CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-381.849293
Energy at 298.15K
HF Energy	-381.136694
Nuclear repulsion energy	454.486337

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3345	3117	14.15
2	A₁	3315	3089	4.19
3	A₁	3276	3052	21.63
4	A₁	3242	3021	5.46
5	A₁	3231	3010	0.11
6	A₁	1706	1589	68.52
7	A₁	1664	1551	4.13
8	A₁	1565	1458	2.57
9	A₁	1490	1389	143.36
10	A₁	1358	1265	4.17
11	A₁	1329	1238	8.32
12	A₁	1137	1059	3.49
13	A₁	1001	933	1.49
14	A₁	988	921	3.24
15	A₁	888	827	12.77
16	A₁	696	648	2.89
17	A₁	439	409	2.25
18	A₂	1050	978	0.00
19	A₂	923	860	0.00
20	A₂	828	771	0.00
21	A₂	705	656	0.00
22	A₂	447	417	0.00
23	A₂	159	148	0.00
24	B₁	1070	997	0.37
25	B₁	1031	960	6.95
26	B₁	976	909	0.25
27	B₁	818	762	165.21
28	B₁	780	727	0.77
29	B₁	649	604	3.22
30	B₁	608	566	7.81
31	B₁	316	295	13.90
32	B₁	177	165	1.96
33	B₂	3330	3102	8.70
34	B₂	3265	3042	24.91
35	B₂	3232	3011	10.59
36	B₂	1716	1598	1.85
37	B₂	1591	1482	17.34
38	B₂	1571	1464	9.92
39	B₂	1505	1402	1.52
40	B₂	1429	1331	0.09
41	B₂	1399	1303	4.85
42	B₂	1298	1209	2.27
43	B₂	1221	1138	0.03
44	B₂	1129	1052	0.24
45	B₂	914	851	9.73
46	B₂	573	534	0.41
47	B₂	360	336	0.66
48	B₂	278i	259i	38.33

Unscaled Zero Point Vibrational Energy (zpe) 32730.6 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 30491.8 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 CID/3-21G

A	B	C
0.09517	0.04200	0.02914

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

Geometric Data calculated at CID/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.492
C2	0.000	2.703
C3	1.262	-1.904
C4	-1.262	-1.904
C5	1.594	-0.553
C6	-1.594	-0.553
C7	0.754	0.549
C8	-0.754	0.549
C9	1.150	1.897
C10	-1.150	1.897
H11	0.000	-3.575
H12	0.000	3.779
H13	2.097	-2.591
H14	-2.097	-2.591
H15	2.655	-0.330
H16	-2.655	-0.330
H17	2.168	2.246
H18	-2.168	2.246

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1948	1.3921	1.3921	2.5102	2.5102	3.1334	3.1334	4.5376	4.5376	1.0828	6.2713	2.0992	2.0992	3.4240	3.4240	5.2105	5.2105
C2	5.1948		4.7763	4.7763	3.6247	3.6247	2.2818	2.2818	1.4041	1.4041	6.2776	1.0765	5.6938	5.6938	4.0304	4.0304	2.2156	2.2156
C3	1.3921	4.7763		2.5236	1.3914	3.1592	2.5051	3.1752	3.8029	4.5019	2.0939	5.8215	1.0814	3.4282	2.1020	4.2211	4.2477	5.3838
C4	1.3921	4.7763	2.5236		3.1592	1.3914	3.1752	2.5051	4.5019	3.8029	2.0939	5.8215	3.4282	1.0814	4.2211	2.1020	5.3838	4.2477
C5	2.5102	3.6247	1.3914	3.1592		3.1877	1.3854	2.5938	2.4900	3.6787	3.4167	4.6159	2.0993	4.2161	1.0842	4.2545	2.8570	4.6888
C6	2.5102	3.6247	3.1592	1.3914	3.1877		2.5938	1.3854	3.6787	2.4900	3.4167	4.6159	4.2161	2.0993	4.2545	1.0842	4.6888	2.8570
C7	3.1334	2.2818	2.5051	3.1752	1.3854	2.5938		1.5084	1.4051	2.3333	4.1925	3.3169	3.4151	4.2413	2.0940	3.5205	2.2086	3.3791
C8	3.1334	2.2818	3.1752	2.5051	2.5938	1.3854	1.5084		2.3333	1.4051	4.1925	3.3169	4.2413	3.4151	3.5205	2.0940	3.3791	2.2086
C9	4.5376	1.4041	3.8029	4.5019	2.4900	3.6787	1.4051	2.3333		2.3003	5.5918	2.2055	4.5871	5.5397	2.6878	4.4088	1.0759	3.3364
C10	4.5376	1.4041	4.5019	3.8029	3.6787	2.4900	2.3333	1.4051	2.3003		5.5918	2.2055	5.5397	4.5871	4.4088	2.6878	3.3364	1.0759
H11	1.0828	6.2776	2.0939	2.0939	3.4167	3.4167	4.1925	4.1925	5.5918	5.5918		7.3541	2.3162	2.3162	4.1927	4.1927	6.2115	6.2115
H12	6.2713	1.0765	5.8215	5.8215	4.6159	4.6159	3.3169	3.3169	2.2055	2.2055	7.3541		6.7064	6.7064	4.8920	4.8920	2.6554	2.6554
H13	2.0992	5.6938	1.0814	3.4282	2.0993	4.2161	3.4151	4.2413	4.5871	5.5397	2.3162	6.7064		4.1937	2.3290	5.2623	4.8374	6.4486
H14	2.0992	5.6938	3.4282	1.0814	4.2161	2.0993	4.2413	3.4151	5.5397	4.5871	2.3162	6.7064	4.1937		5.2623	2.3290	6.4486	4.8374
H15	3.4240	4.0304	2.1020	4.2211	1.0842	4.2545	2.0940	3.5205	2.6878	4.4088	4.1927	4.8920	2.3290	5.2623		5.3097	2.6213	5.4675
H16	3.4240	4.0304	4.2211	2.1020	4.2545	1.0842	3.5205	2.0940	4.4088	2.6878	4.1927	4.8920	5.2623	2.3290	5.3097		5.4675	2.6213
H17	5.2105	2.2156	4.2477	5.3838	2.8570	4.6888	2.2086	3.3791	1.0759	3.3364	6.2115	2.6554	4.8374	6.4486	2.6213	5.4675		4.3360
H18	5.2105	2.2156	5.3838	4.2477	4.6888	2.8570	3.3791	2.2086	3.3364	1.0759	6.2115	2.6554	6.4486	4.8374	5.4675	2.6213	4.3360

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.800	C1	C3	H13	115.564
C1	C4	C6	128.800	C1	C4	H14	115.564
C2	C9	C7	108.632	C2	C9	H17	126.095
C2	C10	C8	108.632	C2	C10	H18	126.095
C3	C1	C4	130.017	C3	C1	H11	114.992
C3	C5	C7	128.885	C3	C5	H15	115.680
C4	C1	H11	114.992	C4	C6	C8	128.885
C4	C6	H16	115.680	C5	C3	H13	115.636
C5	C7	C8	127.307	C5	C7	C9	126.325
C6	C4	H14	115.636	C6	C8	C7	127.307
C6	C8	C10	126.325	C7	C5	H15	115.436
C7	C8	C10	106.368	C7	C9	H17	125.273
C8	C6	H16	115.436	C8	C7	C9	106.368
C8	C10	H18	125.273	C9	C2	C10	110.000
C9	C2	H12	125.000	C10	C2	H12	125.000

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)