CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.879662
Energy at 298.15K	-385.887777
HF Energy	-385.879662
Nuclear repulsion energy	452.449629

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 B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3231	3135	8.21
2	A₁	3203	3108	6.05
3	A₁	3179	3085	18.56
4	A₁	3152	3059	5.94
5	A₁	3142	3049	0.27
6	A₁	1636	1588	67.02
7	A₁	1575	1529	5.47
8	A₁	1478	1434	22.64
9	A₁	1417	1375	89.87
10	A₁	1295	1257	3.19
11	A₁	1238	1202	0.35
12	A₁	1074	1042	7.48
13	A₁	960	932	3.53
14	A₁	906	879	2.72
15	A₁	828	803	6.10
16	A₁	680	660	1.17
17	A₁	409	397	1.61
18	A₂	997	968	0.00
19	A₂	878	852	0.00
20	A₂	798	775	0.00
21	A₂	733	711	0.00
22	A₂	431	418	0.00
23	A₂	164	159	0.00
24	B₁	1024	993	0.00
25	B₁	977	948	5.13
26	B₁	917	890	0.04
27	B₁	778	755	119.97
28	B₁	736	714	0.56
29	B₁	615	596	1.11
30	B₁	575	558	11.03
31	B₁	324	315	11.61
32	B₁	171	166	2.01
33	B₂	3222	3127	10.61
34	B₂	3171	3077	28.24
35	B₂	3144	3051	11.59
36	B₂	1640	1592	5.85
37	B₂	1531	1486	7.48
38	B₂	1475	1432	7.17
39	B₂	1414	1372	0.11
40	B₂	1330	1290	0.43
41	B₂	1312	1273	3.01
42	B₂	1233	1197	8.21
43	B₂	1177	1142	0.09
44	B₂	1059	1028	0.17
45	B₂	1021	991	12.80
46	B₂	742	720	0.25
47	B₂	496	481	1.74
48	B₂	337	327	0.94

Unscaled Zero Point Vibrational Energy (zpe) 31911.2 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 30966.7 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 B3LYP/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 B3LYP/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		5.2208	1.4006	1.4006	2.5248	2.5248	3.1511	3.1511	4.5597	4.5597	1.0929	6.3100	2.1154	2.1154	3.4478	3.4478	5.2351	5.2351
C2	5.2208		4.7988	4.7988	3.6369	3.6369	2.2868	2.2868	1.4080	1.4080	6.3137	1.0892	5.7243	5.7243	4.0422	4.0422	2.2317	2.2317
C3	1.4006	4.7988		2.5378	1.4007	3.1743	2.5217	3.1883	3.8206	4.5217	2.1099	5.8563	1.0916	3.4521	2.1187	4.2462	4.2644	5.4098
C4	1.4006	4.7988	2.5378		3.1743	1.4007	3.1883	2.5217	4.5217	3.8206	2.1099	5.8563	3.4521	1.0916	4.2462	2.1187	5.4098	4.2644
C5	2.5248	3.6369	1.4007	3.1743		3.1973	1.3945	2.5961	2.4977	3.6888	3.4409	4.6400	2.1168	4.2418	1.0936	4.2727	2.8643	4.7079
C6	2.5248	3.6369	3.1743	1.4007	3.1973		2.5961	1.3945	3.6888	2.4977	3.4409	4.6400	4.2418	2.1168	4.2727	1.0936	4.7079	2.8643
C7	3.1511	2.2868	2.5217	3.1883	1.3945	2.5961		1.4998	1.4098	2.3332	4.2206	3.3349	3.4412	4.2639	2.1087	3.5284	2.2217	3.3889
C8	3.1511	2.2868	3.1883	2.5217	2.5961	1.3945	1.4998		2.3332	1.4098	4.2206	3.3349	4.2639	3.4412	3.5284	2.1087	3.3889	2.2217
C9	4.5597	1.4080	3.8206	4.5217	2.4977	3.6888	1.4098	2.3332		2.3046	5.6239	2.2207	4.6120	5.5687	2.6943	4.4222	1.0875	3.3534
C10	4.5597	1.4080	4.5217	3.8206	3.6888	2.4977	2.3332	1.4098	2.3046		5.6239	2.2207	5.5687	4.6120	4.4222	2.6943	3.3534	1.0875
H11	1.0929	6.3137	2.1099	2.1099	3.4409	3.4409	4.2206	4.2206	5.6239	5.6239		7.4029	2.3351	2.3351	4.2256	4.2256	6.2450	6.2450
H12	6.3100	1.0892	5.8563	5.8563	4.6400	4.6400	3.3349	3.3349	2.2207	2.2207	7.4029		6.7485	6.7485	4.9134	4.9134	2.6785	2.6785
H13	2.1154	5.7243	1.0916	3.4521	2.1168	4.2418	3.4412	4.2639	4.6120	5.5687	2.3351	6.7485		4.2262	2.3496	5.2981	4.8578	6.4847
H14	2.1154	5.7243	3.4521	1.0916	4.2418	2.1168	4.2639	3.4412	5.5687	4.6120	2.3351	6.7485	4.2262		5.2981	2.3496	6.4847	4.8578
H15	3.4478	4.0422	2.1187	4.2462	1.0936	4.2727	2.1087	3.5284	2.6943	4.4222	4.2256	4.9134	2.3496	5.2981		5.3357	2.6193	5.4916
H16	3.4478	4.0422	4.2462	2.1187	4.2727	1.0936	3.5284	2.1087	4.4222	2.6943	4.2256	4.9134	5.2981	2.3496	5.3357		5.4916	2.6193
H17	5.2351	2.2317	4.2644	5.4098	2.8643	4.7079	2.2217	3.3889	1.0875	3.3534	6.2450	2.6785	4.8578	6.4847	2.6193	5.4916		4.3663
H18	5.2351	2.2317	5.4098	4.2644	4.7079	2.8643	3.3889	2.2217	3.3534	1.0875	6.2450	2.6785	6.4847	4.8578	5.4916	2.6193	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	128.658	C1	C3	H13	115.616
C1	C4	C6	128.658	C1	C4	H14	115.616
C2	C9	C7	108.495	C2	C9	H17	126.345
C2	C10	C8	108.495	C2	C10	H18	126.345
C3	C1	C4	129.917	C3	C1	H11	115.041
C3	C5	C7	128.891	C3	C5	H15	115.751
C4	C1	H11	115.041	C4	C6	C8	128.891
C4	C6	H16	115.751	C5	C3	H13	115.726
C5	C7	C8	127.493	C5	C7	C9	125.924
C6	C4	H14	115.726	C6	C8	C7	127.493
C6	C8	C10	125.924	C7	C5	H15	115.358
C7	C8	C10	106.584	C7	C9	H17	125.161
C8	C6	H16	115.358	C8	C7	C9	106.584
C8	C10	H18	125.161	C9	C2	C10	109.843
C9	C2	H12	125.079	C10	C2	H12	125.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.493
2	C	0.270
3	C	0.526
4	C	0.526
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	-64.617	0.000	0.000
y	0.000	-52.135	0.000
z	0.000	0.000	-53.129

Traceless
	x	y	z
x	-11.985	0.000	0.000
y	0.000	6.738	0.000
z	0.000	0.000	5.247

Polar
3z²-r²	10.494
x²-y²	-12.482
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	10.027	0.000	0.000
y	0.000	19.800	0.000
z	0.000	0.000	29.465

<r²> (average value of r²) Å²

<r²>	368.834
(<r²>)^1/2	19.205

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/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: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)