CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G

	hartrees
Energy at 0K	-382.034580
Energy at 298.15K	-382.042441
HF Energy	-381.130685
Nuclear repulsion energy	449.889355

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=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3248	3101	11.30
2	A₁	3220	3075	2.83
3	A₁	3178	3035	24.73
4	A₁	3147	3004	3.22
5	A₁	3128	2987	0.51
6	A₁	1600	1528	20.82
7	A₁	1582	1511	4.99
8	A₁	1487	1420	0.11
9	A₁	1417	1353	75.29
10	A₁	1292	1234	0.04
11	A₁	1264	1207	10.41
12	A₁	1082	1033	1.71
13	A₁	955	912	2.87
14	A₁	949	906	1.55
15	A₁	853	815	6.92
16	A₁	649	620	2.81
17	A₁	421	402	1.40
18	A₂	950	907	0.00
19	A₂	853	814	0.00
20	A₂	718	685	0.00
21	A₂	618	590	0.00
22	A₂	417	398	0.00
23	A₂	144	137	0.00
24	B₁	964	920	0.18
25	B₁	934	892	6.13
26	B₁	855	816	6.31
27	B₁	748	714	108.29
28	B₁	711	679	42.40
29	B₁	600	573	0.91
30	B₁	555	530	1.10
31	B₁	287	274	10.71
32	B₁	166	159	2.29
33	B₂	3233	3087	7.38
34	B₂	3168	3025	23.13
35	B₂	3128	2987	14.08
36	B₂	1628	1554	1.43
37	B₂	1531	1462	0.92
38	B₂	1519	1451	19.95
39	B₂	1442	1377	0.08
40	B₂	1405	1341	0.18
41	B₂	1379	1317	0.31
42	B₂	1283	1225	10.20
43	B₂	1200	1145	2.10
44	B₂	1083	1034	7.30
45	B₂	1048	1000	21.76
46	B₂	777	742	2.15
47	B₂	508	485	3.15
48	B₂	344	329	1.05

Unscaled Zero Point Vibrational Energy (zpe) 31832.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 30394.0 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=FULL/3-21G

A	B	C
0.09310	0.04119	0.02856

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

Geometric Data calculated at MP2=FULL/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.519
C2	0.000	2.730
C3	1.273	-1.922
C4	-1.273	-1.922
C5	1.612	-0.557
C6	-1.612	-0.557
C7	0.767	0.554
C8	-0.767	0.554
C9	1.163	1.916
C10	-1.163	1.916
H11	0.000	-3.609
H12	0.000	3.814
H13	2.115	-2.614
H14	-2.115	-2.614
H15	2.683	-0.335
H16	-2.683	-0.335
H17	2.188	2.269
H18	-2.188	2.269

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2483	1.4061	1.4061	2.5393	2.5393	3.1665	3.1665	4.5843	4.5843	1.0909	6.3328	2.1173	2.1173	3.4593	3.4593	5.2638	5.2638
C2	5.2483		4.8229	4.8229	3.6609	3.6609	2.3072	2.3072	1.4196	1.4196	6.3392	1.0845	5.7473	5.7473	4.0729	4.0729	2.2361	2.2361
C3	1.4061	4.8229		2.5465	1.4067	3.1924	2.5270	3.2080	3.8394	4.5458	2.1139	5.8759	1.0898	3.4583	2.1228	4.2626	4.2896	5.4355
C4	1.4061	4.8229	2.5465		3.1924	1.4067	3.2080	2.5270	4.5458	3.8394	2.1139	5.8759	3.4583	1.0898	4.2626	2.1228	5.4355	4.2896
C5	2.5393	3.6609	1.4067	3.1924		3.2250	1.3959	2.6258	2.5132	3.7172	3.4523	4.6591	2.1178	4.2576	1.0932	4.3011	2.8838	4.7360
C6	2.5393	3.6609	3.1924	1.4067	3.2250		2.6258	1.3959	3.7172	2.5132	3.4523	4.6591	4.2576	2.1178	4.3011	1.0932	4.7360	2.8838
C7	3.1665	2.3072	2.5270	3.2080	1.3959	2.6258		1.5337	1.4185	2.3621	4.2331	3.3496	3.4428	4.2826	2.1119	3.5623	2.2275	3.4167
C8	3.1665	2.3072	3.2080	2.5270	2.6258	1.3959	1.5337		2.3621	1.4185	4.2331	3.3496	4.2826	3.4428	3.5623	2.1119	3.4167	2.2275
C9	4.5843	1.4196	3.8394	4.5458	2.5132	3.7172	1.4185	2.3621		2.3260	5.6462	2.2264	4.6289	5.5916	2.7156	4.4559	1.0842	3.3697
C10	4.5843	1.4196	4.5458	3.8394	3.7172	2.5132	2.3621	1.4185	2.3260		5.6462	2.2264	5.5916	4.6289	4.4559	2.7156	3.3697	1.0842
H11	1.0909	6.3392	2.1139	2.1139	3.4523	3.4523	4.2331	4.2331	5.6462	5.6462		7.4237	2.3376	2.3376	4.2333	4.2333	6.2723	6.2723
H12	6.3328	1.0845	5.8759	5.8759	4.6591	4.6591	3.3496	3.3496	2.2264	2.2264	7.4237		6.7675	6.7675	4.9409	4.9409	2.6788	2.6788
H13	2.1173	5.7473	1.0898	3.4583	2.1178	4.2576	3.4428	4.2826	4.6289	5.5916	2.3376	6.7675		4.2302	2.3491	5.3119	4.8836	6.5086
H14	2.1173	5.7473	3.4583	1.0898	4.2576	2.1178	4.2826	3.4428	5.5916	4.6289	2.3376	6.7675	4.2302		5.3119	2.3491	6.5086	4.8836
H15	3.4593	4.0729	2.1228	4.2626	1.0932	4.3011	2.1119	3.5623	2.7156	4.4559	4.2333	4.9409	2.3491	5.3119		5.3657	2.6502	5.5231
H16	3.4593	4.0729	4.2626	2.1228	4.3011	1.0932	3.5623	2.1119	4.4559	2.7156	4.2333	4.9409	5.3119	2.3491	5.3657		5.5231	2.6502
H17	5.2638	2.2361	4.2896	5.4355	2.8838	4.7360	2.2275	3.4167	1.0842	3.3697	6.2723	2.6788	4.8836	6.5086	2.6502	5.5231		4.3762
H18	5.2638	2.2361	5.4355	4.2896	4.7360	2.8838	3.4167	2.2275	3.3697	1.0842	6.2723	2.6788	6.5086	4.8836	5.5231	2.6502	4.3762

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	129.058	C1	C3	H13	115.471
C1	C4	C6	129.058	C1	C4	H14	115.471
C2	C9	C7	108.773	C2	C9	H17	126.004
C2	C10	C8	108.773	C2	C10	H18	126.004
C3	C1	C4	129.794	C3	C1	H11	115.103
C3	C5	C7	128.757	C3	C5	H15	115.679
C4	C1	H11	115.103	C4	C6	C8	128.757
C4	C6	H16	115.679	C5	C3	H13	115.471
C5	C7	C8	127.288	C5	C7	C9	126.496
C6	C4	H14	115.471	C6	C8	C7	127.288
C6	C8	C10	126.496	C7	C5	H15	115.564
C7	C8	C10	106.216	C7	C9	H17	125.223
C8	C6	H16	115.564	C8	C7	C9	106.216
C8	C10	H18	125.223	C9	C2	C10	110.022
C9	C2	H12	124.989	C10	C2	H12	124.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/3-21G

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=FULL/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)