CCCBDB calculation results Page

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

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-383.522211
Energy at 298.15K	-383.530391
HF Energy	-383.522211
Nuclear repulsion energy	454.880736

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 B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3296	3154	9.95
2	A₁	3268	3126	3.03
3	A₁	3218	3079	16.12
4	A₁	3185	3047	5.27
5	A₁	3175	3038	0.11
6	A₁	1661	1589	59.16
7	A₁	1606	1537	7.93
8	A₁	1506	1441	5.09
9	A₁	1443	1380	100.60
10	A₁	1320	1263	1.07
11	A₁	1280	1225	4.39
12	A₁	1101	1053	5.75
13	A₁	975	933	1.51
14	A₁	942	901	1.66
15	A₁	852	815	7.37
16	A₁	682	653	1.79
17	A₁	415	397	1.33
18	A₂	1022	978	0.00
19	A₂	897	858	0.00
20	A₂	824	789	0.00
21	A₂	715	684	0.00
22	A₂	434	415	0.00
23	A₂	158	151	0.00
24	B₁	1047	1002	0.00
25	B₁	996	953	10.48
26	B₁	972	930	0.15
27	B₁	805	770	148.13
28	B₁	754	721	7.60
29	B₁	633	605	4.09
30	B₁	587	562	11.76
31	B₁	313	300	14.65
32	B₁	169	161	2.31
33	B₂	3282	3140	5.76
34	B₂	3209	3070	19.97
35	B₂	3176	3039	9.73
36	B₂	1665	1593	1.43
37	B₂	1543	1476	14.37
38	B₂	1530	1463	8.92
39	B₂	1455	1392	0.01
40	B₂	1376	1316	3.54
41	B₂	1365	1306	0.28
42	B₂	1267	1212	5.46
43	B₂	1206	1154	0.23
44	B₂	1089	1042	1.46
45	B₂	1032	987	15.12
46	B₂	753	720	0.92
47	B₂	509	487	2.22
48	B₂	333	318	0.71

Unscaled Zero Point Vibrational Energy (zpe) 32520.1 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 31111.9 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 B1B95/3-21G

A	B	C
0.09540	0.04209	0.02921

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

Geometric Data calculated at B1B95/3-21G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.490
C2	0.000	2.701
C3	1.261	-1.902
C4	-1.261	-1.902
C5	1.591	-0.551
C6	-1.591	-0.551
C7	0.750	0.548
C8	-0.750	0.548
C9	1.149	1.895
C10	-1.149	1.895
H11	0.000	-3.576
H12	0.000	3.779
H13	2.099	-2.590
H14	-2.099	-2.590
H15	2.654	-0.323
H16	-2.654	-0.323
H17	2.170	2.239
H18	-2.170	2.239

