CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-384.651104
Energy at 298.15K	-384.659012
HF Energy	-383.310663
Nuclear repulsion energy	450.873875

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3272	3109	5.60
2	A₁	3243	3082	6.12
3	A₁	3222	3062	20.81
4	A₁	3193	3035	4.16
5	A₁	3180	3022	0.38
6	A₁	1665	1582	23.32
7	A₁	1587	1508	5.38
8	A₁	1493	1419	32.66
9	A₁	1428	1357	49.93
10	A₁	1306	1242	0.20
11	A₁	1237	1176	0.67
12	A₁	1076	1023	5.23
13	A₁	965	917	1.23
14	A₁	907	862	3.28
15	A₁	836	794	4.08
16	A₁	678	645	0.94
17	A₁	404	384	1.10
18	A₂	958	911	0.00
19	A₂	858	816	0.00
20	A₂	764	726	0.00
21	A₂	645	613	0.00
22	A₂	410	390	0.00
23	A₂	153	146	0.00
24	B₁	964	916	0.12
25	B₁	943	896	4.14
26	B₁	902	857	1.19
27	B₁	767	729	98.12
28	B₁	736	700	5.49
29	B₁	570	542	0.03
30	B₁	536	509	2.84
31	B₁	302	287	8.88
32	B₁	167	159	1.68
33	B₂	3263	3101	7.52
34	B₂	3214	3054	23.38
35	B₂	3181	3023	13.03
36	B₂	1787	1699	21.35
37	B₂	1650	1569	2.90
38	B₂	1517	1441	0.03
39	B₂	1479	1406	3.90
40	B₂	1412	1341	6.10
41	B₂	1309	1245	6.77
42	B₂	1268	1205	7.00
43	B₂	1192	1133	0.03
44	B₂	1095	1041	7.61
45	B₂	1053	1000	2.75
46	B₂	774	735	0.01
47	B₂	496	472	1.88
48	B₂	327	311	0.85

Unscaled Zero Point Vibrational Energy (zpe) 32190.8 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 30594.2 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/cc-pVDZ

A	B	C
0.09373	0.04137	0.02870

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.517
C2	0.000	2.721
C3	1.272	-1.919
C4	-1.272	-1.919
C5	1.607	-0.553
C6	-1.607	-0.553
C7	0.754	0.556
C8	-0.754	0.556
C9	1.158	1.910
C10	-1.158	1.910
H11	0.000	-3.614
H12	0.000	3.814
H13	2.120	-2.613
H14	-2.120	-2.613
H15	2.680	-0.320
H16	-2.680	-0.320
H17	2.193	2.255
H18	-2.193	2.255

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2373	1.4060	1.4060	2.5376	2.5376	3.1636	3.1636	4.5752	4.5752	1.0969	6.3310	2.1223	2.1223	3.4652	3.4652	5.2518	5.2518
C2	5.2373		4.8106	4.8106	3.6464	3.6464	2.2923	2.2923	1.4135	1.4135	6.3343	1.0937	5.7397	5.7397	4.0535	4.0535	2.2423	2.2423
C3	1.4060	4.8106		2.5450	1.4063	3.1869	2.5283	3.1982	3.8299	4.5344	2.1195	5.8725	1.0958	3.4630	2.1299	4.2637	4.2742	5.4252
C4	1.4060	4.8106	2.5450		3.1869	1.4063	3.1982	2.5283	4.5344	3.8299	2.1195	5.8725	3.4630	1.0958	4.2637	2.1299	5.4252	4.2742
C5	2.5376	3.6464	1.4063	3.1869		3.2136	1.3987	2.6078	2.5028	3.7020	3.4571	4.6532	2.1235	4.2586	1.0983	4.2933	2.8684	4.7250
C6	2.5376	3.6464	3.1869	1.4063	3.2136		2.6078	1.3987	3.7020	2.5028	3.4571	4.6532	4.2586	2.1235	4.2933	1.0983	4.7250	2.8684
C7	3.1636	2.2923	2.5283	3.1982	1.3987	2.6078		1.5074	1.4127	2.3422	4.2371	3.3445	3.4510	4.2780	2.1164	3.5439	2.2272	3.4020
C8	3.1636	2.2923	3.1982	2.5283	2.6078	1.3987	1.5074		2.3422	1.4127	4.2371	3.3445	4.2780	3.4510	3.5439	2.1164	3.4020	2.2272
C9	4.5752	1.4135	3.8299	4.5344	2.5028	3.7020	1.4127	2.3422		2.3154	5.6432	2.2290	4.6240	5.5856	2.7001	4.4387	1.0919	3.3689
C10	4.5752	1.4135	4.5344	3.8299	3.7020	2.5028	2.3422	1.4127	2.3154		5.6432	2.2290	5.5856	4.6240	4.4387	2.7001	3.3689	1.0919
H11	1.0969	6.3343	2.1195	2.1195	3.4571	3.4571	4.2371	4.2371	5.6432	5.6432		7.4279	2.3443	2.3443	4.2462	4.2462	6.2653	6.2653
H12	6.3310	1.0937	5.8725	5.8725	4.6532	4.6532	3.3445	3.3445	2.2290	2.2290	7.4279		6.7681	6.7681	4.9273	4.9273	2.6912	2.6912
H13	2.1223	5.7397	1.0958	3.4630	2.1235	4.2586	3.4510	4.2780	4.6240	5.5856	2.3443	6.7681		4.2403	2.3603	5.3198	4.8688	6.5044
H14	2.1223	5.7397	3.4630	1.0958	4.2586	2.1235	4.2780	3.4510	5.5856	4.6240	2.3443	6.7681	4.2403		5.3198	2.3603	6.5044	4.8688
H15	3.4652	4.0535	2.1299	4.2637	1.0983	4.2933	2.1164	3.5439	2.7001	4.4387	4.2462	4.9273	2.3603	5.3198		5.3605	2.6210	5.5123
H16	3.4652	4.0535	4.2637	2.1299	4.2933	1.0983	3.5439	2.1164	4.4387	2.7001	4.2462	4.9273	5.3198	2.3603	5.3605		5.5123	2.6210
H17	5.2518	2.2423	4.2742	5.4252	2.8684	4.7250	2.2272	3.4020	1.0919	3.3689	6.2653	2.6912	4.8688	6.5044	2.6210	5.5123		4.3869
H18	5.2518	2.2423	5.4252	4.2742	4.7250	2.8684	3.4020	2.2272	3.3689	1.0919	6.2653	2.6912	6.5044	4.8688	5.5123	2.6210	4.3869

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.925	C1	C3	H13	115.496
C1	C4	C6	128.925	C1	C4	H14	115.496
C2	C9	C7	108.399	C2	C9	H17	126.535
C2	C10	C8	108.399	C2	C10	H18	126.535
C3	C1	C4	129.653	C3	C1	H11	115.173
C3	C5	C7	128.668	C3	C5	H15	115.965
C4	C1	H11	115.173	C4	C6	C8	128.668
C4	C6	H16	115.965	C5	C3	H13	115.579
C5	C7	C8	127.581	C5	C7	C9	125.802
C6	C4	H14	115.579	C6	C8	C7	127.581
C6	C8	C10	125.802	C7	C5	H15	115.368
C7	C8	C10	106.616	C7	C9	H17	125.067
C8	C6	H16	115.368	C8	C7	C9	106.616
C8	C10	H18	125.067	C9	C2	C10	109.970
C9	C2	H12	125.015	C10	C2	H12	125.015

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)