CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-383.856249
Energy at 298.15K	-383.864070
HF Energy	-383.145727
Nuclear repulsion energy	453.098688

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3338	3130	22.77
2	A₁	3306	3100	6.40
3	A₁	3277	3073	36.50
4	A₁	3242	3040	8.84
5	A₁	3230	3029	0.08
6	A₁	1739	1631	80.41
7	A₁	1673	1569	4.80
8	A₁	1574	1476	15.37
9	A₁	1512	1418	143.15
10	A₁	1371	1286	1.60
11	A₁	1328	1246	2.20
12	A₁	1145	1074	4.77
13	A₁	1010	947	1.17
14	A₁	978	918	3.64
15	A₁	888	833	10.08
16	A₁	709	665	1.66
17	A₁	435	408	2.00
18	A₂	1024	960	0.00
19	A₂	909	852	0.00
20	A₂	791	742	0.00
21	A₂	663	622	0.00
22	A₂	439	412	0.00
23	A₂	157	147	0.00
24	B₁	1036	971	1.25
25	B₁	1013	950	4.15
26	B₁	938	880	1.63
27	B₁	798	748	144.26
28	B₁	766	718	23.68
29	B₁	626	587	2.16
30	B₁	588	552	3.34
31	B₁	314	295	9.61
32	B₁	177	166	1.44
33	B₂	3322	3115	15.91
34	B₂	3265	3062	42.75
35	B₂	3232	3031	15.39
36	B₂	1734	1627	4.04
37	B₂	1605	1505	15.79
38	B₂	1582	1484	8.83
39	B₂	1510	1416	0.19
40	B₂	1413	1325	2.10
41	B₂	1392	1306	3.95
42	B₂	1298	1217	2.80
43	B₂	1225	1149	0.00
44	B₂	1129	1059	0.33
45	B₂	922	865	12.71
46	B₂	583	547	1.70
47	B₂	358	336	0.25
48	B₂	207	194	34.34

Unscaled Zero Point Vibrational Energy (zpe) 32884.7 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 30839.3 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 CISD/6-31G

A	B	C
0.09480	0.04168	0.02895

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

Geometric Data calculated at CISD/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.504
C2	0.000	2.711
C3	1.267	-1.912
C4	-1.267	-1.912
C5	1.597	-0.554
C6	-1.597	-0.554
C7	0.751	0.554
C8	-0.751	0.554
C9	1.152	1.904
C10	-1.152	1.904
H11	0.000	-3.589
H12	0.000	3.791
H13	2.105	-2.599
H14	-2.105	-2.599
H15	2.659	-0.329
H16	-2.659	-0.329
H17	2.174	2.252
H18	-2.174	2.252

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2158	1.3988	1.3988	2.5208	2.5208	3.1492	3.1492	4.5567	4.5567	1.0850	6.2959	2.1074	2.1074	3.4360	3.4360	5.2300	5.2300
C2	5.2158		4.7939	4.7939	3.6345	3.6345	2.2845	2.2845	1.4066	1.4066	6.3008	1.0801	5.7124	5.7124	4.0390	4.0390	2.2216	2.2216
C3	1.3988	4.7939		2.5344	1.3977	3.1696	2.5193	3.1866	3.8180	4.5184	2.1023	5.8426	1.0836	3.4417	2.1084	4.2337	4.2620	5.4021
C4	1.3988	4.7939	2.5344		3.1696	1.3977	3.1866	2.5193	4.5184	3.8180	2.1023	5.8426	3.4417	1.0836	4.2337	2.1084	5.4021	4.2620
C5	2.5208	3.6345	1.3977	3.1696		3.1932	1.3934	2.5958	2.4978	3.6873	3.4300	4.6292	2.1076	4.2293	1.0863	4.2619	2.8648	4.7000
C6	2.5208	3.6345	3.1696	1.3977	3.1932		2.5958	1.3934	3.6873	2.4978	3.4300	4.6292	4.2293	2.1076	4.2619	1.0863	4.7000	2.8648
C7	3.1492	2.2845	2.5193	3.1866	1.3934	2.5958		1.5022	1.4086	2.3335	4.2109	3.3236	3.4313	4.2543	2.1024	3.5227	2.2156	3.3823
C8	3.1492	2.2845	3.1866	2.5193	2.5958	1.3934	1.5022		2.3335	1.4086	4.2109	3.3236	4.2543	3.4313	3.5227	2.1024	3.3823	2.2156
C9	4.5567	1.4066	3.8180	4.5184	2.4978	3.6873	1.4086	2.3335		2.3039	5.6132	2.2110	4.6030	5.5577	2.6940	4.4172	1.0794	3.3438
C10	4.5567	1.4066	4.5184	3.8180	3.6873	2.4978	2.3335	1.4086	2.3039		5.6132	2.2110	5.5577	4.6030	4.4172	2.6940	3.3438	1.0794
H11	1.0850	6.3008	2.1023	2.1023	3.4300	3.4300	4.2109	4.2109	5.6132	5.6132		7.3810	2.3266	2.3266	4.2077	4.2077	6.2332	6.2332
H12	6.2959	1.0801	5.8426	5.8426	4.6292	4.6292	3.3236	3.3236	2.2110	2.2110	7.3810		6.7283	6.7283	4.9038	4.9038	2.6634	2.6634
H13	2.1074	5.7124	1.0836	3.4417	2.1076	4.2293	3.4313	4.2543	4.6030	5.5577	2.3266	6.7283		4.2105	2.3369	5.2778	4.8519	6.4688
H14	2.1074	5.7124	3.4417	1.0836	4.2293	2.1076	4.2543	3.4313	5.5577	4.6030	2.3266	6.7283	4.2105		5.2778	2.3369	6.4688	4.8519
H15	3.4360	4.0390	2.1084	4.2337	1.0863	4.2619	2.1024	3.5227	2.6940	4.4172	4.2077	4.9038	2.3369	5.2778		5.3186	2.6264	5.4790
H16	3.4360	4.0390	4.2337	2.1084	4.2619	1.0863	3.5227	2.1024	4.4172	2.6940	4.2077	4.9038	5.2778	2.3369	5.3186		5.4790	2.6264
H17	5.2300	2.2216	4.2620	5.4021	2.8648	4.7000	2.2156	3.3823	1.0794	3.3438	6.2332	2.6634	4.8519	6.4688	2.6264	5.4790		4.3474
H18	5.2300	2.2216	5.4021	4.2620	4.7000	2.8648	3.3823	2.2156	3.3438	1.0794	6.2332	2.6634	6.4688	4.8519	5.4790	2.6264	4.3474

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.688	C1	C3	H13	115.604
C1	C4	C6	128.688	C1	C4	H14	115.604
C2	C9	C7	108.484	C2	C9	H17	126.164
C2	C10	C8	108.484	C2	C10	H18	126.164
C3	C1	C4	129.888	C3	C1	H11	115.056
C3	C5	C7	129.009	C3	C5	H15	115.588
C4	C1	H11	115.056	C4	C6	C8	129.009
C4	C6	H16	115.588	C5	C3	H13	115.708
C5	C7	C8	127.359	C5	C7	C9	126.108
C6	C4	H14	115.708	C6	C8	C7	127.359
C6	C8	C10	126.108	C7	C5	H15	115.402
C7	C8	C10	106.533	C7	C9	H17	125.352
C8	C6	H16	115.402	C8	C7	C9	106.533
C8	C10	H18	125.352	C9	C2	C10	109.966
C9	C2	H12	125.017	C10	C2	H12	125.017

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)