CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-385.438686
Energy at 298.15K	-385.446754
HF Energy	-384.999150
Nuclear repulsion energy	451.978698

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3116	9.26
2	A₁	3226	3090	6.69
3	A₁	3204	3068	22.27
4	A₁	3175	3041	6.21
5	A₁	3164	3030	0.24
6	A₁	1653	1583	53.95
7	A₁	1585	1518	6.53
8	A₁	1490	1427	29.04
9	A₁	1428	1367	66.49
10	A₁	1305	1250	0.10
11	A₁	1240	1187	0.19
12	A₁	1076	1031	6.61
13	A₁	965	924	1.90
14	A₁	910	872	2.30
15	A₁	832	797	4.34
16	A₁	682	653	0.92
17	A₁	409	392	1.22
18	A₂	985	943	0.00
19	A₂	871	835	0.00
20	A₂	790	757	0.00
21	A₂	712	682	0.00
22	A₂	426	408	0.00
23	A₂	163	156	0.00
24	B₁	997	955	0.03
25	B₁	972	931	3.56
26	B₁	929	890	0.18
27	B₁	782	749	87.27
28	B₁	743	712	3.48
29	B₁	600	574	0.63
30	B₁	565	541	6.52
31	B₁	318	304	8.25
32	B₁	170	163	1.41
33	B₂	3244	3107	11.16
34	B₂	3195	3060	29.16
35	B₂	3166	3032	13.06
36	B₂	1655	1585	2.50
37	B₂	1558	1493	9.52
38	B₂	1486	1423	5.74
39	B₂	1430	1369	0.56
40	B₂	1354	1297	0.19
41	B₂	1314	1259	5.01
42	B₂	1245	1192	9.50
43	B₂	1188	1138	0.19
44	B₂	1064	1019	1.05
45	B₂	1040	996	12.76
46	B₂	755	723	0.29
47	B₂	497	476	1.78
48	B₂	334	320	0.72

Unscaled Zero Point Vibrational Energy (zpe) 32072.5 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 30715.9 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 B2PLYP/cc-pVDZ

A	B	C
0.09434	0.04152	0.02883

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.510
C2	0.000	2.716
C3	1.270	-1.916
C4	-1.270	-1.916
C5	1.600	-0.553
C6	-1.600	-0.553
C7	0.751	0.555
C8	-0.751	0.555
C9	1.154	1.906
C10	-1.154	1.906
H11	0.000	-3.605
H12	0.000	3.807
H13	2.116	-2.608
H14	-2.116	-2.608
H15	2.671	-0.321
H16	-2.671	-0.321
H17	2.187	2.252
H18	-2.187	2.252

