CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-384.671338
Energy at 298.15K	-384.679091
HF Energy	-383.295726
Nuclear repulsion energy	454.093406

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3307	3090	8.24
2	A₁	3280	3065	7.12
3	A₁	3254	3040	26.18
4	A₁	3225	3014	4.69
5	A₁	3210	3000	0.50
6	A₁	1677	1567	24.37
7	A₁	1615	1509	4.61
8	A₁	1524	1424	22.07
9	A₁	1456	1361	61.78
10	A₁	1330	1243	0.08
11	A₁	1267	1184	1.11
12	A₁	1105	1033	3.69
13	A₁	978	914	0.70
14	A₁	922	862	3.13
15	A₁	847	792	3.96
16	A₁	685	640	1.07
17	A₁	411	384	1.16
18	A₂	936	874	0.00
19	A₂	853	797	0.00
20	A₂	733	685	0.00
21	A₂	566	529	0.00
22	A₂	400	373	0.00
23	A₂	144	135	0.00
24	B₁	938	877	2.18
25	B₁	923	862	1.87
26	B₁	868	811	5.27
27	B₁	746	697	103.79
28	B₁	735	686	4.61
29	B₁	548	512	0.25
30	B₁	504	471	0.20
31	B₁	289	270	6.12
32	B₁	167	156	1.39
33	B₂	3298	3082	9.09
34	B₂	3246	3033	26.62
35	B₂	3211	3000	16.86
36	B₂	1749	1635	17.70
37	B₂	1665	1556	5.94
38	B₂	1537	1436	0.39
39	B₂	1513	1414	4.29
40	B₂	1446	1352	4.58
41	B₂	1346	1257	5.12
42	B₂	1301	1215	8.86
43	B₂	1225	1145	0.48
44	B₂	1120	1047	11.64
45	B₂	1082	1011	0.21
46	B₂	783	732	0.09
47	B₂	503	470	1.87
48	B₂	333	311	0.86

Unscaled Zero Point Vibrational Energy (zpe) 32398.7 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 30273.3 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/6-31G**

A	B	C
0.09502	0.04194	0.02910

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.701
C3	1.264	-1.906
C4	-1.264	-1.906
C5	1.596	-0.549
C6	-1.596	-0.549
C7	0.750	0.553
C8	-0.750	0.553
C9	1.149	1.897
C10	-1.149	1.897
H11	0.000	-3.584
H12	0.000	3.782
H13	2.102	-2.593
H14	-2.102	-2.593
H15	2.659	-0.321
H16	-2.659	-0.321
H17	2.173	2.242
H18	-2.173	2.242

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2011	1.3966	1.3966	2.5205	2.5205	3.1435	3.1435	4.5449	4.5449	1.0845	6.2821	2.1041	2.1041	3.4371	3.4371	5.2156	5.2156
C2	5.2011		4.7775	4.7775	3.6215	3.6215	2.2757	2.2757	1.4027	1.4027	6.2856	1.0810	5.6960	5.6960	4.0255	4.0255	2.2206	2.2206
C3	1.3966	4.7775		2.5282	1.3967	3.1659	2.5119	3.1786	3.8050	4.5044	2.1011	5.8270	1.0834	3.4355	2.1109	4.2307	4.2461	5.3865
C4	1.3966	4.7775	2.5282		3.1659	1.3967	3.1786	2.5119	4.5044	3.8050	2.1011	5.8270	3.4355	1.0834	4.2307	2.1109	5.3865	4.2461
C5	2.5205	3.6215	1.3967	3.1659		3.1929	1.3895	2.5927	2.4872	3.6778	3.4292	4.6165	2.1049	4.2255	1.0864	4.2612	2.8499	4.6900
C6	2.5205	3.6215	3.1659	1.3967	3.1929		2.5927	1.3895	3.6778	2.4872	3.4292	4.6165	4.2255	2.1049	4.2612	1.0864	4.6900	2.8499
C7	3.1435	2.2757	2.5119	3.1786	1.3895	2.5927		1.5007	1.4025	2.3274	4.2046	3.3155	3.4236	4.2462	2.0990	3.5193	2.2080	3.3758
C8	3.1435	2.2757	3.1786	2.5119	2.5927	1.3895	1.5007		2.3274	1.4025	4.2046	3.3155	4.2462	3.4236	3.5193	2.0990	3.3758	2.2080
C9	4.5449	1.4027	3.8050	4.5044	2.4872	3.6778	1.4025	2.3274		2.2988	5.6009	2.2077	4.5900	5.5437	2.6834	4.4072	1.0796	3.3398
C10	4.5449	1.4027	4.5044	3.8050	3.6778	2.4872	2.3274	1.4025	2.2988		5.6009	2.2077	5.5437	4.5900	4.4072	2.6834	3.3398	1.0796
H11	1.0845	6.2856	2.1011	2.1011	3.4292	3.4292	4.2046	4.2046	5.6009	5.6009		7.3666	2.3243	2.3243	4.2089	4.2089	6.2180	6.2180
H12	6.2821	1.0810	5.8270	5.8270	4.6165	4.6165	3.3155	3.3155	2.2077	2.2077	7.3666		6.7126	6.7126	4.8896	4.8896	2.6633	2.6633
H13	2.1041	5.6960	1.0834	3.4355	2.1049	4.2255	3.4236	4.2462	4.5900	5.5437	2.3243	6.7126		4.2042	2.3385	5.2748	4.8349	6.4532
H14	2.1041	5.6960	3.4355	1.0834	4.2255	2.1049	4.2462	3.4236	5.5437	4.5900	2.3243	6.7126	4.2042		5.2748	2.3385	6.4532	4.8349
H15	3.4371	4.0255	2.1109	4.2307	1.0864	4.2612	2.0990	3.5193	2.6834	4.4072	4.2089	4.8896	2.3385	5.2748		5.3173	2.6088	5.4690
H16	3.4371	4.0255	4.2307	2.1109	4.2612	1.0864	3.5193	2.0990	4.4072	2.6834	4.2089	4.8896	5.2748	2.3385	5.3173		5.4690	2.6088
H17	5.2156	2.2206	4.2461	5.3865	2.8499	4.6900	2.2080	3.3758	1.0796	3.3398	6.2180	2.6633	4.8349	6.4532	2.6088	5.4690		4.3451
H18	5.2156	2.2206	5.3865	4.2461	4.6900	2.8499	3.3758	2.2080	3.3398	1.0796	6.2180	2.6633	6.4532	4.8349	5.4690	2.6088	4.3451

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.931	C1	C3	H13	115.504
C1	C4	C6	128.931	C1	C4	H14	115.504
C2	C9	C7	108.440	C2	C9	H17	126.425
C2	C10	C8	108.440	C2	C10	H18	126.425
C3	C1	C4	129.673	C3	C1	H11	115.163
C3	C5	C7	128.719	C3	C5	H15	115.882
C4	C1	H11	115.163	C4	C6	C8	128.719
C4	C6	H16	115.882	C5	C3	H13	115.565
C5	C7	C8	127.513	C5	C7	C9	125.955
C6	C4	H14	115.565	C6	C8	C7	127.513
C6	C8	C10	125.955	C7	C5	H15	115.399
C7	C8	C10	106.531	C7	C9	H17	125.136
C8	C6	H16	115.399	C8	C7	C9	106.531
C8	C10	H18	125.136	C9	C2	C10	110.058
C9	C2	H12	124.971	C10	C2	H12	124.971

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2=FULL/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=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)