CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-385.404046
Energy at 298.15K	-385.412185
HF Energy	-385.404046
Nuclear repulsion energy	453.829415

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3137	6.60
2	A₁	3233	3109	6.10
3	A₁	3210	3087	14.83
4	A₁	3182	3059	6.00
5	A₁	3172	3050	0.05
6	A₁	1683	1619	65.92
7	A₁	1601	1539	9.58
8	A₁	1504	1446	47.73
9	A₁	1436	1381	63.25
10	A₁	1316	1265	0.01
11	A₁	1240	1192	0.10
12	A₁	1081	1039	8.72
13	A₁	978	940	2.28
14	A₁	909	874	2.12
15	A₁	834	802	5.26
16	A₁	693	666	0.73
17	A₁	409	394	1.31
18	A₂	1001	962	0.00
19	A₂	883	849	0.00
20	A₂	805	774	0.00
21	A₂	737	709	0.00
22	A₂	432	416	0.00
23	A₂	164	158	0.00
24	B₁	1017	978	0.00
25	B₁	983	945	4.31
26	B₁	948	912	0.05
27	B₁	790	760	91.97
28	B₁	745	717	3.73
29	B₁	616	592	1.57
30	B₁	575	553	8.67
31	B₁	322	310	9.35
32	B₁	170	163	1.55
33	B₂	3254	3128	8.20
34	B₂	3202	3079	22.99
35	B₂	3174	3052	9.91
36	B₂	1674	1610	4.87
37	B₂	1576	1515	9.06
38	B₂	1490	1432	6.01
39	B₂	1430	1375	2.12
40	B₂	1336	1285	0.09
41	B₂	1311	1260	5.30
42	B₂	1235	1188	8.81
43	B₂	1188	1142	0.05
44	B₂	1068	1027	0.10
45	B₂	1030	990	13.29
46	B₂	749	720	0.27
47	B₂	498	479	1.89
48	B₂	335	322	0.75

Unscaled Zero Point Vibrational Energy (zpe) 32239.5 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 30998.3 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 PBE1PBE/cc-pVDZ

A	B	C
0.09521	0.04186	0.02908

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.499
C2	0.000	2.704
C3	1.265	-1.908
C4	-1.265	-1.908
C5	1.591	-0.551
C6	-1.591	-0.551
C7	0.746	0.554
C8	-0.746	0.554
C9	1.149	1.899
C10	-1.149	1.899
H11	0.000	-3.594
H12	0.000	3.795
H13	2.111	-2.600
H14	-2.111	-2.600
H15	2.662	-0.318
H16	-2.662	-0.318
H17	2.181	2.245
H18	-2.181	2.245

