CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/STO-3G

	hartrees
Energy at 0K	-380.470681
Energy at 298.15K	-380.478123
HF Energy	-380.257787
Nuclear repulsion energy	447.964607

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 B2PLYP=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3537	3537	12.31
2	A₁	3503	3503	0.28
3	A₁	3488	3488	9.84
4	A₁	3466	3466	0.19
5	A₁	3457	3457	0.01
6	A₁	1707	1707	68.15
7	A₁	1679	1679	1.90
8	A₁	1592	1592	18.69
9	A₁	1528	1528	76.24
10	A₁	1389	1389	9.15
11	A₁	1310	1310	0.45
12	A₁	1148	1148	0.24
13	A₁	1006	1006	1.74
14	A₁	958	958	1.07
15	A₁	877	877	5.55
16	A₁	706	706	0.77
17	A₁	424	424	0.75
18	A₂	1049	1049	0.00
19	A₂	920	920	0.00
20	A₂	863	863	0.00
21	A₂	748	748	0.00
22	A₂	444	444	0.00
23	A₂	169	169	0.00
24	B₁	1074	1074	0.02
25	B₁	1026	1026	2.89
26	B₁	992	992	0.02
27	B₁	834	834	35.95
28	B₁	779	779	6.97
29	B₁	636	636	2.87
30	B₁	599	599	1.66
31	B₁	324	324	4.63
32	B₁	173	173	0.64
33	B₂	3527	3527	7.01
34	B₂	3483	3483	3.75
35	B₂	3459	3459	2.24
36	B₂	1738	1738	0.33
37	B₂	1627	1627	8.98
38	B₂	1586	1586	12.17
39	B₂	1518	1518	0.43
40	B₂	1394	1394	3.37
41	B₂	1378	1378	1.14
42	B₂	1297	1297	0.78
43	B₂	1221	1221	0.06
44	B₂	1121	1121	0.95
45	B₂	929	929	17.69
46	B₂	643	643	14.02
47	B₂	465	465	11.73
48	B₂	345	345	0.47

Unscaled Zero Point Vibrational Energy (zpe) 34066.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34066.8 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 B2PLYP=FULL/STO-3G

A	B	C
0.09244	0.04080	0.02831

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

Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.530
C2	0.000	2.737
C3	1.282	-1.933
C4	-1.282	-1.933
C5	1.620	-0.560
C6	-1.620	-0.560
C7	0.764	0.562
C8	-0.764	0.562
C9	1.161	1.925
C10	-1.161	1.925
H11	0.000	-3.631
H12	0.000	3.834
H13	2.129	-2.632
H14	-2.129	-2.632
H15	2.699	-0.334
H16	-2.699	-0.334
H17	2.196	2.279
H18	-2.196	2.279

