CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.879683
Energy at 298.15K	-385.887798
HF Energy	-385.879683
Nuclear repulsion energy	452.450096

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3134	8.08
2	A₁	3202	3107	6.17
3	A₁	3178	3084	18.53
4	A₁	3151	3058	5.96
5	A₁	3141	3048	0.24
6	A₁	1637	1588	67.15
7	A₁	1576	1529	5.31
8	A₁	1478	1434	22.58
9	A₁	1417	1375	89.89
10	A₁	1295	1257	3.13
11	A₁	1238	1202	0.35
12	A₁	1074	1042	7.47
13	A₁	961	933	3.58
14	A₁	906	880	2.73
15	A₁	828	804	6.06
16	A₁	680	660	1.15
17	A₁	409	397	1.60
18	A₂	996	967	0.00
19	A₂	878	852	0.00
20	A₂	797	774	0.00
21	A₂	732	711	0.00
22	A₂	430	417	0.00
23	A₂	165	160	0.00
24	B₁	1023	992	0.01
25	B₁	976	947	5.17
26	B₁	915	888	0.03
27	B₁	776	753	119.60
28	B₁	734	713	0.42
29	B₁	615	596	1.08
30	B₁	575	558	11.03
31	B₁	324	314	11.61
32	B₁	171	166	2.06
33	B₂	3221	3126	10.54
34	B₂	3169	3075	28.39
35	B₂	3143	3050	11.36
36	B₂	1640	1592	5.85
37	B₂	1532	1486	7.51
38	B₂	1476	1432	7.11
39	B₂	1414	1372	0.11
40	B₂	1330	1290	0.45
41	B₂	1312	1273	2.98
42	B₂	1233	1197	8.16
43	B₂	1177	1142	0.09
44	B₂	1060	1028	0.15
45	B₂	1021	991	12.75
46	B₂	742	720	0.25
47	B₂	496	481	1.74
48	B₂	339	329	0.94

Unscaled Zero Point Vibrational Energy (zpe) 31905.8 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 30961.4 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.09455	0.04160	0.02889

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.507
C2	0.000	2.714
C3	1.269	-1.914
C4	-1.269	-1.914
C5	1.599	-0.553
C6	-1.599	-0.553
C7	0.750	0.554
C8	-0.750	0.554
C9	1.152	1.905
C10	-1.152	1.905
H11	0.000	-3.600
H12	0.000	3.803
H13	2.113	-2.606
H14	-2.113	-2.606
H15	2.668	-0.323
H16	-2.668	-0.323
H17	2.183	2.251
H18	-2.183	2.251

