CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-385.802103
Energy at 298.15K	-385.810004
HF Energy	-385.802103
Nuclear repulsion energy	451.880395

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3147	3138	13.51
2	A₁	3121	3112	7.28
3	A₁	3089	3080	27.02
4	A₁	3061	3051	7.50
5	A₁	3050	3041	0.38
6	A₁	1565	1560	45.79
7	A₁	1528	1524	4.97
8	A₁	1442	1438	8.56
9	A₁	1370	1366	73.17
10	A₁	1259	1255	4.06
11	A₁	1210	1206	1.10
12	A₁	1052	1049	5.99
13	A₁	932	929	2.88
14	A₁	897	894	2.21
15	A₁	808	806	4.80
16	A₁	658	656	1.20
17	A₁	404	403	1.25
18	A₂	958	955	0.00
19	A₂	847	845	0.00
20	A₂	767	765	0.00
21	A₂	709	706	0.00
22	A₂	417	416	0.00
23	A₂	159	159	0.00
24	B₁	973	970	0.13
25	B₁	943	940	5.05
26	B₁	898	896	0.09
27	B₁	758	755	101.28
28	B₁	719	717	2.04
29	B₁	593	591	0.74
30	B₁	556	554	8.28
31	B₁	313	312	8.52
32	B₁	165	165	1.60
33	B₂	3138	3129	16.24
34	B₂	3081	3071	37.03
35	B₂	3052	3042	17.23
36	B₂	1585	1580	2.40
37	B₂	1480	1475	6.84
38	B₂	1451	1446	6.61
39	B₂	1390	1386	0.00
40	B₂	1316	1312	0.53
41	B₂	1292	1288	2.06
42	B₂	1219	1215	7.07
43	B₂	1160	1157	0.34
44	B₂	1036	1032	0.60
45	B₂	1023	1020	10.14
46	B₂	740	738	0.09
47	B₂	489	488	1.38
48	B₂	332	331	0.77

Unscaled Zero Point Vibrational Energy (zpe) 31074.4 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 30981.1 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 BLYP/cc-pVTZ

A	B	C
0.09437	0.04145	0.02880

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.512
C2	0.000	2.719
C3	1.270	-1.917
C4	-1.270	-1.917
C5	1.600	-0.554
C6	-1.600	-0.554
C7	0.754	0.555
C8	-0.754	0.555
C9	1.154	1.909
C10	-1.154	1.909
H11	0.000	-3.603
H12	0.000	3.805
H13	2.113	-2.607
H14	-2.113	-2.607
H15	2.668	-0.327
H16	-2.668	-0.327
H17	2.181	2.257
H18	-2.181	2.257

