CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-383.535782
Energy at 298.15K	-383.543671
HF Energy	-383.535782
Nuclear repulsion energy	449.433880

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3180	3162	15.85
2	A₁	3152	3134	4.47
3	A₁	3102	3085	26.72
4	A₁	3069	3052	7.55
5	A₁	3060	3043	0.14
6	A₁	1560	1552	36.02
7	A₁	1541	1533	8.92
8	A₁	1448	1440	1.18
9	A₁	1380	1372	71.21
10	A₁	1262	1255	1.39
11	A₁	1229	1222	6.86
12	A₁	1060	1054	4.16
13	A₁	931	926	1.66
14	A₁	915	910	1.57
15	A₁	820	815	5.58
16	A₁	647	644	1.93
17	A₁	409	407	1.15
18	A₂	961	956	0.00
19	A₂	847	842	0.00
20	A₂	773	769	0.00
21	A₂	685	681	0.00
22	A₂	418	416	0.00
23	A₂	157	156	0.00
24	B₁	982	977	0.02
25	B₁	941	936	8.39
26	B₁	910	905	0.10
27	B₁	760	756	118.47
28	B₁	719	715	3.05
29	B₁	605	601	2.55
30	B₁	564	560	8.23
31	B₁	304	303	10.43
32	B₁	165	164	1.92
33	B₂	3167	3149	11.14
34	B₂	3092	3075	33.11
35	B₂	3061	3044	13.52
36	B₂	1586	1578	0.52
37	B₂	1486	1478	5.17
38	B₂	1466	1458	11.25
39	B₂	1404	1396	0.39
40	B₂	1340	1332	2.05
41	B₂	1329	1322	0.17
42	B₂	1235	1229	4.58
43	B₂	1168	1162	0.42
44	B₂	1053	1047	3.44
45	B₂	1025	1019	8.49
46	B₂	745	741	0.25
47	B₂	498	495	1.54
48	B₂	335	333	0.78

Unscaled Zero Point Vibrational Energy (zpe) 31271.0 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 31099.0 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/3-21G

A	B	C
0.09309	0.04107	0.02850

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.521
C2	0.000	2.734
C3	1.276	-1.925
C4	-1.276	-1.925
C5	1.612	-0.558
C6	-1.612	-0.558
C7	0.764	0.555
C8	-0.764	0.555
C9	1.162	1.918
C10	-1.162	1.918
H11	0.000	-3.616
H12	0.000	3.822
H13	2.121	-2.620
H14	-2.121	-2.620
H15	2.685	-0.332
H16	-2.685	-0.332
H17	2.191	2.270
H18	-2.191	2.270