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2035	1.3961	1.3961	2.5158	2.5158	3.1428	3.1428	4.5456	4.5456	1.0946	6.2941	2.1132	2.1132	3.4413	3.4413	5.2213	5.2213
C2	5.2035		4.7824	4.7824	3.6233	3.6233	2.2762	2.2762	1.4029	1.4029	6.2980	1.0906	5.7087	5.7087	4.0273	4.0273	2.2291	2.2291
C3	1.3961	4.7824		2.5293	1.3959	3.1622	2.5157	3.1785	3.8085	4.5072	2.1075	5.8413	1.0931	3.4456	2.1165	4.2361	4.2525	5.3961
C4	1.3961	4.7824	2.5293		3.1622	1.3959	3.1785	2.5157	4.5072	3.8085	2.1075	5.8413	3.4456	1.0931	4.2361	2.1165	5.3961	4.2525
C5	2.5158	3.6233	1.3959	3.1622		3.1830	1.3909	2.5854	2.4893	3.6754	3.4340	4.6279	2.1139	4.2315	1.0953	4.2596	2.8570	4.6955
C6	2.5158	3.6233	3.1622	1.3959	3.1830		2.5854	1.3909	3.6754	2.4893	3.4340	4.6279	4.2315	2.1139	4.2596	1.0953	4.6955	2.8570
C7	3.1428	2.2762	2.5157	3.1785	1.3909	2.5854		1.4922	1.4040	2.3236	4.2141	3.3259	3.4363	4.2553	2.1048	3.5176	2.2178	3.3806
C8	3.1428	2.2762	3.1785	2.5157	2.5854	1.3909	1.4922		2.3236	1.4040	4.2141	3.3259	4.2553	3.4363	3.5176	2.1048	3.3806	2.2178
C9	4.5456	1.4029	3.8085	4.5072	2.4893	3.6754	1.4040	2.3236		2.2974	5.6114	2.2169	4.6004	5.5554	2.6840	4.4084	1.0889	3.3478
C10	4.5456	1.4029	4.5072	3.8085	3.6754	2.4893	2.3236	1.4040	2.2974		5.6114	2.2169	5.5554	4.6004	4.4084	2.6840	3.3478	1.0889
H11	1.0946	6.2980	2.1075	2.1075	3.4340	3.4340	4.2141	4.2141	5.6114	5.6114		7.3887	2.3331	2.3331	4.2208	4.2208	6.2326	6.2326
H12	6.2941	1.0906	5.8413	5.8413	4.6279	4.6279	3.3259	3.3259	2.2169	2.2169	7.3887		6.7341	6.7341	4.8991	4.8991	2.6760	2.6760
H13	2.1132	5.7087	1.0931	3.4456	2.1139	4.2315	3.4363	4.2553	4.6004	5.5554	2.3331	6.7341		4.2216	2.3474	5.2900	4.8451	6.4723
H14	2.1132	5.7087	3.4456	1.0931	4.2315	2.1139	4.2553	3.4363	5.5554	4.6004	2.3331	6.7341	4.2216		5.2900	2.3474	6.4723	4.8451
H15	3.4413	4.0273	2.1165	4.2361	1.0953	4.2596	2.1048	3.5176	2.6840	4.4084	4.2208	4.8991	2.3474	5.2900		5.3236	2.6074	5.4793
H16	3.4413	4.0273	4.2361	2.1165	4.2596	1.0953	3.5176	2.1048	4.4084	2.6840	4.2208	4.8991	5.2900	2.3474	5.3236		5.4793	2.6074
H17	5.2213	2.2291	4.2525	5.3961	2.8570	4.6955	2.2178	3.3806	1.0889	3.3478	6.2326	2.6760	4.8451	6.4723	2.6074	5.4793		4.3625
H18	5.2213	2.2291	5.3961	4.2525	4.6955	2.8570	3.3806	2.2178	3.3478	1.0889	6.2326	2.6760	6.4723	4.8451	5.4793	2.6074	4.3625

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.600	C1	C3	H13	115.663
C1	C4	C6	128.600	C1	C4	H14	115.663
C2	C9	C7	108.375	C2	C9	H17	126.442
C2	C10	C8	108.375	C2	C10	H18	126.442
C3	C1	C4	129.880	C3	C1	H11	115.060
C3	C5	C7	129.030	C3	C5	H15	115.807
C4	C1	H11	115.060	C4	C6	C8	129.030
C4	C6	H16	115.807	C5	C3	H13	115.736
C5	C7	C8	127.430	C5	C7	C9	125.907
C6	C4	H14	115.736	C6	C8	C7	127.430
C6	C8	C10	125.907	C7	C5	H15	115.163
C7	C8	C10	106.664	C7	C9	H17	125.183
C8	C6	H16	115.163	C8	C7	C9	106.664
C8	C10	H18	125.183	C9	C2	C10	109.923
C9	C2	H12	125.038	C10	C2	H12	125.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.006
2	C	0.010
3	C	-0.007
4	C	-0.007
5	C	0.028
6	C	0.028
7	C	-0.020
8	C	-0.020
9	C	-0.022
10	C	-0.022
11	H	0.021
12	H	-0.002
13	H	0.015
14	H	0.015
15	H	0.006
16	H	0.006
17	H	-0.017
18	H	-0.017

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	-1.091	1.091
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.492	0.000	0.000
y	0.000	-50.486	0.000
z	0.000	0.000	-51.248

Traceless
	x	y	z
x	-12.625	0.000	0.000
y	0.000	6.884	0.000
z	0.000	0.000	5.741

Polar
3z²-r²	11.482
x²-y²	-13.006
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	5.643	0.000	0.000
y	0.000	17.917	0.000
z	0.000	0.000	26.848

<r²> (average value of r²) Å²

<r²>	365.830
(<r²>)^1/2	19.127

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)