CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-385.350488
Energy at 298.15K	-385.358316
HF Energy	-385.350488
Nuclear repulsion energy	451.338135

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 PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3178	3134	10.74
2	A₁	3150	3107	7.09
3	A₁	3118	3075	22.42
4	A₁	3089	3047	7.27
5	A₁	3079	3037	0.37
6	A₁	1610	1588	45.47
7	A₁	1547	1526	7.18
8	A₁	1457	1437	22.56
9	A₁	1390	1371	55.29
10	A₁	1278	1260	0.02
11	A₁	1212	1195	0.37
12	A₁	1060	1045	6.40
13	A₁	947	934	1.48
14	A₁	885	872	1.63
15	A₁	807	796	3.60
16	A₁	668	659	0.73
17	A₁	400	395	0.97
18	A₂	952	939	0.00
19	A₂	847	835	0.00
20	A₂	765	755	0.00
21	A₂	708	698	0.00
22	A₂	415	410	0.00
23	A₂	160	158	0.00
24	B₁	963	949	0.06
25	B₁	937	924	5.51
26	B₁	897	885	0.12
27	B₁	757	747	87.61
28	B₁	717	708	3.93
29	B₁	591	582	1.29
30	B₁	552	544	5.96
31	B₁	311	306	6.69
32	B₁	165	163	1.27
33	B₂	3169	3125	11.77
34	B₂	3110	3067	30.16
35	B₂	3080	3038	15.77
36	B₂	1614	1592	2.19
37	B₂	1526	1505	7.53
38	B₂	1451	1431	4.24
39	B₂	1400	1381	0.79
40	B₂	1329	1311	0.13
41	B₂	1285	1267	4.27
42	B₂	1225	1209	7.34
43	B₂	1167	1151	0.15
44	B₂	1049	1034	4.05
45	B₂	1035	1021	5.59
46	B₂	742	732	0.06
47	B₂	488	481	1.29
48	B₂	327	322	0.62

Unscaled Zero Point Vibrational Energy (zpe) 31302.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 30873.2 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 PBEPBEultrafine/6-31G**

A	B	C
0.09416	0.04137	0.02874

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.515
C2	0.000	2.720
C3	1.272	-1.919
C4	-1.272	-1.919
C5	1.601	-0.554
C6	-1.601	-0.554
C7	0.752	0.557
C8	-0.752	0.557
C9	1.155	1.910
C10	-1.155	1.910
H11	0.000	-3.612
H12	0.000	3.813
H13	2.120	-2.612
H14	-2.120	-2.612
H15	2.674	-0.322
H16	-2.674	-0.322
H17	2.189	2.256
H18	-2.189	2.256