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2553	1.4078	1.4078	2.5402	2.5402	3.1689	3.1689	4.5890	4.5890	1.0953	6.3431	2.1231	2.1231	3.4638	3.4638	5.2677	5.2677
C2	5.2553		4.8312	4.8312	3.6655	3.6655	2.3096	2.3096	1.4201	1.4201	6.3505	1.0878	5.7587	5.7587	4.0758	4.0758	2.2396	2.2396
C3	1.4078	4.8312		2.5512	1.4084	3.1950	2.5322	3.2106	3.8455	4.5518	2.1180	5.8873	1.0937	3.4666	2.1268	4.2687	4.2936	5.4419
C4	1.4078	4.8312	2.5512		3.1950	1.4084	3.2106	2.5322	4.5518	3.8455	2.1180	5.8873	3.4666	1.0937	4.2687	2.1268	5.4419	4.2936
C5	2.5402	3.6655	1.4084	3.1950		3.2238	1.3989	2.6230	2.5167	3.7186	3.4573	4.6670	2.1238	4.2643	1.0962	4.3025	2.8860	4.7386
C6	2.5402	3.6655	3.1950	1.4084	3.2238		2.6230	1.3989	3.7186	2.5167	3.4573	4.6670	4.2643	2.1238	4.3025	1.0962	4.7386	2.8860
C7	3.1689	2.3096	2.5322	3.2106	1.3989	2.6230		1.5271	1.4210	2.3599	4.2401	3.3556	3.4522	4.2889	2.1160	3.5605	2.2313	3.4161
C8	3.1689	2.3096	3.2106	2.5322	2.6230	1.3989	1.5271		2.3599	1.4210	4.2401	3.3556	4.2889	3.4522	3.5605	2.1160	3.4161	2.2313
C9	4.5890	1.4201	3.8455	4.5518	2.5167	3.7186	1.4210	2.3599		2.3246	5.6554	2.2304	4.6382	5.6011	2.7174	4.4571	1.0869	3.3715
C10	4.5890	1.4201	4.5518	3.8455	3.7186	2.5167	2.3599	1.4210	2.3246		5.6554	2.2304	5.6011	4.6382	4.4571	2.7174	3.3715	1.0869
H11	1.0953	6.3505	2.1180	2.1180	3.4573	3.4573	4.2401	4.2401	5.6554	5.6554		7.4383	2.3432	2.3432	4.2416	4.2416	6.2803	6.2803
H12	6.3431	1.0878	5.8873	5.8873	4.6670	4.6670	3.3556	3.3556	2.2304	2.2304	7.4383		6.7819	6.7819	4.9464	4.9464	2.6852	2.6852
H13	2.1231	5.7587	1.0937	3.4666	2.1238	4.2643	3.4522	4.2889	4.6382	5.6011	2.3432	6.7819		4.2415	2.3558	5.3221	4.8897	6.5188
H14	2.1231	5.7587	3.4666	1.0937	4.2643	2.1238	4.2889	3.4522	5.6011	4.6382	2.3432	6.7819	4.2415		5.3221	2.3558	6.5188	4.8897
H15	3.4638	4.0758	2.1268	4.2687	1.0962	4.3025	2.1160	3.5605	2.7174	4.4571	4.2416	4.9464	2.3558	5.3221		5.3694	2.6484	5.5264
H16	3.4638	4.0758	4.2687	2.1268	4.3025	1.0962	3.5605	2.1160	4.4571	2.7174	4.2416	4.9464	5.3221	2.3558	5.3694		5.5264	2.6484
H17	5.2677	2.2396	4.2936	5.4419	2.8860	4.7386	2.2313	3.4161	1.0869	3.3715	6.2803	2.6852	4.8897	6.5188	2.6484	5.5264		4.3818
H18	5.2677	2.2396	5.4419	4.2936	4.7386	2.8860	3.4161	2.2313	3.3715	1.0869	6.2803	2.6852	6.5188	4.8897	5.5264	2.6484	4.3818

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.842	C1	C3	H13	115.571
C1	C4	C6	128.842	C1	C4	H14	115.571
C2	C9	C7	108.771	C2	C9	H17	126.085
C2	C10	C8	108.771	C2	C10	H18	126.085
C3	C1	C4	129.946	C3	C1	H11	115.027
C3	C5	C7	128.852	C3	C5	H15	115.678
C4	C1	H11	115.027	C4	C6	C8	128.852
C4	C6	H16	115.678	C5	C3	H13	115.588
C5	C7	C8	127.334	C5	C7	C9	126.370
C6	C4	H14	115.588	C6	C8	C7	127.334
C6	C8	C10	126.370	C7	C5	H15	115.470
C7	C8	C10	106.296	C7	C9	H17	125.144
C8	C6	H16	115.470	C8	C7	C9	106.296
C8	C10	H18	125.144	C9	C2	C10	109.866
C9	C2	H12	125.067	C10	C2	H12	125.067

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.165
3	C	-0.171
4	C	-0.171
5	C	-0.195
6	C	-0.195
7	C	0.040
8	C	0.040
9	C	-0.176
10	C	-0.176
11	H	0.175
12	H	0.157
13	H	0.170
14	H	0.170
15	H	0.175
16	H	0.175
17	H	0.150
18	H	0.150

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	-0.972	0.972
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.424	0.000	0.000
y	0.000	-50.321	0.000
z	0.000	0.000	-50.951

Traceless
	x	y	z
x	-13.788	0.000	0.000
y	0.000	7.366	0.000
z	0.000	0.000	6.421

Polar
3z²-r²	12.843
x²-y²	-14.103
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	3.669	0.000	0.000
y	0.000	16.951	0.000
z	0.000	0.000	25.623

<r²> (average value of r²) Å²

<r²>	372.418
(<r²>)^1/2	19.298

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: BLYP/3-21G

States and conformations

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All results from a given calculation for C10H8 (Azulene)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)