CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-385.146231
Energy at 298.15K	-385.154475
HF Energy	-383.406975
Nuclear repulsion energy	456.533558

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3275	3109	4.70
2	A₁	3245	3081	4.60
3	A₁	3219	3056	16.36
4	A₁	3178	3017	3.49
5	A₁	3160	3000	0.00
6	A₁	1671	1587	24.95
7	A₁	1594	1513	5.39
8	A₁	1497	1421	22.94
9	A₁	1442	1369	65.13
10	A₁	1314	1248	0.07
11	A₁	1255	1191	0.86
12	A₁	1087	1032	5.04
13	A₁	971	922	1.84
14	A₁	917	871	3.50
15	A₁	844	801	4.42
16	A₁	685	650	0.91
17	A₁	408	388	1.17
18	A₂	1016	964	0.00
19	A₂	905	859	0.00
20	A₂	804	763	0.00
21	A₂	739	701	0.00
22	A₂	438	416	0.00
23	A₂	166	157	0.00
24	B₁	1012	961	2.23
25	B₁	987	937	5.91
26	B₁	941	893	0.38
27	B₁	803	762	110.99
28	B₁	759	721	3.18
29	B₁	616	585	0.18
30	B₁	574	545	6.90
31	B₁	332	316	10.99
32	B₁	175	166	1.97
33	B₂	3264	3099	6.45
34	B₂	3204	3042	21.70
35	B₂	3168	3007	8.63
36	B₂	1808	1717	17.10
37	B₂	1653	1569	3.22
38	B₂	1517	1440	0.76
39	B₂	1485	1410	4.24
40	B₂	1424	1352	4.14
41	B₂	1331	1263	4.96
42	B₂	1286	1221	8.50
43	B₂	1207	1146	0.01
44	B₂	1110	1053	7.74
45	B₂	1068	1014	1.91
46	B₂	788	748	0.00
47	B₂	502	476	1.65
48	B₂	333	316	0.86

Unscaled Zero Point Vibrational Energy (zpe) 32585.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 30936.7 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/cc-pVTZ

A	B	C
0.09617	0.04238	0.02942

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.487
C2	0.000	2.688
C3	1.257	-1.896
C4	-1.257	-1.896
C5	1.585	-0.546
C6	-1.585	-0.546
C7	0.744	0.549
C8	-0.744	0.549
C9	1.146	1.886
C10	-1.146	1.886
H11	0.000	-3.567
H12	0.000	3.764
H13	2.092	-2.579
H14	-2.092	-2.579
H15	2.642	-0.315
H16	-2.642	-0.315
H17	2.165	2.228
H18	-2.165	2.228

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1753	1.3893	1.3893	2.5059	2.5059	3.1261	3.1261	4.5210	4.5210	1.0802	6.2512	2.0938	2.0938	3.4202	3.4202	5.1886	5.1886
C2	5.1753		4.7536	4.7536	3.6016	3.6016	2.2649	2.2649	1.3986	1.3986	6.2555	1.0759	5.6678	5.6678	3.9996	3.9996	2.2134	2.2134
C3	1.3893	4.7536		2.5147	1.3893	3.1465	2.4984	3.1600	3.7840	4.4812	2.0914	5.7982	1.0786	3.4181	2.1017	4.2075	4.2229	5.3593
C4	1.3893	4.7536	2.5147		3.1465	1.3893	3.1600	2.4984	4.4812	3.7840	2.0914	5.7982	3.4181	1.0786	4.2075	2.1017	5.3593	4.2229
C5	2.5059	3.6016	1.3893	3.1465		3.1695	1.3804	2.5737	2.4715	3.6567	3.4118	4.5922	2.0958	4.2014	1.0820	4.2328	2.8341	4.6644
C6	2.5059	3.6016	3.1465	1.3893	3.1695		2.5737	1.3804	3.6567	2.4715	3.4118	4.5922	4.2014	2.0958	4.2328	1.0820	4.6644	2.8341
C7	3.1261	2.2649	2.4984	3.1600	1.3804	2.5737		1.4888	1.3961	2.3154	4.1832	3.3001	3.4064	4.2228	2.0848	3.4946	2.1995	3.3592
C8	3.1261	2.2649	3.1600	2.4984	2.5737	1.3804	1.4888		2.3154	1.3961	4.1832	3.3001	4.2228	3.4064	3.4946	2.0848	3.3592	2.1995
C9	4.5210	1.3986	3.7840	4.4812	2.4715	3.6567	1.3961	2.3154		2.2917	5.5726	2.1999	4.5648	5.5159	2.6612	4.3807	1.0751	3.3286
C10	4.5210	1.3986	4.4812	3.7840	3.6567	2.4715	2.3154	1.3961	2.2917		5.5726	2.1999	5.5159	4.5648	4.3807	2.6612	3.3286	1.0751
H11	1.0802	6.2555	2.0914	2.0914	3.4118	3.4118	4.1832	4.1832	5.5726	5.5726		7.3315	2.3133	2.3133	4.1902	4.1902	6.1867	6.1867
H12	6.2512	1.0759	5.7982	5.7982	4.5922	4.5922	3.3001	3.3001	2.1999	2.1999	7.3315		6.6796	6.6796	4.8596	4.8596	2.6546	2.6546
H13	2.0938	5.6678	1.0786	3.4181	2.0958	4.2014	3.4064	4.2228	4.5648	5.5159	2.3133	6.6796		4.1835	2.3306	5.2474	4.8082	6.4214
H14	2.0938	5.6678	3.4181	1.0786	4.2014	2.0958	4.2228	3.4064	5.5159	4.5648	2.3133	6.6796	4.1835		5.2474	2.3306	6.4214	4.8082
H15	3.4202	3.9996	2.1017	4.2075	1.0820	4.2328	2.0848	3.4946	2.6612	4.3807	4.1902	4.8596	2.3306	5.2474		5.2835	2.5872	5.4380
H16	3.4202	3.9996	4.2075	2.1017	4.2328	1.0820	3.4946	2.0848	4.3807	2.6612	4.1902	4.8596	5.2474	2.3306	5.2835		5.4380	2.5872
H17	5.1886	2.2134	4.2229	5.3593	2.8341	4.6644	2.1995	3.3592	1.0751	3.3286	6.1867	2.6546	4.8082	6.4214	2.5872	5.4380		4.3302
H18	5.1886	2.2134	5.3593	4.2229	4.6644	2.8341	3.3592	2.1995	3.3286	1.0751	6.1867	2.6546	6.4214	4.8082	5.4380	2.5872	4.3302

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.807	C1	C3	H13	115.506
C1	C4	C6	128.807	C1	C4	H14	115.506
C2	C9	C7	108.275	C2	C9	H17	126.469
C2	C10	C8	108.275	C2	C10	H18	126.469
C3	C1	C4	129.648	C3	C1	H11	115.176
C3	C5	C7	128.865	C3	C5	H15	115.969
C4	C1	H11	115.176	C4	C6	C8	128.865
C4	C6	H16	115.969	C5	C3	H13	115.687
C5	C7	C8	127.504	C5	C7	C9	125.783
C6	C4	H14	115.687	C6	C8	C7	127.504
C6	C8	C10	125.783	C7	C5	H15	115.167
C7	C8	C10	106.713	C7	C9	H17	125.256
C8	C6	H16	115.167	C8	C7	C9	106.713
C8	C10	H18	125.256	C9	C2	C10	110.025
C9	C2	H12	124.987	C10	C2	H12	124.987

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)