CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-385.444281
Energy at 298.15K	-385.452121
HF Energy	-384.998578
Nuclear repulsion energy	453.069481

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3268	3113	10.71
2	A₁	3243	3089	5.71
3	A₁	3217	3063	24.93
4	A₁	3189	3037	5.79
5	A₁	3178	3027	0.35
6	A₁	1647	1569	58.42
7	A₁	1592	1516	4.34
8	A₁	1500	1429	19.04
9	A₁	1437	1368	87.74
10	A₁	1308	1246	1.99
11	A₁	1253	1193	0.55
12	A₁	1091	1039	7.45
13	A₁	966	920	3.09
14	A₁	916	872	2.88
15	A₁	835	795	5.07
16	A₁	681	649	1.14
17	A₁	411	391	1.46
18	A₂	966	920	0.00
19	A₂	858	818	0.00
20	A₂	765	728	0.00
21	A₂	630	600	0.00
22	A₂	402	383	0.00
23	A₂	147	140	0.00
24	B₁	975	929	0.60
25	B₁	956	910	4.01
26	B₁	905	862	1.16
27	B₁	763	727	145.68
28	B₁	734	699	1.90
29	B₁	565	538	0.47
30	B₁	530	505	4.81
31	B₁	291	278	11.53
32	B₁	164	156	2.65
33	B₂	3259	3104	11.67
34	B₂	3208	3055	31.07
35	B₂	3179	3028	15.19
36	B₂	1656	1577	3.72
37	B₂	1555	1481	7.70
38	B₂	1500	1428	6.76
39	B₂	1442	1374	0.01
40	B₂	1366	1301	0.04
41	B₂	1332	1269	3.87
42	B₂	1262	1202	9.97
43	B₂	1201	1144	0.46
44	B₂	1070	1019	0.61
45	B₂	1058	1007	13.84
46	B₂	758	722	0.27
47	B₂	499	475	2.07
48	B₂	336	320	0.93

Unscaled Zero Point Vibrational Energy (zpe) 32030.5 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 30505.8 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 B2PLYP/6-31+G**

