CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-385.813957
Energy at 298.15K	-385.822092
HF Energy	-385.813957
Nuclear repulsion energy	455.640443

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3233	3109	8.55
2	A₁	3205	3082	6.35
3	A₁	3177	3055	18.01
4	A₁	3149	3028	6.16
5	A₁	3140	3019	0.05
6	A₁	1648	1584	61.85
7	A₁	1587	1526	7.69
8	A₁	1492	1435	25.07
9	A₁	1427	1372	86.01
10	A₁	1307	1257	1.40
11	A₁	1242	1194	0.25
12	A₁	1084	1042	7.32
13	A₁	967	930	2.80
14	A₁	914	879	2.44
15	A₁	833	801	5.82
16	A₁	685	659	0.94
17	A₁	410	394	1.45
18	A₂	999	961	0.00
19	A₂	881	847	0.00
20	A₂	802	771	0.00
21	A₂	731	703	0.00
22	A₂	431	414	0.00
23	A₂	162	156	0.00
24	B₁	1017	977	0.04
25	B₁	981	943	5.86
26	B₁	944	908	0.05
27	B₁	788	758	112.26
28	B₁	743	715	3.63
29	B₁	616	592	1.12
30	B₁	575	552	10.00
31	B₁	320	308	10.13
32	B₁	169	163	1.88
33	B₂	3224	3101	10.25
34	B₂	3169	3048	27.03
35	B₂	3142	3021	11.33
36	B₂	1652	1589	4.14
37	B₂	1546	1486	8.69
38	B₂	1489	1432	7.82
39	B₂	1431	1376	0.51
40	B₂	1339	1288	0.66
41	B₂	1319	1268	3.42
42	B₂	1241	1194	7.87
43	B₂	1189	1143	0.25
44	B₂	1065	1025	0.31
45	B₂	1031	992	12.95
46	B₂	749	720	0.28
47	B₂	498	479	1.70
48	B₂	334	321	0.82

Unscaled Zero Point Vibrational Energy (zpe) 32037.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 30806.8 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 B3PW91/cc-pVTZ

A	B	C
0.09592	0.04218	0.02930

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.490
C2	0.000	2.694
C3	1.260	-1.901
C4	-1.260	-1.901
C5	1.586	-0.549
C6	-1.586	-0.549
C7	0.745	0.551
C8	-0.745	0.551
C9	1.145	1.892
C10	-1.145	1.892
H11	0.000	-3.576
H12	0.000	3.776
H13	2.099	-2.588
H14	-2.099	-2.588
H15	2.649	-0.320
H16	-2.649	-0.320
H17	2.168	2.237
H18	-2.168	2.237

