CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-384.653021
Energy at 298.15K
HF Energy	-383.295854
Nuclear repulsion energy	454.076151

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 MP3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3338	3106	14.54
2	A₁	3309	3079	8.45
3	A₁	3281	3053	23.98
4	A₁	3251	3025	7.19
5	A₁	3240	3015	0.39
6	A₁	1699	1581	57.72
7	A₁	1643	1529	3.58
8	A₁	1548	1441	34.97
9	A₁	1487	1384	87.33
10	A₁	1346	1252	0.04
11	A₁	1280	1191	0.53
12	A₁	1116	1038	4.06
13	A₁	990	921	0.86
14	A₁	927	862	3.25
15	A₁	855	795	6.70
16	A₁	696	648	1.21
17	A₁	416	387	1.71
18	A₂	959	893	0.00
19	A₂	867	807	0.00
20	A₂	755	702	0.00
21	A₂	606	564	0.00
22	A₂	407	379	0.00
23	A₂	148	137	0.00
24	B₁	964	897	2.76
25	B₁	948	882	1.28
26	B₁	897	835	2.95
27	B₁	761	708	110.84
28	B₁	746	694	2.48
29	B₁	564	524	0.42
30	B₁	520	484	1.18
31	B₁	293	273	6.55
32	B₁	169	157	1.23
33	B₂	3327	3096	11.92
34	B₂	3272	3045	31.81
35	B₂	3241	3016	15.24
36	B₂	1704	1586	1.61
37	B₂	1585	1475	7.75
38	B₂	1539	1432	7.33
39	B₂	1473	1371	0.31
40	B₂	1361	1266	4.59
41	B₂	1344	1251	1.14
42	B₂	1257	1170	1.72
43	B₂	1189	1106	0.01
44	B₂	1097	1021	0.39
45	B₂	873	812	10.16
46	B₂	559	520	1.45
47	B₂	339	316	0.24
48	B₂	230i	214i	42.17

Unscaled Zero Point Vibrational Energy (zpe) 31977.3 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 29754.8 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 MP3/6-31+G**

A	B	C
0.09503	0.04192	0.02909

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

Geometric Data calculated at MP3/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.501
C2	0.000	2.705
C3	1.267	-1.909
C4	-1.267	-1.909
C5	1.596	-0.551
C6	-1.596	-0.551
C7	0.750	0.554
C8	-0.750	0.554
C9	1.152	1.900
C10	-1.152	1.900
H11	0.000	-3.585
H12	0.000	3.784
H13	2.103	-2.595
H14	-2.103	-2.595
H15	2.657	-0.322
H16	-2.657	-0.322
H17	2.172	2.246
H18	-2.172	2.246

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2061	1.3982	1.3982	2.5204	2.5204	3.1459	3.1459	4.5499	4.5499	1.0835	6.2853	2.1051	2.1051	3.4362	3.4362	5.2207	5.2207
C2	5.2061		4.7846	4.7846	3.6262	3.6262	2.2778	2.2778	1.4046	1.4046	6.2896	1.0792	5.7019	5.7019	4.0275	4.0275	2.2203	2.2203
C3	1.3982	4.7846		2.5331	1.3975	3.1688	2.5167	3.1831	3.8113	4.5122	2.1005	5.8323	1.0818	3.4387	2.1098	4.2322	4.2526	5.3936
C4	1.3982	4.7846	2.5331		3.1688	1.3975	3.1831	2.5167	4.5122	3.8113	2.1005	5.8323	3.4387	1.0818	4.2322	2.1098	5.3936	4.2526
C5	2.5204	3.6262	1.3975	3.1688		3.1930	1.3922	2.5935	2.4916	3.6826	3.4281	4.6197	2.1059	4.2267	1.0848	4.2595	2.8557	4.6934
C6	2.5204	3.6262	3.1688	1.3975	3.1930		2.5935	1.3922	3.6826	2.4916	3.4281	4.6197	4.2267	2.1059	4.2595	1.0848	4.6934	2.8557
C7	3.1459	2.2778	2.5167	3.1831	1.3922	2.5935		1.4995	1.4052	2.3298	4.2061	3.3159	3.4276	4.2491	2.0987	3.5174	2.2106	3.3766
C8	3.1459	2.2778	3.1831	2.5167	2.5935	1.3922	1.4995		2.3298	1.4052	4.2061	3.3159	4.2491	3.4276	3.5174	2.0987	3.3766	2.2106
C9	4.5499	1.4046	3.8113	4.5122	2.4916	3.6826	1.4052	2.3298		2.3031	5.6048	2.2077	4.5952	5.5500	2.6844	4.4095	1.0777	3.3418
C10	4.5499	1.4046	4.5122	3.8113	3.6826	2.4916	2.3298	1.4052	2.3031		5.6048	2.2077	5.5500	4.5952	4.4095	2.6844	3.3418	1.0777
H11	1.0835	6.2896	2.1005	2.1005	3.4281	3.4281	4.2061	4.2061	5.6048	5.6048		7.3688	2.3242	2.3242	4.2076	4.2076	6.2222	6.2222
H12	6.2853	1.0792	5.8323	5.8323	4.6197	4.6197	3.3159	3.3159	2.2077	2.2077	7.3688		6.7169	6.7169	4.8907	4.8907	2.6618	2.6618
H13	2.1051	5.7019	1.0818	3.4387	2.1059	4.2267	3.4276	4.2491	4.5952	5.5500	2.3242	6.7169		4.2060	2.3395	5.2747	4.8416	6.4587
H14	2.1051	5.7019	3.4387	1.0818	4.2267	2.1059	4.2491	3.4276	5.5500	4.5952	2.3242	6.7169	4.2060		5.2747	2.3395	6.4587	4.8416
H15	3.4362	4.0275	2.1098	4.2322	1.0848	4.2595	2.0987	3.5174	2.6844	4.4095	4.2076	4.8907	2.3395	5.2747		5.3137	2.6133	5.4696
H16	3.4362	4.0275	4.2322	2.1098	4.2595	1.0848	3.5174	2.0987	4.4095	2.6844	4.2076	4.8907	5.2747	2.3395	5.3137		5.4696	2.6133
H17	5.2207	2.2203	4.2526	5.3936	2.8557	4.6934	2.2106	3.3766	1.0777	3.3418	6.2222	2.6618	4.8416	6.4587	2.6133	5.4696		4.3448
H18	5.2207	2.2203	5.3936	4.2526	4.6934	2.8557	3.3766	2.2106	3.3418	1.0777	6.2222	2.6618	6.4587	4.8416	5.4696	2.6133	4.3448

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.716	C1	C3	H13	115.582
C1	C4	C6	128.716	C1	C4	H14	115.582
C2	C9	C7	108.320	C2	C9	H17	126.371
C2	C10	C8	108.320	C2	C10	H18	126.371
C3	C1	C4	129.880	C3	C1	H11	115.060
C3	C5	C7	128.882	C3	C5	H15	115.840
C4	C1	H11	115.060	C4	C6	C8	128.882
C4	C6	H16	115.840	C5	C3	H13	115.702
C5	C7	C8	127.461	C5	C7	C9	125.924
C6	C4	H14	115.702	C6	C8	C7	127.461
C6	C8	C10	125.924	C7	C5	H15	115.277
C7	C8	C10	106.615	C7	C9	H17	125.310
C8	C6	H16	115.277	C8	C7	C9	106.615
C8	C10	H18	125.310	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: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)