CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-60.193471
Energy at 298.15K
HF Energy	-59.323437
Nuclear repulsion energy	219.056527

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3169	3093	28.43
2	A₁	3139	3064	6.25
3	A₁	3124	3049	57.18
4	A₁	3091	3016	6.39
5	A₁	3075	3001	0.94
6	A₁	1598	1560	26.69
7	A₁	1546	1509	3.31
8	A₁	1458	1423	2.49
9	A₁	1413	1379	90.98
10	A₁	1266	1236	0.60
11	A₁	1236	1206	3.46
12	A₁	1062	1037	4.71
13	A₁	922	900	1.98
14	A₁	903	881	3.97
15	A₁	832	812	6.18
16	A₁	643	628	1.63
17	A₁	401	392	1.25
18	A₂	723	706	0.00
19	A₂	662	647	0.00
20	A₂	450	440	0.00
21	A₂	208	203	0.00
22	A₂	117	115	0.00
23	A₂	740i	722i	0.00
24	B₁	730	713	9.99
25	B₁	687	671	0.12
26	B₁	639	623	57.01
27	B₁	599	584	2.64
28	B₁	577	563	102.23
29	B₁	207	202	3.86
30	B₁	155	151	0.58
31	B₁	434i	423i	18.53
32	B₁	734i	716i	6.36
33	B₂	3154	3078	23.66
34	B₂	3111	3037	57.51
35	B₂	3076	3002	24.97
36	B₂	1605	1566	0.61
37	B₂	1526	1490	12.41
38	B₂	1475	1440	3.77
39	B₂	1408	1374	0.41
40	B₂	1377	1344	3.49
41	B₂	1321	1289	3.02
42	B₂	1252	1222	14.06
43	B₂	1171	1143	1.57
44	B₂	1056	1030	20.60
45	B₂	1031	1006	7.07
46	B₂	749	731	0.98
47	B₂	487	475	3.50
48	B₂	326	318	1.04

Unscaled Zero Point Vibrational Energy (zpe) 28424.3 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 27742.1 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 MP2/CEP-121G

A	B	C
0.09066	0.04003	0.02777

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

Geometric Data calculated at MP2/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.559
C2	0.000	2.769
C3	1.295	-1.951
C4	-1.295	-1.951
C5	1.636	-0.562
C6	-1.636	-0.562
C7	0.769	0.563
C8	-0.769	0.563
C9	1.178	1.942
C10	-1.178	1.942
H11	0.000	-3.657
H12	0.000	3.862
H13	2.143	-2.646
H14	-2.143	-2.646
H15	2.712	-0.333
H16	-2.712	-0.333
H17	2.213	2.291
H18	-2.213	2.291

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.3280	1.4306	1.4306	2.5820	2.5820	3.2159	3.2159	4.6533	4.6533	1.0975	6.4210	2.1452	2.1452	3.5086	3.5086	5.3317	5.3317
C2	5.3280		4.8941	4.8941	3.7106	3.7106	2.3358	2.3358	1.4389	1.4389	6.4255	1.0930	5.8234	5.8234	4.1195	4.1195	2.2642	2.2642
C3	1.4306	4.8941		2.5897	1.4305	3.2435	2.5686	3.2530	3.8952	4.6124	2.1416	5.9552	1.0968	3.5078	2.1508	4.3209	4.3405	5.5049
C4	1.4306	4.8941	2.5897		3.2435	1.4305	3.2530	2.5686	4.6124	3.8952	2.1416	5.9552	3.5078	1.0968	4.3209	2.1508	5.5049	4.3405
C5	2.5820	3.7106	1.4305	3.2435		3.2721	1.4202	2.6554	2.5457	3.7670	3.5008	4.7164	2.1450	4.3160	1.0996	4.3536	2.9108	4.7914
C6	2.5820	3.7106	3.2435	1.4305	3.2721		2.6554	1.4202	3.7670	2.5457	3.5008	4.7164	4.3160	2.1450	4.3536	1.0996	4.7914	2.9108
C7	3.2159	2.3358	2.5686	3.2530	1.4202	2.6554		1.5384	1.4385	2.3862	4.2895	3.3870	3.4910	4.3338	2.1389	3.5941	2.2520	3.4470
C8	3.2159	2.3358	3.2530	2.5686	2.6554	1.4202	1.5384		2.3862	1.4385	4.2895	3.3870	4.3338	3.4910	3.5941	2.1389	3.4470	2.2520
C9	4.6533	1.4389	3.8952	4.6124	2.5457	3.7670	1.4385	2.3862		2.3560	5.7218	2.2520	4.6888	5.6643	2.7436	4.5060	1.0925	3.4092
C10	4.6533	1.4389	4.6124	3.8952	3.7670	2.5457	2.3862	1.4385	2.3560		5.7218	2.2520	5.6643	4.6888	4.5060	2.7436	3.4092	1.0925
H11	1.0975	6.4255	2.1416	2.1416	3.5008	3.5008	4.2895	4.2895	5.7218	5.7218		7.5185	2.3699	2.3699	4.2898	4.2898	6.3465	6.3465
H12	6.4210	1.0930	5.9552	5.9552	4.7164	4.7164	3.3870	3.3870	2.2520	2.2520	7.5185		6.8515	6.8515	4.9945	4.9945	2.7139	2.7139
H13	2.1452	5.8234	1.0968	3.5078	2.1450	4.3160	3.4910	4.3338	4.6888	5.6643	2.3699	6.8515		4.2869	2.3820	5.3779	4.9376	6.5846
H14	2.1452	5.8234	3.5078	1.0968	4.3160	2.1450	4.3338	3.4910	5.6643	4.6888	2.3699	6.8515	4.2869		5.3779	2.3820	6.5846	4.9376
H15	3.5086	4.1195	2.1508	4.3209	1.0996	4.3536	2.1389	3.5941	2.7436	4.5060	4.2898	4.9945	2.3820	5.3779		5.4230	2.6707	5.5802
H16	3.5086	4.1195	4.3209	2.1508	4.3536	1.0996	3.5941	2.1389	4.5060	2.7436	4.2898	4.9945	5.3779	2.3820	5.4230		5.5802	2.6707
H17	5.3317	2.2642	4.3405	5.5049	2.9108	4.7914	2.2520	3.4470	1.0925	3.4092	6.3465	2.7139	4.9376	6.5846	2.6707	5.5802		4.4267
H18	5.3317	2.2642	5.5049	4.3405	4.7914	2.9108	3.4470	2.2520	3.4092	1.0925	6.3465	2.7139	6.5846	4.9376	5.5802	2.6707	4.4267

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.961	C1	C3	H13	115.525
C1	C4	C6	128.961	C1	C4	H14	115.525
C2	C9	C7	108.536	C2	C9	H17	126.333
C2	C10	C8	108.536	C2	C10	H18	126.333
C3	C1	C4	129.675	C3	C1	H11	115.163
C3	C5	C7	128.586	C3	C5	H15	115.828
C4	C1	H11	115.163	C4	C6	C8	128.586
C4	C6	H16	115.828	C5	C3	H13	115.514
C5	C7	C8	127.616	C5	C7	C9	125.874
C6	C4	H14	115.514	C6	C8	C7	127.616
C6	C8	C10	125.874	C7	C5	H15	115.586
C7	C8	C10	106.510	C7	C9	H17	125.131
C8	C6	H16	115.586	C8	C7	C9	106.510
C8	C10	H18	125.131	C9	C2	C10	109.908
C9	C2	H12	125.046	C10	C2	H12	125.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)