CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.477037
Energy at 298.15K	-385.485127
HF Energy	-385.013335
Nuclear repulsion energy	451.933967

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=FULL/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3249	3124	7.80
2	A₁	3222	3099	5.52
3	A₁	3200	3077	19.71
4	A₁	3173	3051	4.90
5	A₁	3161	3041	0.35
6	A₁	1640	1578	60.55
7	A₁	1575	1515	4.95
8	A₁	1478	1421	24.80
9	A₁	1421	1366	77.20
10	A₁	1295	1246	1.79
11	A₁	1238	1191	0.22
12	A₁	1075	1034	6.90
13	A₁	960	923	3.35
14	A₁	904	870	2.84
15	A₁	829	798	4.91
16	A₁	679	653	1.10
17	A₁	406	391	1.45
18	A₂	985	947	0.00
19	A₂	873	839	0.00
20	A₂	793	763	0.00
21	A₂	727	699	0.00
22	A₂	428	411	0.00
23	A₂	162	156	0.00
24	B₁	1002	964	0.01
25	B₁	969	932	5.01
26	B₁	912	877	0.14
27	B₁	777	747	120.40
28	B₁	736	708	1.02
29	B₁	608	585	0.78
30	B₁	570	548	10.62
31	B₁	323	311	11.87
32	B₁	171	164	2.15
33	B₂	3240	3116	9.69
34	B₂	3191	3069	26.56
35	B₂	3163	3042	11.97
36	B₂	1643	1580	4.14
37	B₂	1545	1486	8.04
38	B₂	1476	1419	6.05
39	B₂	1417	1363	0.05
40	B₂	1354	1302	0.31
41	B₂	1311	1261	4.00
42	B₂	1245	1197	9.91
43	B₂	1183	1138	0.07
44	B₂	1062	1021	0.32
45	B₂	1042	1002	12.58
46	B₂	751	723	0.15
47	B₂	495	476	1.73
48	B₂	334	321	0.94

Unscaled Zero Point Vibrational Energy (zpe) 31994.1 cm^-1
Scaled (by 0.9618) Zero Point Vibrational Energy (zpe) 30771.9 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=FULL/aug-cc-pVDZ

A	B	C
0.09426	0.04152	0.02883

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.510
C2	0.000	2.717
C3	1.271	-1.916
C4	-1.271	-1.916
C5	1.602	-0.553
C6	-1.602	-0.553
C7	0.750	0.554
C8	-0.750	0.554
C9	1.154	1.906
C10	-1.154	1.906
H11	0.000	-3.602
H12	0.000	3.806
H13	2.115	-2.608
H14	-2.115	-2.608
H15	2.671	-0.321
H16	-2.671	-0.321
H17	2.186	2.251
H18	-2.186	2.251

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2268	1.4029	1.4029	2.5291	2.5291	3.1539	3.1539	4.5642	4.5642	1.0926	6.3160	2.1170	2.1170	3.4529	3.4529	5.2385	5.2385
C2	5.2268		4.8042	4.8042	3.6411	3.6411	2.2896	2.2896	1.4105	1.4105	6.3194	1.0892	5.7298	5.7298	4.0452	4.0452	2.2348	2.2348
C3	1.4029	4.8042		2.5420	1.4028	3.1800	2.5241	3.1912	3.8239	4.5265	2.1117	5.8617	1.0914	3.4558	2.1219	4.2521	4.2662	5.4141
C4	1.4029	4.8042	2.5420		3.1800	1.4028	3.1912	2.5241	4.5265	3.8239	2.1117	5.8617	3.4558	1.0914	4.2521	2.1219	5.4141	4.2662
C5	2.5291	3.6411	1.4028	3.1800		3.2039	1.3965	2.5992	2.4993	3.6934	3.4448	4.6440	2.1185	4.2472	1.0936	4.2790	2.8639	4.7124
C6	2.5291	3.6411	3.1800	1.4028	3.2039		2.5992	1.3965	3.6934	2.4993	3.4448	4.6440	4.2472	2.1185	4.2790	1.0936	4.7124	2.8639
C7	3.1539	2.2896	2.5241	3.1912	1.3965	2.5992		1.4999	1.4115	2.3354	4.2232	3.3379	3.4439	4.2666	2.1107	3.5308	2.2231	3.3910
C8	3.1539	2.2896	3.1912	2.5241	2.5992	1.3965	1.4999		2.3354	1.4115	4.2232	3.3379	4.2666	3.4439	3.5308	2.1107	3.3910	2.2231
C9	4.5642	1.4105	3.8239	4.5265	2.4993	3.6934	1.4115	2.3354		2.3081	5.6280	2.2232	4.6154	5.5735	2.6947	4.4261	1.0877	3.3575
C10	4.5642	1.4105	4.5265	3.8239	3.6934	2.4993	2.3354	1.4115	2.3081		5.6280	2.2232	5.5735	4.6154	4.4261	2.6947	3.3575	1.0877
H11	1.0926	6.3194	2.1117	2.1117	3.4448	3.4448	4.2232	4.2232	5.6280	5.6280		7.4086	2.3368	2.3368	4.2307	4.2307	6.2481	6.2481
H12	6.3160	1.0892	5.8617	5.8617	4.6440	4.6440	3.3379	3.3379	2.2232	2.2232	7.4086		6.7541	6.7541	4.9162	4.9162	2.6825	2.6825
H13	2.1170	5.7298	1.0914	3.4558	2.1185	4.2472	3.4439	4.2666	4.6154	5.5735	2.3368	6.7541		4.2295	2.3536	5.3039	4.8598	6.4889
H14	2.1170	5.7298	3.4558	1.0914	4.2472	2.1185	4.2666	3.4439	5.5735	4.6154	2.3368	6.7541	4.2295		5.3039	2.3536	6.4889	4.8598
H15	3.4529	4.0452	2.1219	4.2521	1.0936	4.2790	2.1107	3.5308	2.6947	4.4261	4.2307	4.9162	2.3536	5.3039		5.3415	2.6176	5.4955
H16	3.4529	4.0452	4.2521	2.1219	4.2790	1.0936	3.5308	2.1107	4.4261	2.6947	4.2307	4.9162	5.3039	2.3536	5.3415		5.4955	2.6176
H17	5.2385	2.2348	4.2662	5.4141	2.8639	4.7124	2.2231	3.3910	1.0877	3.3575	6.2481	2.6825	4.8598	6.4889	2.6176	5.4955		4.3713
H18	5.2385	2.2348	5.4141	4.2662	4.7124	2.8639	3.3910	2.2231	3.3575	1.0877	6.2481	2.6825	6.4889	4.8598	5.4955	2.6176	4.3713

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	115.593
C1	C4	C6	128.686	C1	C4	H14	115.593
C2	C9	C7	108.458	C2	C9	H17	126.415
C2	C10	C8	108.458	C2	C10	H18	126.415
C3	C1	C4	129.918	C3	C1	H11	115.041
C3	C5	C7	128.758	C3	C5	H15	115.868
C4	C1	H11	115.041	C4	C6	C8	128.758
C4	C6	H16	115.868	C5	C3	H13	115.721
C5	C7	C8	127.597	C5	C7	C9	125.765
C6	C4	H14	115.721	C6	C8	C7	127.597
C6	C8	C10	125.765	C7	C5	H15	115.374
C7	C8	C10	106.638	C7	C9	H17	125.127
C8	C6	H16	115.374	C8	C7	C9	106.638
C8	C10	H18	125.127	C9	C2	C10	109.808
C9	C2	H12	125.096	C10	C2	H12	125.096

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B2PLYP=FULL/aug-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=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)