CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-384.557124
Energy at 298.15K	-384.564826
HF Energy	-383.280297
Nuclear repulsion energy	453.292800

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3082	8.50
2	A₁	3244	3059	6.43
3	A₁	3219	3036	24.50
4	A₁	3190	3008	5.47
5	A₁	3172	2992	0.44
6	A₁	1673	1578	23.34
7	A₁	1612	1520	5.17
8	A₁	1518	1432	20.42
9	A₁	1458	1375	65.34
10	A₁	1328	1252	0.25
11	A₁	1273	1200	1.53
12	A₁	1104	1042	4.39
13	A₁	978	922	0.66
14	A₁	924	871	3.14
15	A₁	847	798	4.14
16	A₁	684	645	1.06
17	A₁	412	388	1.13
18	A₂	920	868	0.00
19	A₂	846	798	0.00
20	A₂	713	672	0.00
21	A₂	579	546	0.00
22	A₂	405	382	0.00
23	A₂	145	137	0.00
24	B₁	926	873	3.81
25	B₁	906	854	1.05
26	B₁	845	797	9.58
27	B₁	740	697	82.48
28	B₁	721	680	36.36
29	B₁	552	521	0.48
30	B₁	509	480	0.06
31	B₁	288	272	6.59
32	B₁	166	157	1.70
33	B₂	3260	3074	8.36
34	B₂	3212	3029	23.67
35	B₂	3173	2992	17.99
36	B₂	1749	1649	18.56
37	B₂	1662	1567	5.26
38	B₂	1533	1446	1.34
39	B₂	1509	1423	4.20
40	B₂	1444	1362	4.72
41	B₂	1352	1275	4.77
42	B₂	1304	1229	10.22
43	B₂	1225	1155	0.22
44	B₂	1122	1058	11.71
45	B₂	1083	1021	0.26
46	B₂	784	740	0.09
47	B₂	503	474	1.94
48	B₂	333	314	0.92

Unscaled Zero Point Vibrational Energy (zpe) 32205.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 30370.0 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 MP2/6-31G*

A	B	C
0.09472	0.04181	0.02901

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

Geometric Data calculated at MP2/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.504
C2	0.000	2.704
C3	1.266	-1.909
C4	-1.266	-1.909
C5	1.598	-0.550
C6	-1.598	-0.550
C7	0.751	0.554
C8	-0.751	0.554
C9	1.152	1.900
C10	-1.152	1.900
H11	0.000	-3.594
H12	0.000	3.791
H13	2.109	-2.598
H14	-2.109	-2.598
H15	2.666	-0.321
H16	-2.666	-0.321
H17	2.180	2.248
H18	-2.180	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		5.2081	1.3988	1.3988	2.5240	2.5240	3.1489	3.1489	4.5519	4.5519	1.0903	6.2949	2.1110	2.1110	3.4455	3.4455	5.2279	5.2279
C2	5.2081		4.7838	4.7838	3.6254	3.6254	2.2777	2.2777	1.4046	1.4046	6.2985	1.0868	5.7064	5.7064	4.0324	4.0324	2.2271	2.2271
C3	1.3988	4.7838		2.5319	1.3988	3.1698	2.5161	3.1837	3.8107	4.5114	2.1078	5.8389	1.0889	3.4445	2.1169	4.2404	4.2561	5.3993
C4	1.3988	4.7838	2.5319		3.1698	1.3988	3.1837	2.5161	4.5114	3.8107	2.1078	5.8389	3.4445	1.0889	4.2404	2.1169	5.3993	4.2561
C5	2.5240	3.6254	1.3988	3.1698		3.1957	1.3912	2.5957	2.4904	3.6826	3.4380	4.6258	2.1109	4.2349	1.0924	4.2699	2.8578	4.7010
C6	2.5240	3.6254	3.1698	1.3988	3.1957		2.5957	1.3912	3.6826	2.4904	3.4380	4.6258	4.2349	2.1109	4.2699	1.0924	4.7010	2.8578
C7	3.1489	2.2777	2.5161	3.1837	1.3912	2.5957		1.5028	1.4042	2.3308	4.2157	3.3231	3.4321	4.2565	2.1051	3.5276	2.2157	3.3855
C8	3.1489	2.2777	3.1837	2.5161	2.5957	1.3912	1.5028		2.3308	1.4042	4.2157	3.3231	4.2565	3.4321	3.5276	2.1051	3.3855	2.2157
C9	4.5519	1.4046	3.8107	4.5114	2.4904	3.6826	1.4042	2.3308		2.3030	5.6136	2.2140	4.5990	5.5555	2.6883	4.4166	1.0856	3.3495
C10	4.5519	1.4046	4.5114	3.8107	3.6826	2.4904	2.3308	1.4042	2.3030		5.6136	2.2140	5.5555	4.5990	4.4166	2.6883	3.3495	1.0856
H11	1.0903	6.2985	2.1078	2.1078	3.4380	3.4380	4.2157	4.2157	5.6136	5.6136		7.3853	2.3323	2.3323	4.2215	4.2215	6.2355	6.2355
H12	6.2949	1.0868	5.8389	5.8389	4.6258	4.6258	3.3231	3.3231	2.2140	2.2140	7.3853		6.7283	6.7283	4.9007	4.9007	2.6708	2.6708
H13	2.1110	5.7064	1.0889	3.4445	2.1109	4.2349	3.4321	4.2565	4.5990	5.5555	2.3323	6.7283		4.2178	2.3442	5.2900	4.8466	6.4713
H14	2.1110	5.7064	3.4445	1.0889	4.2349	2.1109	4.2565	3.4321	5.5555	4.5990	2.3323	6.7283	4.2178		5.2900	2.3442	6.4713	4.8466
H15	3.4455	4.0324	2.1169	4.2404	1.0924	4.2699	2.1051	3.5276	2.6883	4.4166	4.2215	4.9007	2.3442	5.2900		5.3319	2.6145	5.4846
H16	3.4455	4.0324	4.2404	2.1169	4.2699	1.0924	3.5276	2.1051	4.4166	2.6883	4.2215	4.9007	5.2900	2.3442	5.3319		5.4846	2.6145
H17	5.2279	2.2271	4.2561	5.3993	2.8578	4.7010	2.2157	3.3855	1.0856	3.3495	6.2355	2.6708	4.8466	6.4713	2.6145	5.4846		4.3597
H18	5.2279	2.2271	5.3993	4.2561	4.7010	2.8578	3.3855	2.2157	3.3495	1.0856	6.2355	2.6708	6.4713	4.8466	5.4846	2.6145	4.3597

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.895	C1	C3	H13	115.559
C1	C4	C6	128.895	C1	C4	H14	115.559
C2	C9	C7	108.377	C2	C9	H17	126.379
C2	C10	C8	108.377	C2	C10	H18	126.379
C3	C1	C4	129.659	C3	C1	H11	115.170
C3	C5	C7	128.800	C3	C5	H15	115.824
C4	C1	H11	115.170	C4	C6	C8	128.800
C4	C6	H16	115.824	C5	C3	H13	115.546
C5	C7	C8	127.475	C5	C7	C9	125.971
C6	C4	H14	115.546	C6	C8	C7	127.475
C6	C8	C10	125.971	C7	C5	H15	115.376
C7	C8	C10	106.555	C7	C9	H17	125.244
C8	C6	H16	115.376	C8	C7	C9	106.555
C8	C10	H18	125.244	C9	C2	C10	110.137
C9	C2	H12	124.932	C10	C2	H12	124.932

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)