CCCBDB calculation results Page

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

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-384.658468
Energy at 298.15K	-384.666061
HF Energy	-383.310629
Nuclear repulsion energy	450.839684

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 CCD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3269	3127	8.58
2	A₁	3238	3098	8.01
3	A₁	3216	3077	20.55
4	A₁	3187	3049	6.74
5	A₁	3177	3039	0.08
6	A₁	1688	1615	47.40
7	A₁	1613	1544	4.72
8	A₁	1519	1453	51.66
9	A₁	1455	1392	67.04
10	A₁	1322	1264	0.01
11	A₁	1249	1195	0.42
12	A₁	1087	1040	4.69
13	A₁	975	933	1.12
14	A₁	912	872	3.63
15	A₁	843	806	6.63
16	A₁	688	658	1.31
17	A₁	409	391	1.56
18	A₂	982	939	0.00
19	A₂	873	835	0.00
20	A₂	786	752	0.00
21	A₂	671	642	0.00
22	A₂	418	399	0.00
23	A₂	156	150	0.00
24	B₁	988	945	0.13
25	B₁	969	927	3.87
26	B₁	928	888	0.52
27	B₁	781	747	99.02
28	B₁	747	714	4.27
29	B₁	583	558	0.01
30	B₁	551	527	4.47
31	B₁	307	294	9.11
32	B₁	169	162	1.47
33	B₂	3259	3118	10.19
34	B₂	3208	3069	29.10
35	B₂	3180	3042	10.62
36	B₂	1680	1607	1.73
37	B₂	1566	1498	6.35
38	B₂	1502	1437	5.75
39	B₂	1437	1374	1.11
40	B₂	1325	1268	5.09
41	B₂	1308	1252	0.08
42	B₂	1221	1168	2.37
43	B₂	1162	1112	0.15
44	B₂	1068	1021	0.66
45	B₂	867	829	12.52
46	B₂	564	540	3.38
47	B₂	335	321	0.00
48	B₂	234	223	35.88

Unscaled Zero Point Vibrational Energy (zpe) 31833.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 30454.9 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 CCD/cc-pVDZ

A	B	C
0.09374	0.04135	0.02870

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.516
C2	0.000	2.721
C3	1.273	-1.919
C4	-1.273	-1.919
C5	1.606	-0.554
C6	-1.606	-0.554
C7	0.754	0.557
C8	-0.754	0.557
C9	1.158	1.910
C10	-1.158	1.910
H11	0.000	-3.614
H12	0.000	3.815
H13	2.121	-2.615
H14	-2.121	-2.615
H15	2.680	-0.322
H16	-2.680	-0.322
H17	2.193	2.258
H18	-2.193	2.258

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2362	1.4059	1.4059	2.5354	2.5354	3.1634	3.1634	4.5749	4.5749	1.0981	6.3306	2.1235	2.1235	3.4633	3.4633	5.2534	5.2534
C2	5.2362		4.8114	4.8114	3.6468	3.6468	2.2913	2.2913	1.4131	1.4131	6.3343	1.0943	5.7415	5.7415	4.0545	4.0545	2.2417	2.2417
C3	1.4059	4.8114		2.5462	1.4056	3.1864	2.5300	3.1997	3.8314	4.5360	2.1194	5.8738	1.0967	3.4648	2.1286	4.2636	4.2774	5.4283
C4	1.4059	4.8114	2.5462		3.1864	1.4056	3.1997	2.5300	4.5360	3.8314	2.1194	5.8738	3.4648	1.0967	4.2636	2.1286	5.4283	4.2774
C5	2.5354	3.6468	1.4056	3.1864		3.2116	1.3997	2.6076	2.5044	3.7025	3.4558	4.6543	2.1245	4.2590	1.0988	4.2920	2.8723	4.7264
C6	2.5354	3.6468	3.1864	1.4056	3.2116		2.6076	1.3997	3.7025	2.5044	3.4558	4.6543	4.2590	2.1245	4.2920	1.0988	4.7264	2.8723
C7	3.1634	2.2913	2.5300	3.1997	1.3997	2.6076		1.5071	1.4127	2.3421	4.2380	3.3442	3.4537	4.2804	2.1174	3.5441	2.2288	3.4027
C8	3.1634	2.2913	3.1997	2.5300	2.6076	1.3997	1.5071		2.3421	1.4127	4.2380	3.3442	4.2804	3.4537	3.5441	2.1174	3.4027	2.2288
C9	4.5749	1.4131	3.8314	4.5360	2.5044	3.7025	1.4127	2.3421		2.3156	5.6441	2.2288	4.6265	5.5882	2.7019	4.4398	1.0924	3.3692
C10	4.5749	1.4131	4.5360	3.8314	3.7025	2.5044	2.3421	1.4127	2.3156		5.6441	2.2288	5.5882	4.6265	4.4398	2.7019	3.3692	1.0924
H11	1.0981	6.3343	2.1194	2.1194	3.4558	3.4558	4.2380	4.2380	5.6441	5.6441		7.4286	2.3447	2.3447	4.2447	4.2447	6.2680	6.2680
H12	6.3306	1.0943	5.8738	5.8738	4.6543	4.6543	3.3442	3.3442	2.2288	2.2288	7.4286		6.7705	6.7705	4.9291	4.9291	2.6898	2.6898
H13	2.1235	5.7415	1.0967	3.4648	2.1245	4.2590	3.4537	4.2804	4.6265	5.5882	2.3447	6.7705		4.2425	2.3598	5.3205	4.8732	6.5084
H14	2.1235	5.7415	3.4648	1.0967	4.2590	2.1245	4.2804	3.4537	5.5882	4.6265	2.3447	6.7705	4.2425		5.3205	2.3598	6.5084	4.8732
H15	3.4633	4.0545	2.1286	4.2636	1.0988	4.2920	2.1174	3.5441	2.7019	4.4398	4.2447	4.9291	2.3598	5.3205		5.3599	2.6254	5.5141
H16	3.4633	4.0545	4.2636	2.1286	4.2920	1.0988	3.5441	2.1174	4.4398	2.7019	4.2447	4.9291	5.3205	2.3598	5.3599		5.5141	2.6254
H17	5.2534	2.2417	4.2774	5.4283	2.8723	4.7264	2.2288	3.4027	1.0924	3.3692	6.2680	2.6898	4.8732	6.5084	2.6254	5.5141		4.3868
H18	5.2534	2.2417	5.4283	4.2774	4.7264	2.8723	3.4027	2.2288	3.3692	1.0924	6.2680	2.6898	6.5084	4.8732	5.5141	2.6254	4.3868

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.791	C1	C3	H13	115.553
C1	C4	C6	128.791	C1	C4	H14	115.553
C2	C9	C7	108.357	C2	C9	H17	126.461
C2	C10	C8	108.357	C2	C10	H18	126.461
C3	C1	C4	129.802	C3	C1	H11	115.099
C3	C5	C7	128.799	C3	C5	H15	115.863
C4	C1	H11	115.099	C4	C6	C8	128.799
C4	C6	H16	115.863	C5	C3	H13	115.656
C5	C7	C8	127.509	C5	C7	C9	125.863
C6	C4	H14	115.656	C6	C8	C7	127.509
C6	C8	C10	125.863	C7	C5	H15	115.338
C7	C8	C10	106.628	C7	C9	H17	125.181
C8	C6	H16	115.338	C8	C7	C9	106.628
C8	C10	H18	125.181	C9	C2	C10	110.030
C9	C2	H12	124.985	C10	C2	H12	124.985

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CCD/cc-pVDZ

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: CCD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)