CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-384.769270
Energy at 298.15K	-384.777059
HF Energy	-383.308193
Nuclear repulsion energy	449.239454

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 MP4=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3238	3125
2	A₁	3209	3097
3	A₁	3187	3076
4	A₁	3157	3047
5	A₁	3144	3034
6	A₁	1634	1577
7	A₁	1569	1514
8	A₁	1478	1426
9	A₁	1418	1368
10	A₁	1292	1246
11	A₁	1223	1180
12	A₁	1064	1027
13	A₁	950	917
14	A₁	895	864
15	A₁	823	794
16	A₁	669	646
17	A₁	399	385
18	A₂	943	910
19	A₂	843	814
20	A₂	757	730
21	A₂	644	621
22	A₂	404	390
23	A₂	151	145
24	B₁	948	915
25	B₁	933	901
26	B₁	886	855
27	B₁	761	734
28	B₁	725	700
29	B₁	562	542
30	B₁	527	509
31	B₁	301	290
32	B₁	164	158
33	B₂	3229	3117
34	B₂	3178	3067
35	B₂	3146	3036
36	B₂	1641	1584
37	B₂	1567	1512
38	B₂	1471	1420
39	B₂	1427	1378
40	B₂	1373	1325
41	B₂	1297	1252
42	B₂	1239	1196
43	B₂	1177	1136
44	B₂	1056	1019
45	B₂	1039	1003
46	B₂	752	726
47	B₂	488	471
48	B₂	323	312

Unscaled Zero Point Vibrational Energy (zpe) 31650.5 cm^-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 30545.9 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 MP4=FULL/cc-pVDZ

A	B	C
0.09316	0.04103	0.02848

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

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.527
C2	0.000	2.733
C3	1.278	-1.927
C4	-1.278	-1.927
C5	1.611	-0.555
C6	-1.611	-0.555
C7	0.755	0.559
C8	-0.755	0.559
C9	1.161	1.917
C10	-1.161	1.917
H11	0.000	-3.627
H12	0.000	3.829
H13	2.128	-2.622
H14	-2.128	-2.622
H15	2.687	-0.322
H16	-2.687	-0.322
H17	2.199	2.263
H18	-2.199	2.263

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2598	1.4117	1.4117	2.5463	2.5463	3.1766	3.1766	4.5933	4.5933	1.0999	6.3560	2.1305	2.1305	3.4764	3.4764	5.2711	5.2711
C2	5.2598		4.8318	4.8318	3.6615	3.6615	2.3015	2.3015	1.4189	1.4189	6.3597	1.0962	5.7626	5.7626	4.0683	4.0683	2.2490	2.2490
C3	1.4117	4.8318		2.5557	1.4117	3.1982	2.5400	3.2110	3.8459	4.5525	2.1267	5.8961	1.0986	3.4765	2.1363	4.2778	4.2905	5.4452
C4	1.4117	4.8318	2.5557		3.1982	1.4117	3.2110	2.5400	4.5525	3.8459	2.1267	5.8961	3.4765	1.0986	4.2778	2.1363	5.4452	4.2905
C5	2.5463	3.6615	1.4117	3.1982		3.2224	1.4049	2.6152	2.5130	3.7145	3.4686	4.6709	2.1309	4.2729	1.1012	4.3048	2.8793	4.7397
C6	2.5463	3.6615	3.1982	1.4117	3.2224		2.6152	1.4049	3.7145	2.5130	3.4686	4.6709	4.2729	2.1309	4.3048	1.1012	4.7397	2.8793
C7	3.1766	2.3015	2.5400	3.2110	1.4049	2.6152		1.5099	1.4179	2.3487	4.2530	3.3564	3.4648	4.2933	2.1234	3.5530	2.2345	3.4109
C8	3.1766	2.3015	3.2110	2.5400	2.6152	1.4049	1.5099		2.3487	1.4179	4.2530	3.3564	4.2933	3.4648	3.5530	2.1234	3.4109	2.2345
C9	4.5933	1.4189	3.8459	4.5525	2.5130	3.7145	1.4179	2.3487		2.3221	5.6643	2.2368	4.6414	5.6060	2.7095	4.4522	1.0946	3.3783
C10	4.5933	1.4189	4.5525	3.8459	3.7145	2.5130	2.3487	1.4179	2.3221		5.6643	2.2368	5.6060	4.6414	4.4522	2.7095	3.3783	1.0946
H11	1.0999	6.3597	2.1267	2.1267	3.4686	3.4686	4.2530	4.2530	5.6643	5.6643		7.4559	2.3536	2.3536	4.2599	4.2599	6.2875	6.2875
H12	6.3560	1.0962	5.8961	5.8961	4.6709	4.6709	3.3564	3.3564	2.2368	2.2368	7.4559		6.7934	6.7934	4.9447	4.9447	2.6998	2.6998
H13	2.1305	5.7626	1.0986	3.4765	2.1309	4.2729	3.4648	4.2933	4.6414	5.6060	2.3536	6.7934		4.2568	2.3676	5.3371	4.8862	6.5269
H14	2.1305	5.7626	3.4765	1.0986	4.2729	2.1309	4.2933	3.4648	5.6060	4.6414	2.3536	6.7934	4.2568		5.3371	2.3676	6.5269	4.8862
H15	3.4764	4.0683	2.1363	4.2778	1.1012	4.3048	2.1234	3.5530	2.7095	4.4522	4.2599	4.9447	2.3676	5.3371		5.3746	2.6306	5.5284
H16	3.4764	4.0683	4.2778	2.1363	4.3048	1.1012	3.5530	2.1234	4.4522	2.7095	4.2599	4.9447	5.3371	2.3676	5.3746		5.5284	2.6306
H17	5.2711	2.2490	4.2905	5.4452	2.8793	4.7397	2.2345	3.4109	1.0946	3.3783	6.2875	2.6998	4.8862	6.5269	2.6306	5.5284		4.3989
H18	5.2711	2.2490	5.4452	4.2905	4.7397	2.8793	3.4109	2.2345	3.3783	1.0946	6.2875	2.6998	6.5269	4.8862	5.5284	2.6306	4.3989

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.809	C1	C3	H13	115.579
C1	C4	C6	128.809	C1	C4	H14	115.579
C2	C9	C7	108.446	C2	C9	H17	126.471
C2	C10	C8	108.446	C2	C10	H18	126.471
C3	C1	C4	129.696	C3	C1	H11	115.152
C3	C5	C7	128.790	C3	C5	H15	115.901
C4	C1	H11	115.152	C4	C6	C8	128.790
C4	C6	H16	115.901	C5	C3	H13	115.611
C5	C7	C8	127.552	C5	C7	C9	125.804
C6	C4	H14	115.611	C6	C8	C7	127.552
C6	C8	C10	125.804	C7	C5	H15	115.309
C7	C8	C10	106.643	C7	C9	H17	125.082
C8	C6	H16	115.309	C8	C7	C9	106.643
C8	C10	H18	125.082	C9	C2	C10	109.821
C9	C2	H12	125.089	C10	C2	H12	125.089

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP4=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: MP4=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)