A	B	C
0.09480	0.04168	0.02895

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.506
C2	0.000	2.711
C3	1.268	-1.912
C4	-1.268	-1.912
C5	1.597	-0.552
C6	-1.597	-0.552
C7	0.749	0.554
C8	-0.749	0.554
C9	1.151	1.903
C10	-1.151	1.903
H11	0.000	-3.592
H12	0.000	3.793
H13	2.108	-2.599
H14	-2.108	-2.599
H15	2.661	-0.323
H16	-2.661	-0.323
H17	2.176	2.248
H18	-2.176	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		5.2169	1.3998	1.3998	2.5237	2.5237	3.1504	3.1504	4.5568	4.5568	1.0864	6.2994	2.1099	2.1099	3.4413	3.4413	5.2284	5.2284
C2	5.2169		4.7940	4.7940	3.6327	3.6327	2.2833	2.2833	1.4061	1.4061	6.3033	1.0825	5.7134	5.7134	4.0354	4.0354	2.2247	2.2247
C3	1.3998	4.7940		2.5355	1.3998	3.1715	2.5204	3.1862	3.8174	4.5176	2.1046	5.8450	1.0853	3.4448	2.1131	4.2376	4.2585	5.4009
C4	1.3998	4.7940	2.5355		3.1715	1.3998	3.1862	2.5204	4.5176	3.8174	2.1046	5.8450	3.4448	1.0853	4.2376	2.1131	5.4009	4.2585
C5	2.5237	3.6327	1.3998	3.1715		3.1942	1.3936	2.5939	2.4953	3.6849	3.4344	4.6295	2.1103	4.2331	1.0877	4.2638	2.8592	4.6985
C6	2.5237	3.6327	3.1715	1.3998	3.1942		2.5939	1.3936	3.6849	2.4953	3.4344	4.6295	4.2331	2.1103	4.2638	1.0877	4.6985	2.8592
C7	3.1504	2.2833	2.5204	3.1862	1.3936	2.5939		1.4985	1.4076	2.3304	4.2136	3.3249	3.4338	4.2553	2.1030	3.5208	2.2148	3.3803
C8	3.1504	2.2833	3.1862	2.5204	2.5939	1.3936	1.4985		2.3304	1.4076	4.2136	3.3249	4.2553	3.4338	3.5208	2.1030	3.3803	2.2148
C9	4.5568	1.4061	3.8174	4.5176	2.4953	3.6849	1.4076	2.3304		2.3018	5.6147	2.2131	4.6032	5.5582	2.6899	4.4141	1.0816	3.3447
C10	4.5568	1.4061	4.5176	3.8174	3.6849	2.4953	2.3304	1.4076	2.3018		5.6147	2.2131	5.5582	4.6032	4.4141	2.6899	3.3447	1.0816
H11	1.0864	6.3033	2.1046	2.1046	3.4344	3.4344	4.2136	4.2136	5.6147	5.6147		7.3858	2.3300	2.3300	4.2149	4.2149	6.2327	6.2327
H12	6.2994	1.0825	5.8450	5.8450	4.6295	4.6295	3.3249	3.3249	2.2131	2.2131	7.3858		6.7315	6.7315	4.9016	4.9016	2.6689	2.6689
H13	2.1099	5.7134	1.0853	3.4448	2.1103	4.2331	3.4338	4.2553	4.6032	5.5582	2.3300	6.7315		4.2157	2.3424	5.2838	4.8480	6.4692
H14	2.1099	5.7134	3.4448	1.0853	4.2331	2.1103	4.2553	3.4338	5.5582	4.6032	2.3300	6.7315	4.2157		5.2838	2.3424	6.4692	4.8480
H15	3.4413	4.0354	2.1131	4.2376	1.0877	4.2638	2.1030	3.5208	2.6899	4.4141	4.2149	4.9016	2.3424	5.2838		5.3211	2.6166	5.4775
H16	3.4413	4.0354	4.2376	2.1131	4.2638	1.0877	3.5208	2.1030	4.4141	2.6899	4.2149	4.9016	5.2838	2.3424	5.3211		5.4775	2.6166
H17	5.2284	2.2247	4.2585	5.4009	2.8592	4.6985	2.2148	3.3803	1.0816	3.3447	6.2327	2.6689	4.8480	6.4692	2.6166	5.4775		4.3520
H18	5.2284	2.2247	5.4009	4.2585	4.6985	2.8592	3.3803	2.2148	3.3447	1.0816	6.2327	2.6689	6.4692	4.8480	5.4775	2.6166	4.3520

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.695	C1	C3	H13	115.635
C1	C4	C6	128.695	C1	C4	H14	115.635
C2	C9	C7	108.482	C2	C9	H17	126.339
C2	C10	C8	108.482	C2	C10	H18	126.339
C3	C1	C4	129.825	C3	C1	H11	115.088
C3	C5	C7	128.918	C3	C5	H15	115.743
C4	C1	H11	115.088	C4	C6	C8	128.918
C4	C6	H16	115.743	C5	C3	H13	115.671
C5	C7	C8	127.475	C5	C7	C9	125.945
C6	C4	H14	115.671	C6	C8	C7	127.475
C6	C8	C10	125.945	C7	C5	H15	115.339
C7	C8	C10	106.580	C7	C9	H17	125.178
C8	C6	H16	115.339	C8	C7	C9	106.580
C8	C10	H18	125.178	C9	C2	C10	109.875
C9	C2	H12	125.063	C10	C2	H12	125.063

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.069
2	C	-0.115
3	C	-0.233
4	C	-0.233
5	C	0.053
6	C	0.053
7	C	-0.138
8	C	-0.138
9	C	-0.134
10	C	-0.134
11	H	0.136
12	H	0.138
13	H	0.135
14	H	0.135
15	H	0.138
16	H	0.138
17	H	0.134
18	H	0.134

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	-1.087	1.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.471	0.000	0.000
y	0.000	-52.100	0.000
z	0.000	0.000	-53.052

Traceless
	x	y	z
x	-12.895	0.000	0.000
y	0.000	7.161	0.000
z	0.000	0.000	5.734

Polar
3z²-r²	11.468
x²-y²	-13.371
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	9.352	0.000	0.000
y	0.000	18.993	0.000
z	0.000	0.000	28.713

<r²> (average value of r²) Å²

<r²>	368.153
(<r²>)^1/2	19.187

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP/6-31+G**

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: B2PLYP/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)