CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-59.491348
Energy at 298.15K
HF Energy	-59.491348
Nuclear repulsion energy	224.233694

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3394	3066	28.98
2	A₁	3367	3042	11.60
3	A₁	3359	3035	40.83
4	A₁	3335	3013	12.14
5	A₁	3321	3000	0.15
6	A₁	1746	1578	138.52
7	A₁	1695	1532	3.46
8	A₁	1598	1443	30.02
9	A₁	1538	1389	215.27
10	A₁	1379	1246	3.02
11	A₁	1322	1194	0.24
12	A₁	1151	1040	6.76
13	A₁	1010	912	2.92
14	A₁	967	874	5.11
15	A₁	879	794	11.98
16	A₁	715	646	0.79
17	A₁	433	391	2.74
18	A₂	1135	1025	0.00
19	A₂	979	885	0.00
20	A₂	889	804	0.00
21	A₂	797	720	0.00
22	A₂	472	427	0.00
23	A₂	183	165	0.00
24	B₁	1141	1031	0.04
25	B₁	1107	1000	7.85
26	B₁	1053	952	0.00
27	B₁	866	782	178.17
28	B₁	819	740	6.81
29	B₁	660	596	2.78
30	B₁	621	561	10.15
31	B₁	354	319	12.02
32	B₁	187	169	2.09
33	B₂	3383	3056	26.15
34	B₂	3350	3026	61.42
35	B₂	3327	3006	8.24
36	B₂	1757	1587	13.45
37	B₂	1619	1463	11.76
38	B₂	1591	1437	24.21
39	B₂	1520	1374	2.47
40	B₂	1406	1271	0.98
41	B₂	1385	1251	10.80
42	B₂	1304	1178	3.41
43	B₂	1217	1099	0.09
44	B₂	1128	1019	0.37
45	B₂	896	809	5.57
46	B₂	556	502	0.04
47	B₂	355	320	0.85
48	B₂	632i	571i	23.95

Unscaled Zero Point Vibrational Energy (zpe) 33316.9 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 30098.5 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 HF/CEP-121G*

