CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-385.412332
Energy at 298.15K	-385.420117
HF Energy	-385.412332
Nuclear repulsion energy	451.994782

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3123	17.84
2	A₁	3129	3096	8.21
3	A₁	3102	3070	31.73
4	A₁	3073	3041	9.06
5	A₁	3063	3031	0.27
6	A₁	1601	1584	47.05
7	A₁	1541	1525	7.84
8	A₁	1450	1435	18.81
9	A₁	1385	1371	64.88
10	A₁	1273	1259	0.45
11	A₁	1211	1199	0.58
12	A₁	1055	1044	8.05
13	A₁	942	932	2.31
14	A₁	888	879	1.71
15	A₁	810	802	4.23
16	A₁	666	660	0.80
17	A₁	400	396	1.01
18	A₂	938	929	0.00
19	A₂	835	827	0.00
20	A₂	750	742	0.00
21	A₂	698	690	0.00
22	A₂	414	409	0.00
23	A₂	156	154	0.00
24	B₁	950	940	0.11
25	B₁	926	917	5.89
26	B₁	881	872	0.41
27	B₁	745	737	121.55
28	B₁	708	700	1.23
29	B₁	590	584	1.01
30	B₁	550	544	10.62
31	B₁	307	304	10.77
32	B₁	162	161	2.23
33	B₂	3147	3114	19.33
34	B₂	3093	3061	43.19
35	B₂	3064	3032	18.46
36	B₂	1607	1590	2.45
37	B₂	1514	1498	7.94
38	B₂	1449	1434	6.21
39	B₂	1394	1379	0.82
40	B₂	1325	1311	0.01
41	B₂	1288	1275	3.91
42	B₂	1222	1209	8.80
43	B₂	1163	1151	0.06
44	B₂	1042	1031	1.65
45	B₂	1029	1018	8.82
46	B₂	741	733	0.04
47	B₂	488	483	1.47
48	B₂	326	323	0.72

Unscaled Zero Point Vibrational Energy (zpe) 31122.0 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 30798.3 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 PBEPBE/6-311G*

A	B	C
0.09446	0.04149	0.02883

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.511
C2	0.000	2.717
C3	1.269	-1.916
C4	-1.269	-1.916
C5	1.598	-0.553
C6	-1.598	-0.553
C7	0.751	0.556
C8	-0.751	0.556
C9	1.153	1.907
C10	-1.153	1.907
H11	0.000	-3.607
H12	0.000	3.809
H13	2.117	-2.609
H14	-2.117	-2.609
H15	2.671	-0.323
H16	-2.671	-0.323
H17	2.186	2.255
H18	-2.186	2.255

