	C9	C2	C10	110.040
C9	C2	H12	124.980	C10	C2	H12	124.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CCD/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: CCD/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)