A	B	C
0.09534	0.04191	0.02911

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.497
C2	0.000	2.702
C3	1.266	-1.908
C4	-1.266	-1.908
C5	1.592	-0.552
C6	-1.592	-0.552
C7	0.746	0.554
C8	-0.746	0.554
C9	1.148	1.899
C10	-1.148	1.899
H11	0.000	-3.576
H12	0.000	3.778
H13	2.100	-2.591
H14	-2.100	-2.591
H15	2.648	-0.326
H16	-2.648	-0.326
H17	2.166	2.244
H18	-2.166	2.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1997	1.3965	1.3965	2.5143	2.5143	3.1414	3.1414	4.5437	4.5437	1.0789	6.2758	2.1019	2.1019	3.4245	3.4245	5.2131	5.2131
C2	5.1997		4.7814	4.7814	3.6227	3.6227	2.2740	2.2740	1.4015	1.4015	6.2786	1.0761	5.6948	5.6948	4.0227	4.0227	2.2141	2.2141
C3	1.3965	4.7814		2.5324	1.3954	3.1643	2.5169	3.1800	3.8090	4.5083	2.0941	5.8260	1.0776	3.4346	2.1008	4.2219	4.2490	5.3876
C4	1.3965	4.7814	2.5324		3.1643	1.3954	3.1800	2.5169	4.5083	3.8090	2.0941	5.8260	3.4346	1.0776	4.2219	2.1008	5.3876	4.2490
C5	2.5143	3.6227	1.3954	3.1643		3.1849	1.3927	2.5866	2.4904	3.6765	3.4183	4.6136	2.1017	4.2181	1.0794	4.2464	2.8542	4.6845
C6	2.5143	3.6227	3.1643	1.3954	3.1849		2.5866	1.3927	3.6765	2.4904	3.4183	4.6136	4.2181	2.1017	4.2464	1.0794	4.6845	2.8542
C7	3.1414	2.2740	2.5169	3.1800	1.3927	2.5866		1.4917	1.4036	2.3229	4.1973	3.3094	3.4244	4.2416	2.0959	3.5061	2.2077	3.3670
C8	3.1414	2.2740	3.1800	2.5169	2.5866	1.3927	1.4917		2.3229	1.4036	4.1973	3.3094	4.2416	3.4244	3.5061	2.0959	3.3670	2.2077
C9	4.5437	1.4015	3.8090	4.5083	2.4904	3.6765	1.4036	2.3229		2.2966	5.5942	2.2026	4.5897	5.5417	2.6830	4.4002	1.0749	3.3325
C10	4.5437	1.4015	4.5083	3.8090	3.6765	2.4904	2.3229	1.4036	2.2966		5.5942	2.2026	5.5417	4.5897	4.4002	2.6830	3.3325	1.0749
H11	1.0789	6.2786	2.0941	2.0941	3.4183	3.4183	4.1973	4.1973	5.5942	5.5942		7.3547	2.3194	2.3194	4.1924	4.1924	6.2106	6.2106
H12	6.2758	1.0761	5.8260	5.8260	4.6136	4.6136	3.3094	3.3094	2.2026	2.2026	7.3547		6.7068	6.7068	4.8844	4.8844	2.6545	2.6545
H13	2.1019	5.6948	1.0776	3.4346	2.1017	4.2181	3.4244	4.2416	4.5897	5.5417	2.3194	6.7068		4.1996	2.3306	5.2605	4.8359	6.4483
H14	2.1019	5.6948	3.4346	1.0776	4.2181	2.1017	4.2416	3.4244	5.5417	4.5897	2.3194	6.7068	4.1996		5.2605	2.3306	6.4483	4.8359
H15	3.4245	4.0227	2.1008	4.2219	1.0794	4.2464	2.0959	3.5061	2.6830	4.4002	4.1924	4.8844	2.3306	5.2605		5.2959	2.6150	5.4573
H16	3.4245	4.0227	4.2219	2.1008	4.2464	1.0794	3.5061	2.0959	4.4002	2.6830	4.1924	4.8844	5.2605	2.3306	5.2959		5.4573	2.6150
H17	5.2131	2.2141	4.2490	5.3876	2.8542	4.6845	2.2077	3.3670	1.0749	3.3325	6.2106	2.6545	4.8359	6.4483	2.6150	5.4573		4.3325
H18	5.2131	2.2141	5.3876	4.2490	4.6845	2.8542	3.3670	2.2077	3.3325	1.0749	6.2106	2.6545	6.4483	4.8359	5.4573	2.6150	4.3325

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.470	C1	C3	H13	115.728
C1	C4	C6	128.470	C1	C4	H14	115.728
C2	C9	C7	108.318	C2	C9	H17	126.273
C2	C10	C8	108.318	C2	C10	H18	126.273
C3	C1	C4	130.102	C3	C1	H11	114.949
C3	C5	C7	129.041	C3	C5	H15	115.590
C4	C1	H11	114.949	C4	C6	C8	129.041
C4	C6	H16	115.590	C5	C3	H13	115.803
C5	C7	C8	127.438	C5	C7	C9	125.898
C6	C4	H14	115.803	C6	C8	C7	127.438
C6	C8	C10	125.898	C7	C5	H15	115.369
C7	C8	C10	106.664	C7	C9	H17	125.409
C8	C6	H16	115.369	C8	C7	C9	106.664
C8	C10	H18	125.409	C9	C2	C10	110.037
C9	C2	H12	124.982	C10	C2	H12	124.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.119
2	C	-0.238
3	C	-0.323
4	C	-0.323
5	C	-0.324
6	C	-0.324
7	C	0.268
8	C	0.268
9	C	-0.420
10	C	-0.420
11	H	0.225
12	H	0.245
13	H	0.225
14	H	0.225
15	H	0.259
16	H	0.259
17	H	0.258
18	H	0.258

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	-1.551	1.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.955	0.000	0.000
y	0.000	-50.313	0.000
z	0.000	0.000	-51.875

Traceless
	x	y	z
x	-14.861	0.000	0.000
y	0.000	8.602	0.000
z	0.000	0.000	6.259

Polar
3z²-r²	12.518
x²-y²	-15.642
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	7.298	0.000	0.000
y	0.000	17.697	0.000
z	0.000	0.000	26.858

<r²> (average value of r²) Å²

<r²>	283.154
(<r²>)^1/2	16.827

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HF/CEP-121G*

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: HF/CEP-121G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)