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2273	1.4016	1.4016	2.5269	2.5269	3.1568	3.1568	4.5655	4.5655	1.0963	6.3193	2.1195	2.1195	3.4528	3.4528	5.2434	5.2434
C2	5.2273		4.8037	4.8037	3.6396	3.6396	2.2879	2.2879	1.4089	1.4089	6.3237	1.0919	5.7313	5.7313	4.0465	4.0465	2.2346	2.2346
C3	1.4016	4.8037		2.5387	1.4021	3.1749	2.5256	3.1924	3.8249	4.5259	2.1142	5.8639	1.0950	3.4567	2.1223	4.2505	4.2710	5.4169
C4	1.4016	4.8037	2.5387		3.1749	1.4021	3.1924	2.5256	4.5259	3.8249	2.1142	5.8639	3.4567	1.0950	4.2505	2.1223	5.4169	4.2710
C5	2.5269	3.6396	1.4021	3.1749		3.1962	1.3954	2.5977	2.5001	3.6906	3.4466	4.6454	2.1205	4.2462	1.0976	4.2756	2.8693	4.7127
C6	2.5269	3.6396	3.1749	1.4021	3.1962		2.5977	1.3954	3.6906	2.5001	3.4466	4.6454	4.2462	2.1205	4.2756	1.0976	4.7127	2.8693
C7	3.1568	2.2879	2.5256	3.1924	1.3954	2.5977		1.5020	1.4098	2.3347	4.2298	3.3386	3.4471	4.2711	2.1116	3.5332	2.2246	3.3937
C8	3.1568	2.2879	3.1924	2.5256	2.5977	1.3954	1.5020		2.3347	1.4098	4.2298	3.3386	4.2711	3.4471	3.5332	2.1116	3.3937	2.2246
C9	4.5655	1.4089	3.8249	4.5259	2.5001	3.6906	1.4098	2.3347		2.3058	5.6331	2.2239	4.6179	5.5757	2.6976	4.4267	1.0906	3.3575
C10	4.5655	1.4089	4.5259	3.8249	3.6906	2.5001	2.3347	1.4098	2.3058		5.6331	2.2239	5.5757	4.6179	4.4267	2.6976	3.3575	1.0906
H11	1.0963	6.3237	2.1142	2.1142	3.4466	3.4466	4.2298	4.2298	5.6331	5.6331		7.4156	2.3405	2.3405	4.2333	4.2333	6.2566	6.2566
H12	6.3193	1.0919	5.8639	5.8639	4.6454	4.6454	3.3386	3.3386	2.2239	2.2239	7.4156		6.7580	6.7580	4.9198	4.9198	2.6821	2.6821
H13	2.1195	5.7313	1.0950	3.4567	2.1205	4.2462	3.4471	4.2711	4.6179	5.5757	2.3405	6.7580		4.2344	2.3525	5.3063	4.8648	6.4949
H14	2.1195	5.7313	3.4567	1.0950	4.2462	2.1205	4.2711	3.4471	5.5757	4.6179	2.3405	6.7580	4.2344		5.3063	2.3525	6.4949	4.8648
H15	3.4528	4.0465	2.1223	4.2505	1.0976	4.2756	2.1116	3.5332	2.6976	4.4267	4.2333	4.9198	2.3525	5.3063		5.3425	2.6232	5.4994
H16	3.4528	4.0465	4.2505	2.1223	4.2756	1.0976	3.5332	2.1116	4.4267	2.6976	4.2333	4.9198	5.3063	2.3525	5.3425		5.4994	2.6232
H17	5.2434	2.2346	4.2710	5.4169	2.8693	4.7127	2.2246	3.3937	1.0906	3.3575	6.2566	2.6821	4.8648	6.4949	2.6232	5.4994		4.3729
H18	5.2434	2.2346	5.4169	4.2710	4.7127	2.8693	3.3937	2.2246	3.3575	1.0906	6.2566	2.6821	6.4949	4.8648	5.4994	2.6232	4.3729

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.655	C1	C3	H13	115.648
C1	C4	C6	128.655	C1	C4	H14	115.648
C2	C9	C7	108.521	C2	C9	H17	126.294
C2	C10	C8	108.521	C2	C10	H18	126.294
C3	C1	C4	129.814	C3	C1	H11	115.093
C3	C5	C7	129.058	C3	C5	H15	115.680
C4	C1	H11	115.093	C4	C6	C8	129.058
C4	C6	H16	115.680	C5	C3	H13	115.697
C5	C7	C8	127.380	C5	C7	C9	126.057
C6	C4	H14	115.697	C6	C8	C7	127.380
C6	C8	C10	126.057	C7	C5	H15	115.262
C7	C8	C10	106.563	C7	C9	H17	125.185
C8	C6	H16	115.262	C8	C7	C9	106.563
C8	C10	H18	125.185	C9	C2	C10	109.831
C9	C2	H12	125.085	C10	C2	H12	125.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.167
2	C	-0.188
3	C	-0.205
4	C	-0.205
5	C	-0.180
6	C	-0.180
7	C	0.029
8	C	0.029
9	C	-0.220
10	C	-0.220
11	H	0.195
12	H	0.184
13	H	0.192
14	H	0.192
15	H	0.193
16	H	0.193
17	H	0.180
18	H	0.180

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	-0.924	0.924
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.253	0.000	0.000
y	0.000	-50.691	0.000
z	0.000	0.000	-51.269

Traceless
	x	y	z
x	-13.273	0.000	0.000
y	0.000	7.070	0.000
z	0.000	0.000	6.203

Polar
3z²-r²	12.406
x²-y²	-13.562
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	6.360	0.000	0.000
y	0.000	18.375	0.000
z	0.000	0.000	27.484

<r²> (average value of r²) Å²

<r²>	368.792
(<r²>)^1/2	19.204

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)