CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-385.538889
Energy at 298.15K	-385.530559
HF Energy	-385.838159
Nuclear repulsion energy	453.349793

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3116	16.93
2	A₁	3218	3090	7.98
3	A₁	3188	3062	31.16
4	A₁	3160	3034	8.97
5	A₁	3150	3025	0.22
6	A₁	1650	1584	55.50
7	A₁	1598	1535	5.61
8	A₁	1507	1447	19.31
9	A₁	1437	1380	83.90
10	A₁	1314	1262	0.86
11	A₁	1254	1204	0.58
12	A₁	1092	1049	5.47
13	A₁	969	931	1.29
14	A₁	916	879	2.31
15	A₁	831	798	5.27
16	A₁	682	655	0.98
17	A₁	413	396	1.31
18	A₂	997	957	0.00
19	A₂	883	848	0.00
20	A₂	798	766	0.00
21	A₂	732	703	0.00
22	A₂	432	415	0.00
23	A₂	167	160	0.00
24	B₁	1007	967	0.09
25	B₁	981	942	5.48
26	B₁	937	899	0.06
27	B₁	787	756	91.47
28	B₁	747	717	2.89
29	B₁	611	586	1.58
30	B₁	575	553	5.25
31	B₁	324	311	6.34
32	B₁	172	165	1.10
33	B₂	3235	3107	16.31
34	B₂	3180	3053	39.85
35	B₂	3151	3026	16.67
36	B₂	1661	1595	2.89
37	B₂	1552	1490	8.50
38	B₂	1505	1446	6.83
39	B₂	1445	1388	0.08
40	B₂	1347	1294	1.42
41	B₂	1334	1281	2.34
42	B₂	1254	1204	5.80
43	B₂	1198	1150	0.52
44	B₂	1072	1029	0.19
45	B₂	1041	999	13.17
46	B₂	750	720	0.46
47	B₂	499	479	1.59
48	B₂	337	324	0.67

Unscaled Zero Point Vibrational Energy (zpe) 32165.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 30888.8 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/6-31G*

A	B	C
0.09496	0.04173	0.02899

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.504
C2	0.000	2.708
C3	1.266	-1.911
C4	-1.266	-1.911
C5	1.595	-0.552
C6	-1.595	-0.552
C7	0.750	0.555
C8	-0.750	0.555
C9	1.150	1.902
C10	-1.150	1.902
H11	0.000	-3.593
H12	0.000	3.793
H13	2.109	-2.599
H14	-2.109	-2.599
H15	2.661	-0.324
H16	-2.661	-0.324
H17	2.177	2.248
H18	-2.177	2.248