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2675	1.4140	1.4140	2.5512	2.5512	3.1851	3.1851	4.6043	4.6043	1.1007	6.3646	2.1318	2.1318	3.4796	3.4796	5.2873	5.2873
C2	5.2675		4.8426	4.8426	3.6737	3.6737	2.3058	2.3058	1.4172	1.4172	6.3682	1.0971	5.7756	5.7756	4.0886	4.0886	2.2433	2.2433
C3	1.4140	4.8426		2.5632	1.4142	3.2104	2.5476	3.2261	3.8598	4.5664	2.1275	5.9077	1.0987	3.4818	2.1365	4.2895	4.3103	5.4623
C4	1.4140	4.8426	2.5632		3.2104	1.4142	3.2261	2.5476	4.5664	3.8598	2.1275	5.9077	3.4818	1.0987	4.2895	2.1365	5.4623	4.3103
C5	2.5512	3.6737	1.4142	3.2104		3.2408	1.4110	2.6352	2.5270	3.7301	3.4724	4.6833	2.1333	4.2841	1.1019	4.3252	2.8970	4.7568
C6	2.5512	3.6737	3.2104	1.4142	3.2408		2.6352	1.4110	3.7301	2.5270	3.4724	4.6833	4.2841	2.1333	4.3252	1.1019	4.7568	2.8970
C7	3.1851	2.3058	2.5476	3.2261	1.4110	2.6352		1.5284	1.4201	2.3594	4.2618	3.3606	3.4729	4.3093	2.1320	3.5771	2.2362	3.4225
C8	3.1851	2.3058	3.2261	2.5476	2.6352	1.4110	1.5284		2.3594	1.4201	4.2618	3.3606	4.3093	3.4729	3.5771	2.1320	3.4225	2.2362
C9	4.6043	1.4172	3.8598	4.5664	2.5270	3.7301	1.4201	2.3594		2.3228	5.6762	2.2347	4.6583	5.6207	2.7327	4.4728	1.0936	3.3761
C10	4.6043	1.4172	4.5664	3.8598	3.7301	2.5270	2.3594	1.4201	2.3228		5.6762	2.2347	5.6207	4.6583	4.4728	2.7327	3.3761	1.0936
H11	1.1007	6.3682	2.1275	2.1275	3.4724	3.4724	4.2618	4.2618	5.6762	5.6762		7.4653	2.3523	2.3523	4.2607	4.2607	6.3052	6.3052
H12	6.3646	1.0971	5.9077	5.9077	4.6833	4.6833	3.3606	3.3606	2.2347	2.2347	7.4653		6.8074	6.8074	4.9658	4.9658	2.6908	2.6908
H13	2.1318	5.7756	1.0987	3.4818	2.1333	4.2841	3.4729	4.3093	4.6583	5.6207	2.3523	6.8074		4.2588	2.3670	5.3471	4.9114	6.5442
H14	2.1318	5.7756	3.4818	1.0987	4.2841	2.1333	4.3093	3.4729	5.6207	4.6583	2.3523	6.8074	4.2588		5.3471	2.3670	6.5442	4.9114
H15	3.4796	4.0886	2.1365	4.2895	1.1019	4.3252	2.1320	3.5771	2.7327	4.4728	4.2607	4.9658	2.3670	5.3471		5.3978	2.6614	5.5490
H16	3.4796	4.0886	4.2895	2.1365	4.3252	1.1019	3.5771	2.1320	4.4728	2.7327	4.2607	4.9658	5.3471	2.3670	5.3978		5.5490	2.6614
H17	5.2873	2.2433	4.3103	5.4623	2.8970	4.7568	2.2362	3.4225	1.0936	3.3761	6.3052	2.6908	4.9114	6.5442	2.6614	5.5490		4.3922
H18	5.2873	2.2433	5.4623	4.3103	4.7568	2.8970	3.4225	2.2362	3.3761	1.0936	6.3052	2.6908	6.5442	4.9114	5.5490	2.6614	4.3922

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.860	C1	C3	H13	115.509
C1	C4	C6	128.860	C1	C4	H14	115.509
C2	C9	C7	108.718	C2	C9	H17	126.139
C2	C10	C8	108.718	C2	C10	H18	126.139
C3	C1	C4	130.007	C3	C1	H11	114.997
C3	C5	C7	128.778	C3	C5	H15	115.686
C4	C1	H11	114.997	C4	C6	C8	128.778
C4	C6	H16	115.686	C5	C3	H13	115.631
C5	C7	C8	127.359	C5	C7	C9	126.398
C6	C4	H14	115.631	C6	C8	C7	127.359
C6	C8	C10	126.398	C7	C5	H15	115.536
C7	C8	C10	106.243	C7	C9	H17	125.143
C8	C6	H16	115.536	C8	C7	C9	106.243
C8	C10	H18	125.143	C9	C2	C10	110.077
C9	C2	H12	124.962	C10	C2	H12	124.962

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP=FULL/STO-3G

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: B2PLYP=FULL/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)