CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-384.363983
Energy at 298.15K	-384.371800
HF Energy	-383.348600
Nuclear repulsion energy	456.608267

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3359	3108	16.48
2	A₁	3330	3082	8.98
3	A₁	3315	3068	27.72
4	A₁	3288	3043	8.37
5	A₁	3276	3032	0.02
6	A₁	1751	1621	94.35
7	A₁	1683	1557	7.51
8	A₁	1581	1463	45.21
9	A₁	1522	1408	143.43
10	A₁	1376	1273	0.59
11	A₁	1312	1214	0.09
12	A₁	1141	1056	6.65
13	A₁	1012	937	1.80
14	A₁	955	884	3.86
15	A₁	875	809	9.40
16	A₁	716	663	0.78
17	A₁	429	397	2.08
18	A₂	1029	952	0.00
19	A₂	916	847	0.00
20	A₂	818	757	0.00
21	A₂	708	655	0.00
22	A₂	445	412	0.00
23	A₂	165	152	0.00
24	B₁	1029	952	3.52
25	B₁	1020	944	1.07
26	B₁	969	896	0.99
27	B₁	810	750	156.91
28	B₁	780	722	0.10
29	B₁	622	575	0.28
30	B₁	585	542	8.59
31	B₁	326	301	12.68
32	B₁	179	166	2.21
33	B₂	3348	3098	15.65
34	B₂	3306	3059	39.75
35	B₂	3281	3036	10.24
36	B₂	1750	1619	7.02
37	B₂	1619	1498	13.23
38	B₂	1574	1456	15.83
39	B₂	1504	1392	0.12
40	B₂	1393	1289	3.53
41	B₂	1377	1274	5.44
42	B₂	1286	1190	3.40
43	B₂	1215	1124	0.01
44	B₂	1120	1036	0.57
45	B₂	908	841	10.14
46	B₂	575	532	0.88
47	B₂	351	325	0.49
48	B₂	165	152	25.68

Unscaled Zero Point Vibrational Energy (zpe) 33047.1 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 30578.5 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/6-311G*

A	B	C
0.09627	0.04235	0.02941

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

Geometric Data calculated at CISD/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.484
C2	0.000	2.688
C3	1.258	-1.897
C4	-1.258	-1.897
C5	1.584	-0.549
C6	-1.584	-0.549
C7	0.743	0.551
C8	-0.743	0.551
C9	1.143	1.888
C10	-1.143	1.888
H11	0.000	-3.565
H12	0.000	3.765
H13	2.093	-2.581
H14	-2.093	-2.581
H15	2.641	-0.322
H16	-2.641	-0.322
H17	2.161	2.233
H18	-2.161	2.233

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1723	1.3885	1.3885	2.5014	2.5014	3.1248	3.1248	4.5197	4.5197	1.0802	6.2491	2.0950	2.0950	3.4136	3.4136	5.1893	5.1893
C2	5.1723		4.7548	4.7548	3.6033	3.6033	2.2624	2.2624	1.3948	1.3948	6.2525	1.0768	5.6696	5.6696	4.0043	4.0043	2.2087	2.2087
C3	1.3885	4.7548		2.5166	1.3877	3.1462	2.5020	3.1620	3.7876	4.4831	2.0887	5.8002	1.0789	3.4201	2.0964	4.2058	4.2283	5.3626
C4	1.3885	4.7548	2.5166		3.1462	1.3877	3.1620	2.5020	4.4831	3.7876	2.0887	5.8002	3.4201	1.0789	4.2058	2.0964	5.3626	4.2283
C5	2.5014	3.6033	1.3877	3.1462		3.1682	1.3844	2.5734	2.4765	3.6571	3.4068	4.5948	2.0955	4.2014	1.0812	4.2314	2.8411	4.6656
C6	2.5014	3.6033	3.1462	1.3877	3.1682		2.5734	1.3844	3.6571	2.4765	3.4068	4.5948	4.2014	2.0955	4.2314	1.0812	4.6656	2.8411
C7	3.1248	2.2624	2.5020	3.1620	1.3844	2.5734		1.4854	1.3961	2.3118	4.1819	3.2985	3.4107	4.2250	2.0895	3.4946	2.2008	3.3563
C8	3.1248	2.2624	3.1620	2.5020	2.5734	1.3844	1.4854		2.3118	1.3961	4.1819	3.2985	4.2250	3.4107	3.4946	2.0895	3.3563	2.2008
C9	4.5197	1.3948	3.7876	4.4831	2.4765	3.6571	1.3961	2.3118		2.2857	5.5715	2.1969	4.5695	5.5179	2.6702	4.3823	1.0754	3.3223
C10	4.5197	1.3948	4.4831	3.7876	3.6571	2.4765	2.3118	1.3961	2.2857		5.5715	2.1969	5.5179	4.5695	4.3823	2.6702	3.3223	1.0754
H11	1.0802	6.2525	2.0887	2.0887	3.4068	3.4068	4.1819	4.1819	5.5715	5.5715		7.3293	2.3122	2.3122	4.1823	4.1823	6.1877	6.1877
H12	6.2491	1.0768	5.8002	5.8002	4.5948	4.5948	3.2985	3.2985	2.1969	2.1969	7.3293		6.6821	6.6821	4.8657	4.8657	2.6489	2.6489
H13	2.0950	5.6696	1.0789	3.4201	2.0955	4.2014	3.4107	4.2250	4.5695	5.5179	2.3122	6.6821		4.1855	2.3251	5.2455	4.8151	6.4249
H14	2.0950	5.6696	3.4201	1.0789	4.2014	2.0955	4.2250	3.4107	5.5179	4.5695	2.3122	6.6821	4.1855		5.2455	2.3251	6.4249	4.8151
H15	3.4136	4.0043	2.0964	4.2058	1.0812	4.2314	2.0895	3.4946	2.6702	4.3823	4.1823	4.8657	2.3251	5.2455		5.2824	2.5998	5.4401
H16	3.4136	4.0043	4.2058	2.0964	4.2314	1.0812	3.4946	2.0895	4.3823	2.6702	4.1823	4.8657	5.2455	2.3251	5.2824		5.4401	2.5998
H17	5.1893	2.2087	4.2283	5.3626	2.8411	4.6656	2.2008	3.3563	1.0754	3.3223	6.1877	2.6489	4.8151	6.4249	2.5998	5.4401		4.3229
H18	5.1893	2.2087	5.3626	4.2283	4.6656	2.8411	3.3563	2.2008	3.3223	1.0754	6.1877	2.6489	6.4249	4.8151	5.4401	2.5998	4.3229

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.585	C1	C3	H13	115.655
C1	C4	C6	128.585	C1	C4	H14	115.655
C2	C9	C7	108.320	C2	C9	H17	126.315
C2	C10	C8	108.320	C2	C10	H18	126.315
C3	C1	C4	129.984	C3	C1	H11	115.008
C3	C5	C7	128.995	C3	C5	H15	115.679
C4	C1	H11	115.008	C4	C6	C8	128.995
C4	C6	H16	115.679	C5	C3	H13	115.761
C5	C7	C8	127.428	C5	C7	C9	125.916
C6	C4	H14	115.761	C6	C8	C7	127.428
C6	C8	C10	125.916	C7	C5	H15	115.326
C7	C8	C10	106.656	C7	C9	H17	125.365
C8	C6	H16	115.326	C8	C7	C9	106.656
C8	C10	H18	125.365	C9	C2	C10	110.049
C9	C2	H12	124.975	C10	C2	H12	124.975

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CISD/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)