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1842	1.3905	1.3905	2.5065	2.5065	3.1307	3.1307	4.5286	4.5286	1.0859	6.2657	2.1010	2.1010	3.4240	3.4240	5.1999	5.1999
C2	5.1842		4.7648	4.7648	3.6107	3.6107	2.2693	2.2693	1.3979	1.3979	6.2701	1.0815	5.6840	5.6840	4.0131	4.0131	2.2160	2.2160
C3	1.3905	4.7648		2.5192	1.3907	3.1507	2.5052	3.1671	3.7945	4.4905	2.0956	5.8149	1.0845	3.4279	2.1045	4.2161	4.2361	5.3729
C4	1.3905	4.7648	2.5192		3.1507	1.3907	3.1671	2.5052	4.4905	3.7945	2.0956	5.8149	3.4279	1.0845	4.2161	2.1045	5.3729	4.2361
C5	2.5065	3.6107	1.3907	3.1507		3.1729	1.3849	2.5781	2.4807	3.6629	3.4171	4.6069	2.1022	4.2116	1.0869	4.2416	2.8458	4.6752
C6	2.5065	3.6107	3.1507	1.3907	3.1729		2.5781	1.3849	3.6629	2.4807	3.4171	4.6069	4.2116	2.1022	4.2416	1.0869	4.6752	2.8458
C7	3.1307	2.2693	2.5052	3.1671	1.3849	2.5781		1.4903	1.3992	2.3171	4.1933	3.3100	3.4183	4.2356	2.0936	3.5041	2.2060	3.3658
C8	3.1307	2.2693	3.1671	2.5052	2.5781	1.3849	1.4903		2.3171	1.3992	4.1933	3.3100	4.2356	3.4183	3.5041	2.0936	3.3658	2.2060
C9	4.5286	1.3979	3.7945	4.4905	2.4807	3.6629	1.3992	2.3171		2.2890	5.5860	2.2045	4.5804	5.5306	2.6752	4.3913	1.0801	3.3306
C10	4.5286	1.3979	4.4905	3.7945	3.6629	2.4807	2.3171	1.3992	2.2890		5.5860	2.2045	5.5306	4.5804	4.3913	2.6752	3.3306	1.0801
H11	1.0859	6.2701	2.0956	2.0956	3.4171	3.4171	4.1933	4.1933	5.5860	5.5860		7.3516	2.3195	2.3195	4.1970	4.1970	6.2035	6.2035
H12	6.2657	1.0815	5.8149	5.8149	4.6069	4.6069	3.3100	3.3100	2.2045	2.2045	7.3516		6.7011	6.7011	4.8781	4.8781	2.6590	2.6590
H13	2.1010	5.6840	1.0845	3.4279	2.1022	4.2116	3.4183	4.2356	4.5804	5.5306	2.3195	6.7011		4.1975	2.3336	5.2615	4.8251	6.4407
H14	2.1010	5.6840	3.4279	1.0845	4.2116	2.1022	4.2356	3.4183	5.5306	4.5804	2.3195	6.7011	4.1975		5.2615	2.3336	6.4407	4.8251
H15	3.4240	4.0131	2.1045	4.2161	1.0869	4.2416	2.0936	3.5041	2.6752	4.3913	4.1970	4.8781	2.3336	5.2615		5.2979	2.6016	5.4536
H16	3.4240	4.0131	4.2161	2.1045	4.2416	1.0869	3.5041	2.0936	4.3913	2.6752	4.1970	4.8781	5.2615	2.3336	5.2979		5.4536	2.6016
H17	5.1999	2.2160	4.2361	5.3729	2.8458	4.6752	2.2060	3.3658	1.0801	3.3306	6.2035	2.6590	4.8251	6.4407	2.6016	5.4536		4.3363
H18	5.1999	2.2160	5.3729	4.2361	4.6752	2.8458	3.3658	2.2060	3.3306	1.0801	6.2035	2.6590	6.4407	4.8251	5.4536	2.6016	4.3363

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.649	C1	C3	H13	115.632
C1	C4	C6	128.649	C1	C4	H14	115.632
C2	C9	C7	108.454	C2	C9	H17	126.350
C2	C10	C8	108.454	C2	C10	H18	126.350
C3	C1	C4	129.887	C3	C1	H11	115.056
C3	C5	C7	129.001	C3	C5	H15	115.752
C4	C1	H11	115.056	C4	C6	C8	129.001
C4	C6	H16	115.752	C5	C3	H13	115.719
C5	C7	C8	127.407	C5	C7	C9	126.009
C6	C4	H14	115.719	C6	C8	C7	127.407
C6	C8	C10	126.009	C7	C5	H15	115.247
C7	C8	C10	106.584	C7	C9	H17	125.196
C8	C6	H16	115.247	C8	C7	C9	106.584
C8	C10	H18	125.196	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 B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.077
2	C	-0.093
3	C	-0.130
4	C	-0.130
5	C	-0.082
6	C	-0.082
7	C	0.097
8	C	0.097
9	C	-0.220
10	C	-0.220
11	H	0.109
12	H	0.109
13	H	0.104
14	H	0.104
15	H	0.106
16	H	0.106
17	H	0.100
18	H	0.100

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	-1.023	1.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.426	0.000	0.000
y	0.000	-50.674	0.000
z	0.000	0.000	-51.487

Traceless
	x	y	z
x	-12.346	0.000	0.000
y	0.000	6.783	0.000
z	0.000	0.000	5.563

Polar
3z²-r²	11.126
x²-y²	-12.753
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	7.712	0.000	0.000
y	0.000	18.473	0.000
z	0.000	0.000	27.619

<r²> (average value of r²) Å²

<r²>	363.314
(<r²>)^1/2	19.061

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)