CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-384.670838
Energy at 298.15K	-384.678306
HF Energy	-383.310077
Nuclear repulsion energy	450.436824

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3127	9.49
2	A₁	3229	3098	8.01
3	A₁	3208	3078	21.18
4	A₁	3179	3050	7.25
5	A₁	3169	3040	0.03
6	A₁	1674	1606	65.74
7	A₁	1602	1537	5.43
8	A₁	1508	1447	46.37
9	A₁	1448	1389	66.84
10	A₁	1313	1260	0.01
11	A₁	1243	1193	0.06
12	A₁	1082	1038	5.29
13	A₁	969	930	1.30
14	A₁	905	869	2.70
15	A₁	834	800	5.31
16	A₁	685	657	1.01
17	A₁	406	390	1.46
18	A₂	978	938	0.00
19	A₂	868	832	0.00
20	A₂	786	754	0.00
21	A₂	671	644	0.00
22	A₂	417	400	0.00
23	A₂	157	151	0.00
24	B₁	985	945	0.43
25	B₁	969	930	3.07
26	B₁	923	885	0.45
27	B₁	779	747	96.36
28	B₁	744	714	4.88
29	B₁	582	559	0.06
30	B₁	548	526	6.02
31	B₁	308	295	9.15
32	B₁	169	162	1.48
33	B₂	3250	3118	11.01
34	B₂	3199	3069	30.79
35	B₂	3172	3043	10.77
36	B₂	1668	1600	4.22
37	B₂	1554	1490	8.67
38	B₂	1494	1434	7.01
39	B₂	1430	1372	0.75
40	B₂	1320	1266	5.29
41	B₂	1302	1249	0.77
42	B₂	1214	1165	1.95
43	B₂	1156	1109	0.08
44	B₂	1063	1019	0.56
45	B₂	861	826	9.70
46	B₂	551	529	1.53
47	B₂	332	319	0.14
48	B₂	173	166	28.06

Unscaled Zero Point Vibrational Energy (zpe) 31667.8 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 30382.1 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 QCISD/cc-pVDZ

A	B	C
0.09362	0.04127	0.02864

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.518
C2	0.000	2.725
C3	1.276	-1.922
C4	-1.276	-1.922
C5	1.607	-0.554
C6	-1.607	-0.554
C7	0.752	0.557
C8	-0.752	0.557
C9	1.158	1.912
C10	-1.158	1.912
H11	0.000	-3.616
H12	0.000	3.819
H13	2.124	-2.618
H14	-2.124	-2.618
H15	2.681	-0.321
H16	-2.681	-0.321
H17	2.195	2.259
H18	-2.195	2.259

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2421	1.4078	1.4078	2.5370	2.5370	3.1653	3.1653	4.5785	4.5785	1.0985	6.3368	2.1262	2.1262	3.4660	3.4660	5.2563	5.2563
C2	5.2421		4.8183	4.8183	3.6515	3.6515	2.2943	2.2943	1.4147	1.4147	6.3406	1.0947	5.7488	5.7488	4.0577	4.0577	2.2435	2.2435
C3	1.4078	4.8183		2.5511	1.4071	3.1904	2.5335	3.2026	3.8357	4.5411	2.1207	5.8811	1.0971	3.4698	2.1303	4.2682	4.2803	5.4331
C4	1.4078	4.8183	2.5511		3.1904	1.4071	3.2026	2.5335	4.5411	3.8357	2.1207	5.8811	3.4698	1.0971	4.2682	2.1303	5.4331	4.2803
C5	2.5370	3.6515	1.4071	3.1904		3.2138	1.4021	2.6077	2.5069	3.7052	3.4578	4.6594	2.1269	4.2632	1.0992	4.2944	2.8737	4.7291
C6	2.5370	3.6515	3.1904	1.4071	3.2138		2.6077	1.4021	3.7052	2.5069	3.4578	4.6594	4.2632	2.1269	4.2944	1.0992	4.7291	2.8737
C7	3.1653	2.2943	2.5335	3.2026	1.4021	2.6077		1.5043	1.4145	2.3420	4.2403	3.3478	3.4582	4.2836	2.1195	3.5438	2.2307	3.4028
C8	3.1653	2.2943	3.2026	2.5335	2.6077	1.4021	1.5043		2.3420	1.4145	4.2403	3.3478	4.2836	3.4582	3.5438	2.1195	3.4028	2.2307
C9	4.5785	1.4147	3.8357	4.5411	2.5069	3.7052	1.4145	2.3420		2.3161	5.6482	2.2312	4.6314	5.5936	2.7032	4.4415	1.0929	3.3705
C10	4.5785	1.4147	4.5411	3.8357	3.7052	2.5069	2.3420	1.4145	2.3161		5.6482	2.2312	5.5936	4.6314	4.4415	2.7032	3.3705	1.0929
H11	1.0985	6.3406	2.1207	2.1207	3.4578	3.4578	4.2403	4.2403	5.6482	5.6482		7.4353	2.3469	2.3469	4.2480	4.2480	6.2712	6.2712
H12	6.3368	1.0947	5.8811	5.8811	4.6594	4.6594	3.3478	3.3478	2.2312	2.2312	7.4353		6.7781	6.7781	4.9327	4.9327	2.6929	2.6929
H13	2.1262	5.7488	1.0971	3.4698	2.1269	4.2632	3.4582	4.2836	4.6314	5.5936	2.3469	6.7781		4.2477	2.3630	5.3255	4.8766	6.5135
H14	2.1262	5.7488	3.4698	1.0971	4.2632	2.1269	4.2836	3.4582	5.5936	4.6314	2.3469	6.7781	4.2477		5.3255	2.3630	6.5135	4.8766
H15	3.4660	4.0577	2.1303	4.2682	1.0992	4.2944	2.1195	3.5438	2.7032	4.4415	4.2480	4.9327	2.3630	5.3255		5.3623	2.6252	5.5162
H16	3.4660	4.0577	4.2682	2.1303	4.2944	1.0992	3.5438	2.1195	4.4415	2.7032	4.2480	4.9327	5.3255	2.3630	5.3623		5.5162	2.6252
H17	5.2563	2.2435	4.2803	5.4331	2.8737	4.7291	2.2307	3.4028	1.0929	3.3705	6.2712	2.6929	4.8766	6.5135	2.6252	5.5162		4.3892
H18	5.2563	2.2435	5.4331	4.2803	4.7291	2.8737	3.4028	2.2307	3.3705	1.0929	6.2712	2.6929	6.5135	4.8766	5.5162	2.6252	4.3892

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.656	C1	C3	H13	115.614
C1	C4	C6	128.656	C1	C4	H14	115.614
C2	C9	C7	108.377	C2	C9	H17	126.461
C2	C10	C8	108.377	C2	C10	H18	126.461
C3	C1	C4	129.932	C3	C1	H11	115.034
C3	C5	C7	128.813	C3	C5	H15	115.869
C4	C1	H11	115.034	C4	C6	C8	128.813
C4	C6	H16	115.869	C5	C3	H13	115.731
C5	C7	C8	127.565	C5	C7	C9	125.759
C6	C4	H14	115.731	C6	C8	C7	127.565
C6	C8	C10	125.759	C7	C5	H15	115.318
C7	C8	C10	106.676	C7	C9	H17	125.162
C8	C6	H16	115.318	C8	C7	C9	106.676
C8	C10	H18	125.162	C9	C2	C10	109.894
C9	C2	H12	125.053	C10	C2	H12	125.053

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)