CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-384.650016
Energy at 298.15K
HF Energy	-383.295715
Nuclear repulsion energy	453.980888

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3105	13.15
2	A₁	3283	3078	9.34
3	A₁	3255	3052	28.12
4	A₁	3226	3025	7.38
5	A₁	3215	3015	0.31
6	A₁	1702	1596	42.74
7	A₁	1641	1538	3.61
8	A₁	1546	1450	35.69
9	A₁	1483	1390	80.53
10	A₁	1344	1260	0.02
11	A₁	1278	1199	0.80
12	A₁	1115	1045	3.36
13	A₁	988	927	0.60
14	A₁	926	868	3.55
15	A₁	854	800	6.35
16	A₁	694	651	1.49
17	A₁	415	389	1.58
18	A₂	962	902	0.00
19	A₂	867	813	0.00
20	A₂	759	712	0.00
21	A₂	612	574	0.00
22	A₂	409	383	0.00
23	A₂	148	139	0.00
24	B₁	964	904	2.07
25	B₁	951	892	2.15
26	B₁	899	843	2.27
27	B₁	764	716	110.27
28	B₁	746	700	0.13
29	B₁	566	531	0.32
30	B₁	528	495	1.13
31	B₁	295	277	6.50
32	B₁	169	158	1.18
33	B₂	3302	3096	12.97
34	B₂	3246	3044	34.83
35	B₂	3217	3016	15.12
36	B₂	1703	1597	1.00
37	B₂	1587	1488	6.33
38	B₂	1536	1440	6.02
39	B₂	1470	1378	0.40
40	B₂	1358	1273	4.16
41	B₂	1341	1258	0.79
42	B₂	1255	1177	1.70
43	B₂	1187	1113	0.01
44	B₂	1095	1027	0.35
45	B₂	875	821	11.06
46	B₂	562	527	2.20
47	B₂	339	318	0.10
48	B₂	95i	89i	41.23

Unscaled Zero Point Vibrational Energy (zpe) 31947.3 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 29953.8 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/6-31G**

A	B	C
0.09500	0.04190	0.02908

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

Geometric Data calculated at CCD/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.702
C3	1.265	-1.907
C4	-1.265	-1.907
C5	1.596	-0.551
C6	-1.596	-0.551
C7	0.750	0.554
C8	-0.750	0.554
C9	1.150	1.898
C10	-1.150	1.898
H11	0.000	-3.584
H12	0.000	3.783
H13	2.103	-2.594
H14	-2.103	-2.594
H15	2.658	-0.323
H16	-2.658	-0.323
H17	2.172	2.245
H18	-2.172	2.245

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2017	1.3968	1.3968	2.5193	2.5193	3.1442	3.1442	4.5461	4.5461	1.0847	6.2824	2.1048	2.1048	3.4354	3.4354	5.2179	5.2179
C2	5.2017		4.7794	4.7794	3.6230	3.6230	2.2756	2.2756	1.4029	1.4029	6.2864	1.0808	5.6982	5.6982	4.0270	4.0270	2.2199	2.2199
C3	1.3968	4.7794		2.5296	1.3964	3.1662	2.5139	3.1805	3.8073	4.5071	2.1008	5.8287	1.0835	3.4369	2.1094	4.2305	4.2496	5.3897
C4	1.3968	4.7794	2.5296		3.1662	1.3964	3.1805	2.5139	4.5071	3.8073	2.1008	5.8287	3.4369	1.0835	4.2305	2.1094	5.3897	4.2496
C5	2.5193	3.6230	1.3964	3.1662		3.1921	1.3909	2.5931	2.4893	3.6794	3.4281	4.6178	2.1055	4.2257	1.0860	4.2601	2.8538	4.6917
C6	2.5193	3.6230	3.1662	1.3964	3.1921		2.5931	1.3909	3.6794	2.4893	3.4281	4.6178	4.2257	2.1055	4.2601	1.0860	4.6917	2.8538
C7	3.1442	2.2756	2.5139	3.1805	1.3909	2.5931		1.5004	1.4030	2.3280	4.2055	3.3151	3.4260	4.2482	2.0996	3.5192	2.2094	3.3764
C8	3.1442	2.2756	3.1805	2.5139	2.5931	1.3909	1.5004		2.3280	1.4030	4.2055	3.3151	4.2482	3.4260	3.5192	2.0996	3.3764	2.2094
C9	4.5461	1.4029	3.8073	4.5071	2.4893	3.6794	1.4030	2.3280		2.3000	5.6022	2.2075	4.5925	5.5465	2.6852	4.4087	1.0793	3.3403
C10	4.5461	1.4029	4.5071	3.8073	3.6794	2.4893	2.3280	1.4030	2.3000		5.6022	2.2075	5.5465	4.5925	4.4087	2.6852	3.3403	1.0793
H11	1.0847	6.2864	2.1008	2.1008	3.4281	3.4281	4.2055	4.2055	5.6022	5.6022		7.3672	2.3242	2.3242	4.2072	4.2072	6.2206	6.2206
H12	6.2824	1.0808	5.8287	5.8287	4.6178	4.6178	3.3151	3.3151	2.2075	2.2075	7.3672		6.7146	6.7146	4.8912	4.8912	2.6618	2.6618
H13	2.1048	5.6982	1.0835	3.4369	2.1055	4.2257	3.4260	4.2482	4.5925	5.5465	2.3242	6.7146		4.2054	2.3377	5.2745	4.8391	6.4566
H14	2.1048	5.6982	3.4369	1.0835	4.2257	2.1055	4.2482	3.4260	5.5465	4.5925	2.3242	6.7146	4.2054		5.2745	2.3377	6.4566	4.8391
H15	3.4354	4.0270	2.1094	4.2305	1.0860	4.2601	2.0996	3.5192	2.6852	4.4087	4.2072	4.8912	2.3377	5.2745		5.3159	2.6133	5.4704
H16	3.4354	4.0270	4.2305	2.1094	4.2601	1.0860	3.5192	2.0996	4.4087	2.6852	4.2072	4.8912	5.2745	2.3377	5.3159		5.4704	2.6133
H17	5.2179	2.2199	4.2496	5.3897	2.8538	4.6917	2.2094	3.3764	1.0793	3.3403	6.2206	2.6618	4.8391	6.4566	2.6133	5.4704		4.3446
H18	5.2179	2.2199	5.3897	4.2496	4.6917	2.8538	3.3764	2.2094	3.3403	1.0793	6.2206	2.6618	6.4566	4.8391	5.4704	2.6133	4.3446

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.827	C1	C3	H13	115.544
C1	C4	C6	128.827	C1	C4	H14	115.544
C2	C9	C7	108.386	C2	C9	H17	126.359
C2	C10	C8	108.386	C2	C10	H18	126.359
C3	C1	C4	129.788	C3	C1	H11	115.106
C3	C5	C7	128.826	C3	C5	H15	115.800
C4	C1	H11	115.106	C4	C6	C8	128.826
C4	C6	H16	115.800	C5	C3	H13	115.629
C5	C7	C8	127.453	C5	C7	C9	125.992
C6	C4	H14	115.629	C6	C8	C7	127.453
C6	C8	C10	125.992	C7	C5	H15	115.374
C7	C8	C10	106.555	C7	C9	H17	125.255
C8	C6	H16	115.374	C8	C7	C9	106.555
C8	C10	H18	125.255	C9	C2	C10	110.118
C9	C2	H12	124.941	C10	C2	H12	124.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CCD/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: CCD/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)