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2209	1.4006	1.4006	2.5247	2.5247	3.1511	3.1511	4.5596	4.5596	1.0929	6.3100	2.1155	2.1155	3.4478	3.4478	5.2350	5.2350
C2	5.2209		4.7988	4.7988	3.6369	3.6369	2.2868	2.2868	1.4080	1.4080	6.3138	1.0892	5.7243	5.7243	4.0422	4.0422	2.2317	2.2317
C3	1.4006	4.7988		2.5379	1.4007	3.1743	2.5217	3.1883	3.8206	4.5217	2.1100	5.8563	1.0916	3.4522	2.1186	4.2462	4.2643	5.4098
C4	1.4006	4.7988	2.5379		3.1743	1.4007	3.1883	2.5217	4.5217	3.8206	2.1100	5.8563	3.4522	1.0916	4.2462	2.1186	5.4098	4.2643
C5	2.5247	3.6369	1.4007	3.1743		3.1973	1.3945	2.5961	2.4977	3.6887	3.4409	4.6400	2.1168	4.2419	1.0936	4.2726	2.8642	4.7078
C6	2.5247	3.6369	3.1743	1.4007	3.1973		2.5961	1.3945	3.6887	2.4977	3.4409	4.6400	4.2419	2.1168	4.2726	1.0936	4.7078	2.8642
C7	3.1511	2.2868	2.5217	3.1883	1.3945	2.5961		1.4998	1.4097	2.3332	4.2206	3.3349	3.4413	4.2639	2.1087	3.5283	2.2216	3.3888
C8	3.1511	2.2868	3.1883	2.5217	2.5961	1.3945	1.4998		2.3332	1.4097	4.2206	3.3349	4.2639	3.4413	3.5283	2.1087	3.3888	2.2216
C9	4.5596	1.4080	3.8206	4.5217	2.4977	3.6887	1.4097	2.3332		2.3046	5.6238	2.2207	4.6120	5.5687	2.6943	4.4221	1.0875	3.3534
C10	4.5596	1.4080	4.5217	3.8206	3.6887	2.4977	2.3332	1.4097	2.3046		5.6238	2.2207	5.5687	4.6120	4.4221	2.6943	3.3534	1.0875
H11	1.0929	6.3138	2.1100	2.1100	3.4409	3.4409	4.2206	4.2206	5.6238	5.6238		7.4029	2.3351	2.3351	4.2256	4.2256	6.2449	6.2449
H12	6.3100	1.0892	5.8563	5.8563	4.6400	4.6400	3.3349	3.3349	2.2207	2.2207	7.4029		6.7486	6.7486	4.9134	4.9134	2.6786	2.6786
H13	2.1155	5.7243	1.0916	3.4522	2.1168	4.2419	3.4413	4.2639	4.6120	5.5687	2.3351	6.7486		4.2263	2.3496	5.2982	4.8577	6.4846
H14	2.1155	5.7243	3.4522	1.0916	4.2419	2.1168	4.2639	3.4413	5.5687	4.6120	2.3351	6.7486	4.2263		5.2982	2.3496	6.4846	4.8577
H15	3.4478	4.0422	2.1186	4.2462	1.0936	4.2726	2.1087	3.5283	2.6943	4.4221	4.2256	4.9134	2.3496	5.2982		5.3356	2.6192	5.4916
H16	3.4478	4.0422	4.2462	2.1186	4.2726	1.0936	3.5283	2.1087	4.4221	2.6943	4.2256	4.9134	5.2982	2.3496	5.3356		5.4916	2.6192
H17	5.2350	2.2317	4.2643	5.4098	2.8642	4.7078	2.2216	3.3888	1.0875	3.3534	6.2449	2.6786	4.8577	6.4846	2.6192	5.4916		4.3663
H18	5.2350	2.2317	5.4098	4.2643	4.7078	2.8642	3.3888	2.2216	3.3534	1.0875	6.2449	2.6786	6.4846	4.8577	5.4916	2.6192	4.3663

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.654	C1	C3	H13	115.617
C1	C4	C6	128.654	C1	C4	H14	115.617
C2	C9	C7	108.494	C2	C9	H17	126.348
C2	C10	C8	108.494	C2	C10	H18	126.348
C3	C1	C4	129.918	C3	C1	H11	115.041
C3	C5	C7	128.894	C3	C5	H15	115.747
C4	C1	H11	115.041	C4	C6	C8	128.894
C4	C6	H16	115.747	C5	C3	H13	115.729
C5	C7	C8	127.493	C5	C7	C9	125.922
C6	C4	H14	115.729	C6	C8	C7	127.493
C6	C8	C10	125.922	C7	C5	H15	115.359
C7	C8	C10	106.585	C7	C9	H17	125.157
C8	C6	H16	115.359	C8	C7	C9	106.585
C8	C10	H18	125.157	C9	C2	C10	109.841
C9	C2	H12	125.079	C10	C2	H12	125.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.495
2	C	0.270
3	C	0.525
4	C	0.525
5	C	0.647
6	C	0.647
7	C	1.462
8	C	1.462
9	C	0.369
10	C	0.369
11	H	-0.822
12	H	-0.633
13	H	-0.874
14	H	-0.874
15	H	-0.906
16	H	-0.906
17	H	-0.878
18	H	-0.878

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	-1.041	1.041
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.616	0.000	0.000
y	0.000	-52.133	0.000
z	0.000	0.000	-53.128

Traceless
	x	y	z
x	-11.985	0.000	0.000
y	0.000	6.739	0.000
z	0.000	0.000	5.246

Polar
3z²-r²	10.492
x²-y²	-12.483
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	10.029	0.000	0.000
y	0.000	19.799	0.000
z	0.000	0.000	29.467

<r²> (average value of r²) Å²

<r²>	368.832
(<r²>)^1/2	19.205

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)