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2309	1.4019	1.4019	2.5285	2.5285	3.1587	3.1587	4.5688	4.5688	1.0910	6.3172	2.1151	2.1151	3.4488	3.4488	5.2438	5.2438
C2	5.2309		4.8069	4.8069	3.6431	3.6431	2.2911	2.2911	1.4096	1.4096	6.3219	1.0863	5.7300	5.7300	4.0493	4.0493	2.2298	2.2298
C3	1.4019	4.8069		2.5391	1.4028	3.1769	2.5259	3.1951	3.8279	4.5289	2.1102	5.8616	1.0897	3.4522	2.1180	4.2469	4.2723	5.4157
C4	1.4019	4.8069	2.5391		3.1769	1.4028	3.1951	2.5259	4.5289	3.8279	2.1102	5.8616	3.4522	1.0897	4.2469	2.1180	5.4157	4.2723
C5	2.5285	3.6431	1.4028	3.1769		3.1999	1.3952	2.6023	2.5030	3.6942	3.4433	4.6435	2.1164	4.2429	1.0922	4.2743	2.8701	4.7115
C6	2.5285	3.6431	3.1769	1.4028	3.1999		2.6023	1.3952	3.6942	2.5030	3.4433	4.6435	4.2429	2.1164	4.2743	1.0922	4.7115	2.8701
C7	3.1587	2.2911	2.5259	3.1951	1.3952	2.6023		1.5080	1.4112	2.3389	4.2261	3.3361	3.4423	4.2687	2.1079	3.5342	2.2207	3.3927
C8	3.1587	2.2911	3.1951	2.5259	2.6023	1.3952	1.5080		2.3389	1.4112	4.2261	3.3361	4.2687	3.4423	3.5342	2.1079	3.3927	2.2207
C9	4.5688	1.4096	3.8279	4.5289	2.5030	3.6942	1.4112	2.3389		2.3071	5.6312	2.2197	4.6169	5.5737	2.7005	4.4278	1.0850	3.3530
C10	4.5688	1.4096	4.5289	3.8279	3.6942	2.5030	2.3389	1.4112	2.3071		5.6312	2.2197	5.5737	4.6169	4.4278	2.7005	3.3530	1.0850
H11	1.0910	6.3219	2.1102	2.1102	3.4433	3.4433	4.2261	4.2261	5.6312	5.6312		7.4081	2.3358	2.3358	4.2252	4.2252	6.2524	6.2524
H12	6.3172	1.0863	5.8616	5.8616	4.6435	4.6435	3.3361	3.3361	2.2197	2.2197	7.4081		6.7516	6.7516	4.9187	4.9187	2.6751	2.6751
H13	2.1151	5.7300	1.0897	3.4522	2.1164	4.2429	3.4423	4.2687	4.6169	5.5737	2.3358	6.7516		4.2259	2.3471	5.2973	4.8644	6.4884
H14	2.1151	5.7300	3.4522	1.0897	4.2429	2.1164	4.2687	3.4423	5.5737	4.6169	2.3358	6.7516	4.2259		5.2973	2.3471	6.4884	4.8644
H15	3.4488	4.0493	2.1180	4.2469	1.0922	4.2743	2.1079	3.5342	2.7005	4.4278	4.2252	4.9187	2.3471	5.2973		5.3366	2.6290	5.4949
H16	3.4488	4.0493	4.2469	2.1180	4.2743	1.0922	3.5342	2.1079	4.4278	2.7005	4.2252	4.9187	5.2973	2.3471	5.3366		5.4949	2.6290
H17	5.2438	2.2298	4.2723	5.4157	2.8701	4.7115	2.2207	3.3927	1.0850	3.3530	6.2524	2.6751	4.8644	6.4884	2.6290	5.4949		4.3627
H18	5.2438	2.2298	5.4157	4.2723	4.7115	2.8701	3.3927	2.2207	3.3530	1.0850	6.2524	2.6751	6.4884	4.8644	5.4949	2.6290	4.3627

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.723	C1	C3	H13	115.615
C1	C4	C6	128.723	C1	C4	H14	115.615
C2	C9	C7	108.630	C2	C9	H17	126.227
C2	C10	C8	108.630	C2	C10	H18	126.227
C3	C1	C4	129.802	C3	C1	H11	115.099
C3	C5	C7	129.048	C3	C5	H15	115.626
C4	C1	H11	115.099	C4	C6	C8	129.048
C4	C6	H16	115.626	C5	C3	H13	115.662
C5	C7	C8	127.328	C5	C7	C9	126.224
C6	C4	H14	115.662	C6	C8	C7	127.328
C6	C8	C10	126.224	C7	C5	H15	115.326
C7	C8	C10	106.448	C7	C9	H17	125.143
C8	C6	H16	115.326	C8	C7	C9	106.448
C8	C10	H18	125.143	C9	C2	C10	109.843
C9	C2	H12	125.078	C10	C2	H12	125.078

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.065
2	C	-0.077
3	C	-0.101
4	C	-0.101
5	C	-0.095
6	C	-0.095
7	C	0.123
8	C	0.123
9	C	-0.195
10	C	-0.195
11	H	0.089
12	H	0.092
13	H	0.082
14	H	0.082
15	H	0.088
16	H	0.088
17	H	0.080
18	H	0.080

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	-0.880	0.880
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.820	0.000	0.000
y	0.000	-52.405	0.000
z	0.000	0.000	-53.093

Traceless
	x	y	z
x	-11.071	0.000	0.000
y	0.000	6.051	0.000
z	0.000	0.000	5.019

Polar
3z²-r²	10.039
x²-y²	-11.415
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	7.726	0.000	0.000
y	0.000	19.176	0.000
z	0.000	0.000	28.541

<r²> (average value of r²) Å²

<r²>	369.677
(<r²>)^1/2	19.227

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

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All results from a given calculation for C10H8 (Azulene)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)