CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-61.177854
Energy at 298.15K	-61.186145
HF Energy	-61.177854
Nuclear repulsion energy	221.124558

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3211	3129	31.65
2	A₁	3178	3097	7.57
3	A₁	3154	3074	49.88
4	A₁	3120	3041	13.08
5	A₁	3108	3029	0.01
6	A₁	1623	1582	66.05
7	A₁	1566	1527	6.78
8	A₁	1476	1438	9.95
9	A₁	1425	1389	105.59
10	A₁	1286	1253	1.46
11	A₁	1245	1213	1.40
12	A₁	1076	1049	8.67
13	A₁	943	919	2.70
14	A₁	911	887	2.27
15	A₁	829	808	6.50
16	A₁	663	646	1.19
17	A₁	410	399	1.35
18	A₂	1066	1039	0.00
19	A₂	936	912	0.00
20	A₂	846	825	0.00
21	A₂	773	753	0.00
22	A₂	443	432	0.00
23	A₂	177	172	0.00
24	B₁	1053	1026	2.03
25	B₁	1017	991	9.11
26	B₁	963	939	0.11
27	B₁	818	797	152.03
28	B₁	766	746	8.62
29	B₁	616	600	1.59
30	B₁	580	565	9.18
31	B₁	341	332	10.10
32	B₁	178	173	1.62
33	B₂	3195	3114	26.23
34	B₂	3142	3062	66.65
35	B₂	3112	3033	17.09
36	B₂	1625	1584	3.62
37	B₂	1520	1481	9.93
38	B₂	1483	1446	7.97
39	B₂	1421	1385	0.07
40	B₂	1334	1300	2.77
41	B₂	1324	1290	0.95
42	B₂	1246	1214	8.04
43	B₂	1180	1150	0.34
44	B₂	1055	1028	4.00
45	B₂	1030	1004	11.90
46	B₂	747	728	0.22
47	B₂	496	484	1.96
48	B₂	334	326	0.79

Unscaled Zero Point Vibrational Energy (zpe) 32019.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 31203.3 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 B3LYP/CEP-121G

A	B	C
0.09273	0.04071	0.02829

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.536
C2	0.000	2.745
C3	1.282	-1.935
C4	-1.282	-1.935
C5	1.616	-0.559
C6	-1.616	-0.559
C7	0.759	0.560
C8	-0.759	0.560
C9	1.165	1.926
C10	-1.165	1.926
H11	0.000	-3.627
H12	0.000	3.831
H13	2.127	-2.624
H14	-2.127	-2.624
H15	2.684	-0.331
H16	-2.684	-0.331
H17	2.192	2.273
H18	-2.192	2.273