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2262	1.4023	1.4023	2.5281	2.5281	3.1557	3.1557	4.5646	4.5646	1.0947	6.3171	2.1184	2.1184	3.4534	3.4534	5.2401	5.2401
C2	5.2262		4.8030	4.8030	3.6398	3.6398	2.2878	2.2878	1.4095	1.4095	6.3209	1.0909	5.7297	5.7297	4.0449	4.0449	2.2354	2.2354
C3	1.4023	4.8030		2.5404	1.4023	3.1776	2.5249	3.1920	3.8240	4.5259	2.1132	5.8621	1.0933	3.4564	2.1226	4.2517	4.2674	5.4148
C4	1.4023	4.8030	2.5404		3.1776	1.4023	3.1920	2.5249	4.5259	3.8240	2.1132	5.8621	3.4564	1.0933	4.2517	2.1226	5.4148	4.2674
C5	2.5281	3.6398	1.4023	3.1776		3.2005	1.3963	2.5989	2.4995	3.6921	3.4459	4.6444	2.1193	4.2470	1.0956	4.2777	2.8656	4.7126
C6	2.5281	3.6398	3.1776	1.4023	3.2005		2.5989	1.3963	3.6921	2.4995	3.4459	4.6444	4.2470	2.1193	4.2777	1.0956	4.7126	2.8656
C7	3.1557	2.2878	2.5249	3.1920	1.3963	2.5989		1.5012	1.4101	2.3349	4.2269	3.3375	3.4456	4.2692	2.1110	3.5322	2.2230	3.3922
C8	3.1557	2.2878	3.1920	2.5249	2.5989	1.3963	1.5012		2.3349	1.4101	4.2269	3.3375	4.2692	3.4456	3.5322	2.1110	3.3922	2.2230
C9	4.5646	1.4095	3.8240	4.5259	2.4995	3.6921	1.4101	2.3349		2.3071	5.6305	2.2234	4.6163	5.5744	2.6954	4.4261	1.0894	3.3580
C10	4.5646	1.4095	4.5259	3.8240	3.6921	2.4995	2.3349	1.4101	2.3071		5.6305	2.2234	5.5744	4.6163	4.4261	2.6954	3.3580	1.0894
H11	1.0947	6.3209	2.1132	2.1132	3.4459	3.4459	4.2269	4.2269	5.6305	5.6305		7.4118	2.3389	2.3389	4.2327	4.2327	6.2516	6.2516
H12	6.3171	1.0909	5.8621	5.8621	4.6444	4.6444	3.3375	3.3375	2.2234	2.2234	7.4118		6.7555	6.7555	4.9171	4.9171	2.6832	2.6832
H13	2.1184	5.7297	1.0933	3.4564	2.1193	4.2470	3.4456	4.2692	4.6163	5.5744	2.3389	6.7555		4.2323	2.3536	5.3056	4.8609	6.4914
H14	2.1184	5.7297	3.4564	1.0933	4.2470	2.1193	4.2692	3.4456	5.5744	4.6163	2.3389	6.7555	4.2323		5.3056	2.3536	6.4914	4.8609
H15	3.4534	4.0449	2.1226	4.2517	1.0956	4.2777	2.1110	3.5322	2.6954	4.4261	4.2327	4.9171	2.3536	5.3056		5.3422	2.6184	5.4972
H16	3.4534	4.0449	4.2517	2.1226	4.2777	1.0956	3.5322	2.1110	4.4261	2.6954	4.2327	4.9171	5.3056	2.3536	5.3422		5.4972	2.6184
H17	5.2401	2.2354	4.2674	5.4148	2.8656	4.7126	2.2230	3.3922	1.0894	3.3580	6.2516	2.6832	4.8609	6.4914	2.6184	5.4972		4.3733
H18	5.2401	2.2354	5.4148	4.2674	4.7126	2.8656	3.3922	2.2230	3.3580	1.0894	6.2516	2.6832	6.4914	4.8609	5.4972	2.6184	4.3733

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.686	C1	C3	H13	115.620
C1	C4	C6	128.686	C1	C4	H14	115.620
C2	C9	C7	108.465	C2	C9	H17	126.431
C2	C10	C8	108.465	C2	C10	H18	126.431
C3	C1	C4	129.858	C3	C1	H11	115.071
C3	C5	C7	128.902	C3	C5	H15	115.823
C4	C1	H11	115.071	C4	C6	C8	128.902
C4	C6	H16	115.823	C5	C3	H13	115.694
C5	C7	C8	127.483	C5	C7	C9	125.912
C6	C4	H14	115.694	C6	C8	C7	127.483
C6	C8	C10	125.912	C7	C5	H15	115.275
C7	C8	C10	106.605	C7	C9	H17	125.104
C8	C6	H16	115.275	C8	C7	C9	106.605
C8	C10	H18	125.104	C9	C2	C10	109.860
C9	C2	H12	125.070	C10	C2	H12	125.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	0.026
3	C	0.013
4	C	0.013
5	C	0.043
6	C	0.043
7	C	-0.023
8	C	-0.023
9	C	-0.006
10	C	-0.006
11	H	0.003
12	H	-0.016
13	H	-0.002
14	H	-0.002
15	H	-0.011
16	H	-0.011
17	H	-0.031
18	H	-0.031

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	-1.015	1.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.779	0.000	0.000
y	0.000	-51.721	0.000
z	0.000	0.000	-52.393

Traceless
	x	y	z
x	-11.722	0.000	0.000
y	0.000	6.365	0.000
z	0.000	0.000	5.357

Polar
3z²-r²	10.715
x²-y²	-12.058
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	5.573	0.000	0.000
y	0.000	18.051	0.000
z	0.000	0.000	27.149

<r²> (average value of r²) Å²

<r²>	369.097
(<r²>)^1/2	19.212

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP/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: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)