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1905	1.3913	1.3913	2.5083	2.5083	3.1290	3.1290	4.5325	4.5325	1.0859	6.2691	2.1010	2.1010	3.4259	3.4259	5.2033	5.2033
C2	5.1905		4.7724	4.7724	3.6201	3.6201	2.2797	2.2797	1.4034	1.4034	6.2764	1.0786	5.6922	5.6922	4.0235	4.0235	2.2185	2.2185
C3	1.3913	4.7724		2.5221	1.3910	3.1562	2.5028	3.1699	3.7984	4.4971	2.0955	5.8196	1.0842	3.4295	2.1054	4.2214	4.2401	5.3781
C4	1.3913	4.7724	2.5221		3.1562	1.3910	3.1699	2.5028	4.4971	3.7984	2.0955	5.8196	3.4295	1.0842	4.2214	2.1054	5.3781	4.2401
C5	2.5083	3.6201	1.3910	3.1562		3.1827	1.3838	2.5866	2.4853	3.6729	3.4179	4.6133	2.1018	4.2161	1.0867	4.2514	2.8497	4.6833
C6	2.5083	3.6201	3.1562	1.3910	3.1827		2.5866	1.3838	3.6729	2.4853	3.4179	4.6133	4.2161	2.1018	4.2514	1.0867	4.6833	2.8497
C7	3.1290	2.2797	2.5028	3.1699	1.3838	2.5866		1.5004	1.4045	2.3282	4.1913	3.3172	3.4159	4.2386	2.0937	3.5140	2.2083	3.3747
C8	3.1290	2.2797	3.1699	2.5028	2.5866	1.3838	1.5004		2.3282	1.4045	4.1913	3.3172	4.2386	3.4159	3.5140	2.0937	3.3747	2.2083
C9	4.5325	1.4034	3.7984	4.4971	2.4853	3.6729	1.4045	2.3282		2.2978	5.5897	2.2072	4.5847	5.5375	2.6805	4.4025	1.0777	3.3368
C10	4.5325	1.4034	4.4971	3.7984	3.6729	2.4853	2.3282	1.4045	2.2978		5.5897	2.2072	5.5375	4.5847	4.4025	2.6805	3.3368	1.0777
H11	1.0859	6.2764	2.0955	2.0955	3.4179	3.4179	4.1913	4.1913	5.5897	5.5897		7.3550	2.3183	2.3183	4.1978	4.1978	6.2068	6.2068
H12	6.2691	1.0786	5.8196	5.8196	4.6133	4.6133	3.3172	3.3172	2.2072	2.2072	7.3550		6.7066	6.7066	4.8862	4.8862	2.6608	2.6608
H13	2.1010	5.6922	1.0842	3.4295	2.1018	4.2161	3.4159	4.2386	4.5847	5.5375	2.3183	6.7066		4.1972	2.3342	5.2657	4.8305	6.4459
H14	2.1010	5.6922	3.4295	1.0842	4.2161	2.1018	4.2386	3.4159	5.5375	4.5847	2.3183	6.7066	4.1972		5.2657	2.3342	6.4459	4.8305
H15	3.4259	4.0235	2.1054	4.2214	1.0867	4.2514	2.0937	3.5140	2.6805	4.4025	4.1978	4.8862	2.3342	5.2657		5.3080	2.6081	5.4625
H16	3.4259	4.0235	4.2214	2.1054	4.2514	1.0867	3.5140	2.0937	4.4025	2.6805	4.1978	4.8862	5.2657	2.3342	5.3080		5.4625	2.6081
H17	5.2033	2.2185	4.2401	5.3781	2.8497	4.6833	2.2083	3.3747	1.0777	3.3368	6.2068	2.6608	4.8305	6.4459	2.6081	5.4625		4.3400
H18	5.2033	2.2185	5.3781	4.2401	4.6833	2.8497	3.3747	2.2083	3.3368	1.0777	6.2068	2.6608	6.4459	4.8305	5.4625	2.6081	4.3400

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.723	C1	C3	H13	115.593
C1	C4	C6	128.723	C1	C4	H14	115.593
C2	C9	C7	108.560	C2	C9	H17	126.294
C2	C10	C8	108.560	C2	C10	H18	126.294
C3	C1	C4	130.026	C3	C1	H11	114.987
C3	C5	C7	128.832	C3	C5	H15	115.822
C4	C1	H11	114.987	C4	C6	C8	128.832
C4	C6	H16	115.822	C5	C3	H13	115.684
C5	C7	C8	127.432	C5	C7	C9	126.077
C6	C4	H14	115.684	C6	C8	C7	127.432
C6	C8	C10	126.077	C7	C5	H15	115.346
C7	C8	C10	106.491	C7	C9	H17	125.146
C8	C6	H16	115.346	C8	C7	C9	106.491
C8	C10	H18	125.146	C9	C2	C10	109.898
C9	C2	H12	125.051	C10	C2	H12	125.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.193
2	C	-0.219
3	C	-0.222
4	C	-0.222
5	C	-0.209
6	C	-0.209
7	C	-0.013
8	C	-0.013
9	C	-0.209
10	C	-0.209
11	H	0.224
12	H	0.208
13	H	0.219
14	H	0.219
15	H	0.224
16	H	0.224
17	H	0.201
18	H	0.201

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	-1.208	1.208
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.915	0.000	0.000
y	0.000	-49.045	0.000
z	0.000	0.000	-49.930

Traceless
	x	y	z
x	-15.428	0.000	0.000
y	0.000	8.378	0.000
z	0.000	0.000	7.050

Polar
3z²-r²	14.100
x²-y²	-15.870
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	3.594	0.000	0.000
y	0.000	16.327	0.000
z	0.000	0.000	24.707

<r²> (average value of r²) Å²

<r²>	363.925
(<r²>)^1/2	19.077

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B1B95/3-21G

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: B1B95/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)