CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-379.201541
Energy at 298.15K
HF Energy	-378.578885
Nuclear repulsion energy	445.897108

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 MP2=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3546	3152	10.12
2	A₁	3516	3126	0.25
3	A₁	3498	3109	5.82
4	A₁	3482	3095	0.05
5	A₁	3473	3087	0.07
6	A₁	1697	1509	48.24
7	A₁	1676	1490	0.10
8	A₁	1588	1412	12.45
9	A₁	1536	1365	60.16
10	A₁	1385	1231	9.34
11	A₁	1309	1163	0.86
12	A₁	1145	1018	1.73
13	A₁	998	887	2.85
14	A₁	971	863	1.13
15	A₁	884	786	4.06
16	A₁	698	621	1.01
17	A₁	425	378	0.66
18	A₂	1054	937	0.00
19	A₂	926	823	0.00
20	A₂	870	773	0.00
21	A₂	754	670	0.00
22	A₂	451	401	0.00
23	A₂	171	152	0.00
24	B₁	1078	958	0.01
25	B₁	1027	913	2.55
26	B₁	995	885	0.02
27	B₁	841	747	27.47
28	B₁	783	696	6.46
29	B₁	643	572	1.76
30	B₁	603	536	0.63
31	B₁	326	289	3.86
32	B₁	175	155	0.56
33	B₂	3535	3143	4.24
34	B₂	3492	3104	1.85
35	B₂	3470	3085	0.88
36	B₂	1728	1536	0.30
37	B₂	1621	1440	7.76
38	B₂	1589	1412	5.84
39	B₂	1519	1350	0.16
40	B₂	1396	1241	2.27
41	B₂	1380	1227	0.01
42	B₂	1299	1155	0.38
43	B₂	1212	1077	0.06
44	B₂	1117	992	1.73
45	B₂	869	773	8.81
46	B₂	555	494	2.76
47	B₂	345	307	0.07
48	B₂	607i	540i	116.20

Unscaled Zero Point Vibrational Energy (zpe) 33521.5 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 29797.2 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 MP2=FULL/STO-3G

A	B	C
0.09146	0.04045	0.02805

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.552
C2	0.000	2.758
C3	1.291	-1.948
C4	-1.291	-1.948
C5	1.632	-0.563
C6	-1.632	-0.563
C7	0.770	0.567
C8	-0.770	0.567
C9	1.172	1.940
C10	-1.172	1.940
H11	0.000	-3.659
H12	0.000	3.862
H13	2.145	-2.651
H14	-2.145	-2.651
H15	2.717	-0.335
H16	-2.717	-0.335
H17	2.213	2.295
H18	-2.213	2.295

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.3093	1.4251	1.4251	2.5721	2.5721	3.2122	3.2122	4.6417	4.6417	1.1075	6.4135	2.1468	2.1468	3.5065	3.5065	5.3279	5.3279
C2	5.3093		4.8795	4.8795	3.7004	3.7004	2.3223	2.3223	1.4288	1.4288	6.4168	1.1042	5.8184	5.8184	4.1168	4.1168	2.2604	2.2604
C3	1.4251	4.8795		2.5819	1.4258	3.2342	2.5681	3.2517	3.8896	4.6020	2.1436	5.9515	1.1059	3.5067	2.1530	4.3205	4.3420	5.5026
C4	1.4251	4.8795	2.5819		3.2342	1.4258	3.2517	2.5681	4.6020	3.8896	2.1436	5.9515	3.5067	1.1059	4.3205	2.1530	5.5026	4.3420
C5	2.5721	3.7004	1.4258	3.2342		3.2639	1.4212	2.6550	2.5453	3.7585	3.4995	4.7167	2.1496	4.3151	1.1090	4.3551	2.9170	4.7909
C6	2.5721	3.7004	3.2342	1.4258	3.2639		2.6550	1.4212	3.7585	2.5453	3.4995	4.7167	4.3151	2.1496	4.3551	1.1090	4.7909	2.9170
C7	3.2122	2.3223	2.5681	3.2517	1.4212	2.6550		1.5409	1.4304	2.3783	4.2957	3.3839	3.4990	4.3419	2.1455	3.6024	2.2510	3.4476
C8	3.2122	2.3223	3.2517	2.5681	2.6550	1.4212	1.5409		2.3783	1.4304	4.2957	3.3839	4.3419	3.4990	3.6024	2.1455	3.4476	2.2510
C9	4.6417	1.4288	3.8896	4.6020	2.5453	3.7585	1.4304	2.3783		2.3431	5.7202	2.2509	4.6929	5.6633	2.7503	4.5053	1.1000	3.4028
C10	4.6417	1.4288	4.6020	3.8896	3.7585	2.5453	2.3783	1.4304	2.3431		5.7202	2.2509	5.6633	4.6929	4.5053	2.7503	3.4028	1.1000
H11	1.1075	6.4168	2.1436	2.1436	3.4995	3.4995	4.2957	4.2957	5.7202	5.7202		7.5210	2.3697	2.3697	4.2933	4.2933	6.3521	6.3521
H12	6.4135	1.1042	5.9515	5.9515	4.7167	4.7167	3.3839	3.3839	2.2509	2.2509	7.5210		6.8569	6.8569	4.9998	4.9998	2.7111	2.7111
H13	2.1468	5.8184	1.1059	3.5067	2.1496	4.3151	3.4990	4.3419	4.6929	5.6633	2.3697	6.8569		4.2891	2.3857	5.3851	4.9467	6.5916
H14	2.1468	5.8184	3.5067	1.1059	4.3151	2.1496	4.3419	3.4990	5.6633	4.6929	2.3697	6.8569	4.2891		5.3851	2.3857	6.5916	4.9467
H15	3.5065	4.1168	2.1530	4.3205	1.1090	4.3551	2.1455	3.6024	2.7503	4.5053	4.2933	4.9998	2.3857	5.3851		5.4344	2.6782	5.5876
H16	3.5065	4.1168	4.3205	2.1530	4.3551	1.1090	3.6024	2.1455	4.5053	2.7503	4.2933	4.9998	5.3851	2.3857	5.4344		5.5876	2.6782
H17	5.3279	2.2604	4.3420	5.5026	2.9170	4.7909	2.2510	3.4476	1.1000	3.4028	6.3521	2.7111	4.9467	6.5916	2.6782	5.5876		4.4252
H18	5.3279	2.2604	5.5026	4.3420	4.7909	2.9170	3.4476	2.2510	3.4028	1.1000	6.3521	2.7111	6.5916	4.9467	5.5876	2.6782	4.4252

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.897	C1	C3	H13	115.459
C1	C4	C6	128.897	C1	C4	H14	115.459
C2	C9	C7	108.632	C2	C9	H17	126.237
C2	C10	C8	108.632	C2	C10	H18	126.237
C3	C1	C4	129.878	C3	C1	H11	115.061
C3	C5	C7	128.852	C3	C5	H15	115.719
C4	C1	H11	115.061	C4	C6	C8	128.852
C4	C6	H16	115.719	C5	C3	H13	115.644
C5	C7	C8	127.312	C5	C7	C9	126.402
C6	C4	H14	115.644	C6	C8	C7	127.312
C6	C8	C10	126.402	C7	C5	H15	115.429
C7	C8	C10	106.286	C7	C9	H17	125.131
C8	C6	H16	115.429	C8	C7	C9	106.286
C8	C10	H18	125.131	C9	C2	C10	110.165
C9	C2	H12	124.918	C10	C2	H12	124.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)