CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G*

	hartrees
Energy at 0K	-60.773742
Energy at 298.15K
HF Energy	-59.488642
Nuclear repulsion energy	222.177466

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3085	12.73
2	A₁	3213	3061	7.08
3	A₁	3197	3047	33.21
4	A₁	3170	3020	5.17
5	A₁	3155	3006	0.40
6	A₁	1634	1557	23.01
7	A₁	1577	1502	4.02
8	A₁	1483	1413	19.17
9	A₁	1434	1366	76.49
10	A₁	1295	1234	0.05
11	A₁	1243	1184	1.34
12	A₁	1078	1028	5.43
13	A₁	951	906	1.80
14	A₁	902	860	3.63
15	A₁	831	792	4.94
16	A₁	669	637	0.90
17	A₁	404	384	1.22
18	A₂	801	763	0.00
19	A₂	770	734	0.00
20	A₂	616	587	0.00
21	A₂	388	370	0.00
22	A₂	174	165	0.00
23	A₂	177i	168i	0.00
24	B₁	828	789	0.05
25	B₁	747	711	6.22
26	B₁	732	698	66.63
27	B₁	691	659	0.45
28	B₁	648	617	106.81
29	B₁	287	273	13.95
30	B₁	251	240	0.03
31	B₁	155	148	3.93
32	B₁	590i	562i	1.17
33	B₂	3229	3076	13.49
34	B₂	3190	3039	33.31
35	B₂	3156	3007	20.09
36	B₂	1719	1638	16.38
37	B₂	1624	1548	4.24
38	B₂	1498	1428	1.72
39	B₂	1473	1403	4.86
40	B₂	1414	1347	3.15
41	B₂	1320	1257	5.13
42	B₂	1272	1212	10.39
43	B₂	1195	1138	0.16
44	B₂	1092	1041	11.40
45	B₂	1055	1005	0.83
46	B₂	770	734	0.01
47	B₂	492	469	2.24
48	B₂	325	310	1.04

Unscaled Zero Point Vibrational Energy (zpe) 30308.5 cm^-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 28877.9 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 MP2/CEP-121G*

A	B	C
0.09344	0.04124	0.02861

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

Geometric Data calculated at MP2/CEP-121G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.522
C2	0.000	2.725
C3	1.275	-1.922
C4	-1.275	-1.922
C5	1.610	-0.553
C6	-1.610	-0.553
C7	0.755	0.557
C8	-0.755	0.557
C9	1.160	1.913
C10	-1.160	1.913
H11	0.000	-3.613
H12	0.000	3.813
H13	2.119	-2.612
H14	-2.119	-2.612
H15	2.679	-0.323
H16	-2.679	-0.323
H17	2.190	2.260
H18	-2.190	2.260

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2474	1.4095	1.4095	2.5440	2.5440	3.1701	3.1701	4.5841	4.5841	1.0911	6.3356	2.1213	2.1213	3.4661	3.4661	5.2600	5.2600
C2	5.2474		4.8190	4.8190	3.6518	3.6518	2.2961	2.2961	1.4162	1.4162	6.3385	1.0882	5.7424	5.7424	4.0574	4.0574	2.2389	2.2389
C3	1.4095	4.8190		2.5506	1.4098	3.1939	2.5327	3.2040	3.8365	4.5427	2.1183	5.8754	1.0901	3.4640	2.1279	4.2652	4.2810	5.4313
C4	1.4095	4.8190	2.5506		3.1939	1.4098	3.2040	2.5327	4.5427	3.8365	2.1183	5.8754	3.4640	1.0901	4.2652	2.1279	5.4313	4.2810
C5	2.5440	3.6518	1.4098	3.1939		3.2202	1.4007	2.6122	2.5060	3.7083	3.4585	4.6533	2.1213	4.2602	1.0930	4.2949	2.8718	4.7278
C6	2.5440	3.6518	3.1939	1.4098	3.2202		2.6122	1.4007	3.7083	2.5060	3.4585	4.6533	4.2602	2.1213	4.2949	1.0930	4.7278	2.8718
C7	3.1701	2.2961	2.5327	3.2040	1.4007	2.6122		1.5098	1.4153	2.3464	4.2378	3.3430	3.4498	4.2780	2.1151	3.5443	2.2274	3.4021
C8	3.1701	2.2961	3.2040	2.5327	2.6122	1.4007	1.5098		2.3464	1.4153	4.2378	3.3430	4.2780	3.4498	3.5443	2.1151	3.4021	2.2274
C9	4.5841	1.4162	3.8365	4.5427	2.5060	3.7083	1.4153	2.3464		2.3200	5.6465	2.2266	4.6251	5.5880	2.7022	4.4419	1.0871	3.3680
C10	4.5841	1.4162	4.5427	3.8365	3.7083	2.5060	2.3464	1.4153	2.3200		5.6465	2.2266	5.5880	4.6251	4.4419	2.7022	3.3680	1.0871
H11	1.0911	6.3385	2.1183	2.1183	3.4585	3.4585	4.2378	4.2378	5.6465	5.6465		7.4267	2.3441	2.3441	4.2432	4.2432	6.2685	6.2685
H12	6.3356	1.0882	5.8754	5.8754	4.6533	4.6533	3.3430	3.3430	2.2266	2.2266	7.4267		6.7657	6.7657	4.9274	4.9274	2.6849	2.6849
H13	2.1213	5.7424	1.0901	3.4640	2.1213	4.2602	3.4498	4.2780	4.6251	5.5880	2.3441	6.7657		4.2387	2.3567	5.3162	4.8725	6.5044
H14	2.1213	5.7424	3.4640	1.0901	4.2602	2.1213	4.2780	3.4498	5.5880	4.6251	2.3441	6.7657	4.2387		5.3162	2.3567	6.5044	4.8725
H15	3.4661	4.0574	2.1279	4.2652	1.0930	4.2949	2.1151	3.5443	2.7022	4.4419	4.2432	4.9274	2.3567	5.3162		5.3572	2.6284	5.5112
H16	3.4661	4.0574	4.2652	2.1279	4.2949	1.0930	3.5443	2.1151	4.4419	2.7022	4.2432	4.9274	5.3162	2.3567	5.3572		5.5112	2.6284
H17	5.2600	2.2389	4.2810	5.4313	2.8718	4.7278	2.2274	3.4021	1.0871	3.3680	6.2685	2.6849	4.8725	6.5044	2.6284	5.5112		4.3801
H18	5.2600	2.2389	5.4313	4.2810	4.7278	2.8718	3.4021	2.2274	3.3680	1.0871	6.2685	2.6849	6.5044	4.8725	5.5112	2.6284	4.3801

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.943	C1	C3	H13	115.538
C1	C4	C6	128.943	C1	C4	H14	115.538
C2	C9	C7	108.373	C2	C9	H17	126.357
C2	C10	C8	108.373	C2	C10	H18	126.357
C3	C1	C4	129.592	C3	C1	H11	115.204
C3	C5	C7	128.629	C3	C5	H15	115.893
C4	C1	H11	115.204	C4	C6	C8	128.629
C4	C6	H16	115.893	C5	C3	H13	115.519
C5	C7	C8	127.632	C5	C7	C9	125.735
C6	C4	H14	115.519	C6	C8	C7	127.632
C6	C8	C10	125.735	C7	C5	H15	115.478
C7	C8	C10	106.633	C7	C9	H17	125.270
C8	C6	H16	115.478	C8	C7	C9	106.633
C8	C10	H18	125.270	C9	C2	C10	109.988
C9	C2	H12	125.006	C10	C2	H12	125.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/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: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)