CCCBDB calculation results Page

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

Energy calculated at MP4/cc-pVDZ

	hartrees
Energy at 0K	-384.745406
Energy at 298.15K	-384.753159
HF Energy	-383.307459
Nuclear repulsion energy	448.851445

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3232	3125
2	A₁	3203	3097
3	A₁	3181	3076
4	A₁	3152	3048
5	A₁	3139	3035
6	A₁	1629	1575
7	A₁	1566	1514
8	A₁	1475	1427
9	A₁	1416	1369
10	A₁	1289	1247
11	A₁	1221	1181
12	A₁	1063	1028
13	A₁	949	917
14	A₁	894	865
15	A₁	822	795
16	A₁	668	646
17	A₁	399	385
18	A₂	938	907
19	A₂	839	811
20	A₂	752	727
21	A₂	635	614
22	A₂	402	388
23	A₂	149	144
24	B₁	943	912
25	B₁	928	898
26	B₁	881	852
27	B₁	757	732
28	B₁	722	698
29	B₁	559	541
30	B₁	524	507
31	B₁	298	288
32	B₁	163	158
33	B₂	3223	3116
34	B₂	3172	3067
35	B₂	3141	3037
36	B₂	1637	1583
37	B₂	1563	1511
38	B₂	1469	1421
39	B₂	1425	1378
40	B₂	1370	1325
41	B₂	1295	1252
42	B₂	1237	1196
43	B₂	1175	1136
44	B₂	1054	1019
45	B₂	1038	1004
46	B₂	751	726
47	B₂	487	471
48	B₂	322	312

Unscaled Zero Point Vibrational Energy (zpe) 31574.4 cm^-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 30529.2 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 MP4/cc-pVDZ

A	B	C
0.09296	0.04097	0.02844

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

Geometric Data calculated at MP4/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.529
C2	0.000	2.735
C3	1.279	-1.928
C4	-1.279	-1.928
C5	1.613	-0.556
C6	-1.613	-0.556
C7	0.756	0.559
C8	-0.756	0.559
C9	1.162	1.919
C10	-1.162	1.919
H11	0.000	-3.629
H12	0.000	3.832
H13	2.130	-2.625
H14	-2.130	-2.625
H15	2.690	-0.322
H16	-2.690	-0.322
H17	2.201	2.265
H18	-2.201	2.265

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2634	1.4130	1.4130	2.5485	2.5485	3.1786	3.1786	4.5964	4.5964	1.1009	6.3606	2.1324	2.1324	3.4795	3.4795	5.2751	5.2751
C2	5.2634		4.8356	4.8356	3.6646	3.6646	2.3035	2.3035	1.4200	1.4200	6.3643	1.0972	5.7675	5.7675	4.0718	4.0718	2.2508	2.2508
C3	1.4130	4.8356		2.5584	1.4129	3.2016	2.5418	3.2136	3.8488	4.5562	2.1283	5.9008	1.0997	3.4798	2.1383	4.2822	4.2939	5.4498
C4	1.4130	4.8356	2.5584		3.2016	1.4129	3.2136	2.5418	4.5562	3.8488	2.1283	5.9008	3.4798	1.0997	4.2822	2.1383	5.4498	4.2939
C5	2.5485	3.6646	1.4129	3.2016		3.2263	1.4061	2.6180	2.5150	3.7179	3.4715	4.6748	2.1329	4.2773	1.1021	4.3097	2.8815	4.7442
C6	2.5485	3.6646	3.2016	1.4129	3.2263		2.6180	1.4061	3.7179	2.5150	3.4715	4.6748	4.2773	2.1329	4.3097	1.1021	4.7442	2.8815
C7	3.1786	2.3035	2.5418	3.2136	1.4061	2.6180		1.5115	1.4191	2.3508	4.2560	3.3593	3.4678	4.2971	2.1254	3.5566	2.2364	3.4141
C8	3.1786	2.3035	3.2136	2.5418	2.6180	1.4061	1.5115		2.3508	1.4191	4.2560	3.3593	4.2971	3.4678	3.5566	2.1254	3.4141	2.2364
C9	4.5964	1.4200	3.8488	4.5562	2.5150	3.7179	1.4191	2.3508		2.3240	5.6684	2.2387	4.6455	5.6108	2.7119	4.4562	1.0956	3.3811
C10	4.5964	1.4200	4.5562	3.8488	3.7179	2.5150	2.3508	1.4191	2.3240		5.6684	2.2387	5.6108	4.6455	4.4562	2.7119	3.3811	1.0956
H11	1.1009	6.3643	2.1283	2.1283	3.4715	3.4715	4.2560	4.2560	5.6684	5.6684		7.4615	2.3552	2.3552	4.2635	4.2635	6.2923	6.2923
H12	6.3606	1.0972	5.9008	5.9008	4.6748	4.6748	3.3593	3.3593	2.2387	2.2387	7.4615		6.7993	6.7993	4.9489	4.9489	2.7020	2.7020
H13	2.1324	5.7675	1.0997	3.4798	2.1329	4.2773	3.4678	4.2971	4.6455	5.6108	2.3552	6.7993		4.2605	2.3702	5.3423	4.8906	6.5326
H14	2.1324	5.7675	3.4798	1.0997	4.2773	2.1329	4.2971	3.4678	5.6108	4.6455	2.3552	6.7993	4.2605		5.3423	2.3702	6.5326	4.8906
H15	3.4795	4.0718	2.1383	4.2822	1.1021	4.3097	2.1254	3.5566	2.7119	4.4562	4.2635	4.9489	2.3702	5.3423		5.3803	2.6328	5.5335
H16	3.4795	4.0718	4.2822	2.1383	4.3097	1.1021	3.5566	2.1254	4.4562	2.7119	4.2635	4.9489	5.3423	2.3702	5.3803		5.5335	2.6328
H17	5.2751	2.2508	4.2939	5.4498	2.8815	4.7442	2.2364	3.4141	1.0956	3.3811	6.2923	2.7020	4.8906	6.5326	2.6328	5.5335		4.4026
H18	5.2751	2.2508	5.4498	4.2939	4.7442	2.8815	3.4141	2.2364	3.3811	1.0956	6.2923	2.7020	6.5326	4.8906	5.5335	2.6328	4.4026

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.806	C1	C3	H13	115.573
C1	C4	C6	128.806	C1	C4	H14	115.573
C2	C9	C7	108.453	C2	C9	H17	126.466
C2	C10	C8	108.453	C2	C10	H18	126.466
C3	C1	C4	129.734	C3	C1	H11	115.133
C3	C5	C7	128.753	C3	C5	H15	115.921
C4	C1	H11	115.133	C4	C6	C8	128.753
C4	C6	H16	115.921	C5	C3	H13	115.622
C5	C7	C8	127.574	C5	C7	C9	125.791
C6	C4	H14	115.622	C6	C8	C7	127.574
C6	C8	C10	125.791	C7	C5	H15	115.326
C7	C8	C10	106.635	C7	C9	H17	125.080
C8	C6	H16	115.326	C8	C7	C9	106.635
C8	C10	H18	125.080	C9	C2	C10	109.824
C9	C2	H12	125.088	C10	C2	H12	125.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP4/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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)