CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-384.684654
Energy at 298.15K	-384.692613
HF Energy	-383.320197
Nuclear repulsion energy	449.991842

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 MP2/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3251	3118	5.90
2	A₁	3224	3092	4.90
3	A₁	3203	3072	20.27
4	A₁	3175	3045	3.15
5	A₁	3161	3031	0.43
6	A₁	1644	1577	24.96
7	A₁	1565	1501	3.45
8	A₁	1468	1407	32.57
9	A₁	1410	1352	55.20
10	A₁	1287	1235	0.60
11	A₁	1229	1179	0.80
12	A₁	1068	1024	5.12
13	A₁	955	916	2.42
14	A₁	898	861	4.16
15	A₁	830	796	4.48
16	A₁	672	645	1.09
17	A₁	399	383	1.27
18	A₂	952	913	0.00
19	A₂	857	821	0.00
20	A₂	768	737	0.00
21	A₂	702	673	0.00
22	A₂	415	398	0.00
23	A₂	153	147	0.00
24	B₁	954	915	0.03
25	B₁	938	900	5.50
26	B₁	892	856	0.79
27	B₁	765	734	122.13
28	B₁	728	698	0.74
29	B₁	587	563	0.09
30	B₁	555	532	7.63
31	B₁	314	301	12.37
32	B₁	167	161	2.32
33	B₂	3242	3109	7.45
34	B₂	3195	3064	22.45
35	B₂	3162	3032	12.29
36	B₂	1814	1739	18.36
37	B₂	1631	1564	2.66
38	B₂	1498	1436	0.00
39	B₂	1453	1393	5.15
40	B₂	1391	1334	3.28
41	B₂	1298	1245	5.76
42	B₂	1260	1209	6.23
43	B₂	1178	1130	0.00
44	B₂	1091	1046	6.15
45	B₂	1048	1005	3.05
46	B₂	767	736	0.01
47	B₂	492	472	1.83
48	B₂	326	312	1.02

Unscaled Zero Point Vibrational Energy (zpe) 32014.1 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 30701.5 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 MP2/aug-cc-pVDZ

A	B	C
0.09328	0.04123	0.02859

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.521
C2	0.000	2.727
C3	1.276	-1.922
C4	-1.276	-1.922
C5	1.612	-0.553
C6	-1.612	-0.553
C7	0.754	0.555
C8	-0.754	0.555
C9	1.161	1.913
C10	-1.161	1.913
H11	0.000	-3.617
H12	0.000	3.820
H13	2.122	-2.617
H14	-2.122	-2.617
H15	2.685	-0.320
H16	-2.685	-0.320
H17	2.197	2.258
H18	-2.197	2.258

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2475	1.4091	1.4091	2.5433	2.5433	3.1673	3.1673	4.5831	4.5831	1.0966	6.3412	2.1245	2.1245	3.4716	3.4716	5.2598	5.2598
C2	5.2475		4.8206	4.8206	3.6546	3.6546	2.2986	2.2986	1.4175	1.4175	6.3441	1.0937	5.7502	5.7502	4.0608	4.0608	2.2462	2.2462
C3	1.4091	4.8206		2.5513	1.4094	3.1954	2.5317	3.2029	3.8367	4.5434	2.1216	5.8824	1.0957	3.4684	2.1337	4.2722	4.2807	5.4345
C4	1.4091	4.8206	2.5513		3.1954	1.4094	3.2029	2.5317	4.5434	3.8367	2.1216	5.8824	3.4684	1.0957	4.2722	2.1337	5.4345	4.2807
C5	2.5433	3.6546	1.4094	3.1954		3.2234	1.4015	2.6129	2.5071	3.7106	3.4621	4.6612	2.1264	4.2666	1.0982	4.3029	2.8719	4.7340
C6	2.5433	3.6546	3.1954	1.4094	3.2234		2.6129	1.4015	3.7106	2.5071	3.4621	4.6612	4.2666	2.1264	4.3029	1.0982	4.7340	2.8719
C7	3.1673	2.2986	2.5317	3.2029	1.4015	2.6129		1.5087	1.4171	2.3474	4.2404	3.3510	3.4552	4.2828	2.1196	3.5488	2.2318	3.4073
C8	3.1673	2.2986	3.2029	2.5317	2.6129	1.4015	1.5087		2.3474	1.4171	4.2404	3.3510	4.2828	3.4552	3.5488	2.1196	3.4073	2.2318
C9	4.5831	1.4175	3.8367	4.5434	2.5071	3.7106	1.4171	2.3474		2.3213	5.6508	2.2328	4.6314	5.5949	2.7034	4.4467	1.0922	3.3752
C10	4.5831	1.4175	4.5434	3.8367	3.7106	2.5071	2.3474	1.4171	2.3213		5.6508	2.2328	5.5949	4.6314	4.4467	2.7034	3.3752	1.0922
H11	1.0966	6.3441	2.1216	2.1216	3.4621	3.4621	4.2404	4.2404	5.6508	5.6508		7.4378	2.3461	2.3461	4.2522	4.2522	6.2730	6.2730
H12	6.3412	1.0937	5.8824	5.8824	4.6612	4.6612	3.3510	3.3510	2.2328	2.2328	7.4378		6.7787	6.7787	4.9346	4.9346	2.6955	2.6955
H13	2.1245	5.7502	1.0957	3.4684	2.1264	4.2666	3.4552	4.2828	4.6314	5.5949	2.3461	6.7787		4.2447	2.3654	5.3280	4.8764	6.5137
H14	2.1245	5.7502	3.4684	1.0957	4.2666	2.1264	4.2828	3.4552	5.5949	4.6314	2.3461	6.7787	4.2447		5.3280	2.3654	6.5137	4.8764
H15	3.4716	4.0608	2.1337	4.2722	1.0982	4.3029	2.1196	3.5488	2.7034	4.4467	4.2522	4.9346	2.3654	5.3280		5.3696	2.6240	5.5206
H16	3.4716	4.0608	4.2722	2.1337	4.3029	1.0982	3.5488	2.1196	4.4467	2.7034	4.2522	4.9346	5.3280	2.3654	5.3696		5.5206	2.6240
H17	5.2598	2.2462	4.2807	5.4345	2.8719	4.7340	2.2318	3.4073	1.0922	3.3752	6.2730	2.6955	4.8764	6.5137	2.6240	5.5206		4.3936
H18	5.2598	2.2462	5.4345	4.2807	4.7340	2.8719	3.4073	2.2318	3.3752	1.0922	6.2730	2.6955	6.5137	4.8764	5.5206	2.6240	4.3936

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.938	C1	C3	H13	115.460
C1	C4	C6	128.938	C1	C4	H14	115.460
C2	C9	C7	108.374	C2	C9	H17	126.526
C2	C10	C8	108.374	C2	C10	H18	126.526
C3	C1	C4	129.716	C3	C1	H11	115.142
C3	C5	C7	128.488	C3	C5	H15	116.067
C4	C1	H11	115.142	C4	C6	C8	128.488
C4	C6	H16	116.067	C5	C3	H13	115.602
C5	C7	C8	127.716	C5	C7	C9	125.622
C6	C4	H14	115.602	C6	C8	C7	127.716
C6	C8	C10	125.622	C7	C5	H15	115.444
C7	C8	C10	106.662	C7	C9	H17	125.100
C8	C6	H16	115.444	C8	C7	C9	106.662
C8	C10	H18	125.100	C9	C2	C10	109.928
C9	C2	H12	125.036	C10	C2	H12	125.036

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/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: MP2/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)