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2120	1.3981	1.3981	2.5203	2.5203	3.1491	3.1491	4.5533	4.5533	1.0891	6.2971	2.1109	2.1109	3.4394	3.4394	5.2270	5.2270
C2	5.2120		4.7897	4.7897	3.6293	3.6293	2.2805	2.2805	1.4044	1.4044	6.3011	1.0851	5.7109	5.7109	4.0340	4.0340	2.2248	2.2248
C3	1.3981	4.7897		2.5326	1.3981	3.1672	2.5191	3.1852	3.8148	4.5141	2.1052	5.8432	1.0878	3.4444	2.1125	4.2354	4.2579	5.3996
C4	1.3981	4.7897	2.5326		3.1672	1.3981	3.1852	2.5191	4.5141	3.8148	2.1052	5.8432	3.4444	1.0878	4.2354	2.1125	5.3996	4.2579
C5	2.5203	3.6293	1.3981	3.1672		3.1890	1.3919	2.5927	2.4939	3.6816	3.4336	4.6286	2.1107	4.2314	1.0901	4.2611	2.8603	4.6973
C6	2.5203	3.6293	3.1672	1.3981	3.1890		2.5927	1.3919	3.6816	2.4939	3.4336	4.6286	4.2314	2.1107	4.2611	1.0901	4.6973	2.8603
C7	3.1491	2.2805	2.5191	3.1852	1.3919	2.5927		1.5004	1.4054	2.3293	4.2148	3.3244	3.4339	4.2567	2.1027	3.5221	2.2145	3.3817
C8	3.1491	2.2805	3.1852	2.5191	2.5927	1.3919	1.5004		2.3293	1.4054	4.2148	3.3244	4.2567	3.4339	3.5221	2.1027	3.3817	2.2145
C9	4.5533	1.4044	3.8148	4.5141	2.4939	3.6816	1.4054	2.3293		2.2999	5.6139	2.2135	4.6021	5.5569	2.6901	4.4130	1.0837	3.3447
C10	4.5533	1.4044	4.5141	3.8148	3.6816	2.4939	2.3293	1.4054	2.2999		5.6139	2.2135	5.5569	4.6021	4.4130	2.6901	3.3447	1.0837
H11	1.0891	6.3011	2.1052	2.1052	3.4336	3.4336	4.2148	4.2148	5.6139	5.6139		7.3862	2.3312	2.3312	4.2147	4.2147	6.2337	6.2337
H12	6.2971	1.0851	5.8432	5.8432	4.6286	4.6286	3.3244	3.3244	2.2135	2.2135	7.3862		6.7312	6.7312	4.9021	4.9021	2.6693	2.6693
H13	2.1109	5.7109	1.0878	3.4444	2.1107	4.2314	3.4339	4.2567	4.6021	5.5569	2.3312	6.7312		4.2175	2.3411	5.2841	4.8480	6.4702
H14	2.1109	5.7109	3.4444	1.0878	4.2314	2.1107	4.2567	3.4339	5.5569	4.6021	2.3312	6.7312	4.2175		5.2841	2.3411	6.4702	4.8480
H15	3.4394	4.0340	2.1125	4.2354	1.0901	4.2611	2.1027	3.5221	2.6901	4.4130	4.2147	4.9021	2.3411	5.2841		5.3210	2.6175	5.4788
H16	3.4394	4.0340	4.2354	2.1125	4.2611	1.0901	3.5221	2.1027	4.4130	2.6901	4.2147	4.9021	5.2841	2.3411	5.3210		5.4788	2.6175
H17	5.2270	2.2248	4.2579	5.3996	2.8603	4.6973	2.2145	3.3817	1.0837	3.3447	6.2337	2.6693	4.8480	6.4702	2.6175	5.4788		4.3536
H18	5.2270	2.2248	5.3996	4.2579	4.6973	2.8603	3.3817	2.2145	3.3447	1.0837	6.2337	2.6693	6.4702	4.8480	5.4788	2.6175	4.3536

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.629	C1	C3	H13	115.653
C1	C4	C6	128.629	C1	C4	H14	115.653
C2	C9	C7	108.492	C2	C9	H17	126.293
C2	C10	C8	108.492	C2	C10	H18	126.293
C3	C1	C4	129.850	C3	C1	H11	115.075
C3	C5	C7	129.096	C3	C5	H15	115.714
C4	C1	H11	115.075	C4	C6	C8	129.096
C4	C6	H16	115.714	C5	C3	H13	115.719
C5	C7	C8	127.350	C5	C7	C9	126.096
C6	C4	H14	115.719	C6	C8	C7	127.350
C6	C8	C10	126.096	C7	C5	H15	115.190
C7	C8	C10	106.554	C7	C9	H17	125.215
C8	C6	H16	115.190	C8	C7	C9	106.554
C8	C10	H18	125.215	C9	C2	C10	109.909
C9	C2	H12	125.046	C10	C2	H12	125.046

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.107
2	C	-0.144
3	C	-0.145
4	C	-0.145
5	C	-0.175
6	C	-0.175
7	C	0.118
8	C	0.118
9	C	-0.198
10	C	-0.198
11	H	0.136
12	H	0.128
13	H	0.132
14	H	0.132
15	H	0.138
16	H	0.138
17	H	0.123
18	H	0.123

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	-1.060	1.060
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	366.420
(<r²>)^1/2	19.142

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: G3B3

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: G3B3

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)