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2806	1.4160	1.4160	2.5529	2.5529	3.1871	3.1871	4.6112	4.6112	1.0915	6.3665	2.1284	2.1284	3.4732	3.4732	5.2850	5.2850
C2	5.2806		4.8526	4.8526	3.6777	3.6777	2.3132	2.3132	1.4237	1.4237	6.3721	1.0858	5.7752	5.7752	4.0821	4.0821	2.2427	2.2427
C3	1.4160	4.8526		2.5647	1.4159	3.2080	2.5492	3.2234	3.8629	4.5712	2.1231	5.9068	1.0899	3.4780	2.1300	4.2782	4.3054	5.4574
C4	1.4160	4.8526	2.5647		3.2080	1.4159	3.2234	2.5492	4.5712	3.8629	2.1231	5.9068	3.4780	1.0899	4.2782	2.1300	5.4574	4.3054
C5	2.5529	3.6777	1.4159	3.2080		3.2310	1.4090	2.6246	2.5255	3.7288	3.4676	4.6775	2.1278	4.2743	1.0923	4.3053	2.8901	4.7456
C6	2.5529	3.6777	3.2080	1.4159	3.2310		2.6246	1.4090	3.7288	2.5255	3.4676	4.6775	4.2743	2.1278	4.3053	1.0923	4.7456	2.8901
C7	3.1871	2.3132	2.5492	3.2234	1.4090	2.6246		1.5175	1.4253	2.3593	4.2551	3.3579	3.4655	4.2970	2.1210	3.5558	2.2341	3.4125
C8	3.1871	2.3132	3.2234	2.5492	2.6246	1.4090	1.5175		2.3593	1.4253	4.2551	3.3579	4.2970	3.4655	3.5558	2.1210	3.4125	2.2341
C9	4.6112	1.4237	3.8629	4.5712	2.5255	3.7288	1.4253	2.3593		2.3293	5.6740	2.2326	4.6510	5.6159	2.7206	4.4614	1.0849	3.3750
C10	4.6112	1.4237	4.5712	3.8629	3.7288	2.5255	2.3593	1.4253	2.3293		5.6740	2.2326	5.6159	4.6510	4.4614	2.7206	3.3750	1.0849
H11	1.0915	6.3721	2.1231	2.1231	3.4676	3.4676	4.2551	4.2551	5.6740	5.6740		7.4579	2.3511	2.3511	4.2506	4.2506	6.2944	6.2944
H12	6.3665	1.0858	5.9068	5.9068	4.6775	4.6775	3.3579	3.3579	2.2326	2.2326	7.4579		6.7965	6.7965	4.9520	4.9520	2.6895	2.6895
H13	2.1284	5.7752	1.0899	3.4780	2.1278	4.2743	3.4655	4.2970	4.6510	5.6159	2.3511	6.7965		4.2532	2.3602	5.3291	4.8980	6.5299
H14	2.1284	5.7752	3.4780	1.0899	4.2743	2.1278	4.2970	3.4655	5.6159	4.6510	2.3511	6.7965	4.2532		5.3291	2.3602	6.5299	4.8980
H15	3.4732	4.0821	2.1300	4.2782	1.0923	4.3053	2.1210	3.5558	2.7206	4.4614	4.2506	4.9520	2.3602	5.3291		5.3675	2.6499	5.5280
H16	3.4732	4.0821	4.2782	2.1300	4.3053	1.0923	3.5558	2.1210	4.4614	2.7206	4.2506	4.9520	5.3291	2.3602	5.3675		5.5280	2.6499
H17	5.2850	2.2427	4.3054	5.4574	2.8901	4.7456	2.2341	3.4125	1.0849	3.3750	6.2944	2.6895	4.8980	6.5299	2.6499	5.5280		4.3850
H18	5.2850	2.2427	5.4574	4.3054	4.7456	2.8901	3.4125	2.2341	3.3750	1.0849	6.2944	2.6895	6.5299	4.8980	5.5280	2.6499	4.3850

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.704	C1	C3	H13	115.669
C1	C4	C6	128.704	C1	C4	H14	115.669
C2	C9	C7	108.569	C2	C9	H17	126.229
C2	C10	C8	108.569	C2	C10	H18	126.229
C3	C1	C4	129.808	C3	C1	H11	115.096
C3	C5	C7	128.944	C3	C5	H15	115.654
C4	C1	H11	115.096	C4	C6	C8	128.944
C4	C6	H16	115.654	C5	C3	H13	115.626
C5	C7	C8	127.448	C5	C7	C9	126.007
C6	C4	H14	115.626	C6	C8	C7	127.448
C6	C8	C10	126.007	C7	C5	H15	115.402
C7	C8	C10	106.545	C7	C9	H17	125.202
C8	C6	H16	115.402	C8	C7	C9	106.545
C8	C10	H18	125.202	C9	C2	C10	109.772
C9	C2	H12	125.114	C10	C2	H12	125.114

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.024
2	C	-0.161
3	C	-0.215
4	C	-0.215
5	C	-0.247
6	C	-0.247
7	C	0.268
8	C	0.268
9	C	-0.338
10	C	-0.338
11	H	0.133
12	H	0.166
13	H	0.130
14	H	0.130
15	H	0.164
16	H	0.164
17	H	0.181
18	H	0.181

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	-1.241	1.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.821	0.000	0.000
y	0.000	-51.105	0.000
z	0.000	0.000	-52.255

Traceless
	x	y	z
x	-13.141	0.000	0.000
y	0.000	7.433	0.000
z	0.000	0.000	5.708

Polar
3z²-r²	11.416
x²-y²	-13.716
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	6.859	0.000	0.000
y	0.000	18.766	0.000
z	0.000	0.000	28.263

<r²> (average value of r²) Å²

<r²>	290.224
(<r²>)^1/2	17.036

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/CEP-121G

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/CEP-121G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)