CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-384.585998
Energy at 298.15K
HF Energy	-383.280894
Nuclear repulsion energy	453.732549

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3090	13.78
2	A₁	3265	3064	7.32
3	A₁	3238	3039	22.02
4	A₁	3208	3011	6.75
5	A₁	3197	3001	0.32
6	A₁	1697	1593	57.07
7	A₁	1640	1540	4.09
8	A₁	1543	1448	35.41
9	A₁	1487	1396	89.61
10	A₁	1344	1261	0.01
11	A₁	1285	1207	0.79
12	A₁	1115	1047	5.26
13	A₁	991	930	0.91
14	A₁	929	872	3.23
15	A₁	855	802	6.99
16	A₁	697	654	1.21
17	A₁	417	392	1.68
18	A₂	949	891	0.00
19	A₂	863	810	0.00
20	A₂	741	696	0.00
21	A₂	630	592	0.00
22	A₂	416	391	0.00
23	A₂	151	142	0.00
24	B₁	955	897	4.31
25	B₁	936	878	0.81
26	B₁	879	825	5.00
27	B₁	758	711	107.49
28	B₁	737	692	19.70
29	B₁	573	538	0.79
30	B₁	535	502	1.16
31	B₁	298	280	7.37
32	B₁	170	159	1.50
33	B₂	3282	3080	10.64
34	B₂	3229	3031	29.17
35	B₂	3199	3002	13.78
36	B₂	1702	1597	1.32
37	B₂	1581	1484	8.89
38	B₂	1536	1442	8.31
39	B₂	1469	1378	0.60
40	B₂	1365	1281	4.12
41	B₂	1347	1264	1.86
42	B₂	1253	1176	2.05
43	B₂	1189	1116	0.00
44	B₂	1098	1030	0.58
45	B₂	876	822	10.43
46	B₂	559	525	1.37
47	B₂	340	320	0.28
48	B₂	225i	211i	42.16

Unscaled Zero Point Vibrational Energy (zpe) 31795.0 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 29842.8 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 MP3/6-31G*

A	B	C
0.09492	0.04188	0.02906

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.703
C3	1.266	-1.908
C4	-1.266	-1.908
C5	1.596	-0.551
C6	-1.596	-0.551
C7	0.750	0.553
C8	-0.750	0.553
C9	1.150	1.899
C10	-1.150	1.899
H11	0.000	-3.588
H12	0.000	3.787
H13	2.106	-2.597
H14	-2.106	-2.597
H15	2.662	-0.322
H16	-2.662	-0.322
H17	2.176	2.248
H18	-2.176	2.248

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2023	1.3972	1.3972	2.5194	2.5194	3.1437	3.1437	4.5467	4.5467	1.0886	6.2870	2.1087	2.1087	3.4390	3.4390	5.2224	5.2224
C2	5.2023		4.7808	4.7808	3.6236	3.6236	2.2762	2.2762	1.4034	1.4034	6.2909	1.0846	5.7028	5.7028	4.0294	4.0294	2.2232	2.2232
C3	1.3972	4.7808		2.5311	1.3968	3.1672	2.5144	3.1807	3.8083	4.5086	2.1039	5.8338	1.0873	3.4417	2.1126	4.2353	4.2538	5.3955
C4	1.3972	4.7808	2.5311		3.1672	1.3968	3.1807	2.5144	4.5086	3.8083	2.1039	5.8338	3.4417	1.0873	4.2353	2.1126	5.3955	4.2538
C5	2.5194	3.6236	1.3968	3.1672		3.1923	1.3911	2.5924	2.4897	3.6802	3.4316	4.6221	2.1090	4.2305	1.0899	4.2642	2.8576	4.6968
C6	2.5194	3.6236	3.1672	1.3968	3.1923		2.5924	1.3911	3.6802	2.4897	3.4316	4.6221	4.2305	2.1090	4.2642	1.0899	4.6968	2.8576
C7	3.1437	2.2762	2.5144	3.1807	1.3911	2.5924		1.4991	1.4042	2.3283	4.2089	3.3196	3.4300	4.2521	2.1033	3.5220	2.2149	3.3809
C8	3.1437	2.2762	3.1807	2.5144	2.5924	1.3911	1.4991		2.3283	1.4042	4.2089	3.3196	4.2521	3.4300	3.5220	2.1033	3.3809	2.2149
C9	4.5467	1.4034	3.8083	4.5086	2.4897	3.6802	1.4042	2.3283		2.3010	5.6066	2.2111	4.5964	5.5516	2.6868	4.4124	1.0833	3.3449
C10	4.5467	1.4034	4.5086	3.8083	3.6802	2.4897	2.3283	1.4042	2.3010		5.6066	2.2111	5.5516	4.5964	4.4124	2.6868	3.3449	1.0833
H11	1.0886	6.2909	2.1039	2.1039	3.4316	3.4316	4.2089	4.2089	5.6066	5.6066		7.3756	2.3281	2.3281	4.2134	4.2134	6.2285	6.2285
H12	6.2870	1.0846	5.8338	5.8338	4.6221	4.6221	3.3196	3.3196	2.2111	2.2111	7.3756		6.7226	6.7226	4.8964	4.8964	2.6657	2.6657
H13	2.1087	5.7028	1.0873	3.4417	2.1090	4.2305	3.4300	4.2521	4.5964	5.5516	2.3281	6.7226		4.2129	2.3414	5.2831	4.8450	6.4660
H14	2.1087	5.7028	3.4417	1.0873	4.2305	2.1090	4.2521	3.4300	5.5516	4.5964	2.3281	6.7226	4.2129		5.2831	2.3414	6.4660	4.8450
H15	3.4390	4.0294	2.1126	4.2353	1.0899	4.2642	2.1033	3.5220	2.6868	4.4124	4.2134	4.8964	2.3414	5.2831		5.3238	2.6155	5.4783
H16	3.4390	4.0294	4.2353	2.1126	4.2642	1.0899	3.5220	2.1033	4.4124	2.6868	4.2134	4.8964	5.2831	2.3414	5.3238		5.4783	2.6155
H17	5.2224	2.2232	4.2538	5.3955	2.8576	4.6968	2.2149	3.3809	1.0833	3.3449	6.2285	2.6657	4.8450	6.4660	2.6155	5.4783		4.3523
H18	5.2224	2.2232	5.3955	4.2538	4.6968	2.8576	3.3809	2.2149	3.3449	1.0833	6.2285	2.6657	6.4660	4.8450	5.4783	2.6155	4.3523

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.766	C1	C3	H13	115.586
C1	C4	C6	128.766	C1	C4	H14	115.586
C2	C9	C7	108.342	C2	C9	H17	126.293
C2	C10	C8	108.342	C2	C10	H18	126.293
C3	C1	C4	129.851	C3	C1	H11	115.074
C3	C5	C7	128.820	C3	C5	H15	115.774
C4	C1	H11	115.074	C4	C6	C8	128.820
C4	C6	H16	115.774	C5	C3	H13	115.648
C5	C7	C8	127.488	C5	C7	C9	125.920
C6	C4	H14	115.648	C6	C8	C7	127.488
C6	C8	C10	125.920	C7	C5	H15	115.406
C7	C8	C10	106.592	C7	C9	H17	125.365
C8	C6	H16	115.406	C8	C7	C9	106.592
C8	C10	H18	125.365	C9	C2	C10	110.132
C9	C2	H12	124.934	C10	C2	H12	124.934

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)