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2352	1.4044	1.4044	2.5315	2.5315	3.1624	3.1624	4.5729	4.5729	1.0968	6.3275	2.1226	2.1226	3.4583	3.4583	5.2497	5.2497
C2	5.2352		4.8106	4.8106	3.6444	3.6444	2.2903	2.2903	1.4110	1.4110	6.3320	1.0923	5.7383	5.7383	4.0503	4.0503	2.2378	2.2378
C3	1.4044	4.8106		2.5436	1.4045	3.1806	2.5301	3.1978	3.8307	4.5332	2.1171	5.8712	1.0954	3.4621	2.1255	4.2568	4.2753	5.4235
C4	1.4044	4.8106	2.5436		3.1806	1.4045	3.1978	2.5301	4.5332	3.8307	2.1171	5.8712	3.4621	1.0954	4.2568	2.1255	5.4235	4.2753
C5	2.5315	3.6444	1.4045	3.1806		3.2016	1.3979	2.6016	2.5035	3.6963	3.4517	4.6505	2.1228	4.2524	1.0980	4.2811	2.8712	4.7182
C6	2.5315	3.6444	3.1806	1.4045	3.2016		2.6016	1.3979	3.6963	2.5035	3.4517	4.6505	4.2524	2.1228	4.2811	1.0980	4.7182	2.8712
C7	3.1624	2.2903	2.5301	3.1978	1.3979	2.6016		1.5036	1.4117	2.3379	4.2359	3.3414	3.4517	4.2767	2.1135	3.5367	2.2260	3.3968
C8	3.1624	2.2903	3.1978	2.5301	2.6016	1.3979	1.5036		2.3379	1.4117	4.2359	3.3414	4.2767	3.4517	3.5367	2.1135	3.3968	2.2260
C9	4.5729	1.4110	3.8307	4.5332	2.5035	3.6963	1.4117	2.3379		2.3099	5.6410	2.2259	4.6236	5.5833	2.6996	4.4318	1.0908	3.3620
C10	4.5729	1.4110	4.5332	3.8307	3.6963	2.5035	2.3379	1.4117	2.3099		5.6410	2.2259	5.5833	4.6236	4.4318	2.6996	3.3620	1.0908
H11	1.0968	6.3320	2.1171	2.1171	3.4517	3.4517	4.2359	4.2359	5.6410	5.6410		7.4243	2.3443	2.3443	4.2395	4.2395	6.2633	6.2633
H12	6.3275	1.0923	5.8712	5.8712	4.6505	4.6505	3.3414	3.3414	2.2259	2.2259	7.4243		6.7654	6.7654	4.9238	4.9238	2.6859	2.6859
H13	2.1226	5.7383	1.0954	3.4621	2.1228	4.2524	3.4517	4.2767	4.6236	5.5833	2.3443	6.7654		4.2407	2.3560	5.3132	4.8689	6.5018
H14	2.1226	5.7383	3.4621	1.0954	4.2524	2.1228	4.2767	3.4517	5.5833	4.6236	2.3443	6.7654	4.2407		5.3132	2.3560	6.5018	4.8689
H15	3.4583	4.0503	2.1255	4.2568	1.0980	4.2811	2.1135	3.5367	2.6996	4.4318	4.2395	4.9238	2.3560	5.3132		5.3480	2.6236	5.5044
H16	3.4583	4.0503	4.2568	2.1255	4.2811	1.0980	3.5367	2.1135	4.4318	2.6996	4.2395	4.9238	5.3132	2.3560	5.3480		5.5044	2.6236
H17	5.2497	2.2378	4.2753	5.4235	2.8712	4.7182	2.2260	3.3968	1.0908	3.3620	6.2633	2.6859	4.8689	6.5018	2.6236	5.5044		4.3784
H18	5.2497	2.2378	5.4235	4.2753	4.7182	2.8712	3.3968	2.2260	3.3620	1.0908	6.2633	2.6859	6.5018	4.8689	5.5044	2.6236	4.3784

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.646	C1	C3	H13	115.675
C1	C4	C6	128.646	C1	C4	H14	115.675
C2	C9	C7	108.467	C2	C9	H17	126.403
C2	C10	C8	108.467	C2	C10	H18	126.403
C3	C1	C4	129.803	C3	C1	H11	115.099
C3	C5	C7	129.057	C3	C5	H15	115.739
C4	C1	H11	115.099	C4	C6	C8	129.057
C4	C6	H16	115.739	C5	C3	H13	115.679
C5	C7	C8	127.396	C5	C7	C9	126.011
C6	C4	H14	115.679	C6	C8	C7	127.396
C6	C8	C10	126.011	C7	C5	H15	115.204
C7	C8	C10	106.593	C7	C9	H17	125.130
C8	C6	H16	115.204	C8	C7	C9	106.593
C8	C10	H18	125.130	C9	C2	C10	109.879
C9	C2	H12	125.060	C10	C2	H12	125.060

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.113
3	C	-0.112
4	C	-0.112
5	C	-0.125
6	C	-0.125
7	C	0.084
8	C	0.084
9	C	-0.144
10	C	-0.144
11	H	0.105
12	H	0.095
13	H	0.101
14	H	0.101
15	H	0.104
16	H	0.104
17	H	0.089
18	H	0.089

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-0.934	0.934
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.322	0.000	0.000
y	0.000	-50.307	0.000
z	0.000	0.000	-50.933

Traceless
	x	y	z
x	-11.701	0.000	0.000
y	0.000	6.320	0.000
z	0.000	0.000	5.381

Polar
3z²-r²	10.762
x²-y²	-12.014
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.045	0.000	0.000
y	0.000	17.782	0.000
z	0.000	0.000	26.641

<r²> (average value of r²) Å²

<r²>	369.207
(<r²>)^1/2	19.215

All results from a given calculation for C₁₀H₈ (Azulene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)