CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-384.836420
Energy at 298.15K	-384.844470
HF Energy	-383.317786
Nuclear repulsion energy	454.243354

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	3097	2.54
2	A₁	3251	3070	4.97
3	A₁	3226	3047	12.71
4	A₁	3198	3020	2.99
5	A₁	3182	3006	0.33
6	A₁	1653	1561	24.78
7	A₁	1583	1496	6.55
8	A₁	1490	1407	21.20
9	A₁	1432	1353	56.94
10	A₁	1309	1237	0.28
11	A₁	1246	1177	0.92
12	A₁	1085	1025	4.58
13	A₁	964	910	0.82
14	A₁	913	862	3.14
15	A₁	837	791	3.63
16	A₁	679	641	0.85
17	A₁	405	383	1.02
18	A₂	984	929	0.00
19	A₂	883	834	0.00
20	A₂	780	737	0.00
21	A₂	708	669	0.00
22	A₂	426	402	0.00
23	A₂	159	150	0.00
24	B₁	993	938	0.12
25	B₁	968	914	5.03
26	B₁	921	870	0.74
27	B₁	787	743	90.54
28	B₁	751	710	3.33
29	B₁	600	567	0.34
30	B₁	562	531	3.19
31	B₁	312	294	7.19
32	B₁	169	160	1.52
33	B₂	3271	3089	4.11
34	B₂	3219	3040	14.72
35	B₂	3183	3006	10.46
36	B₂	1805	1705	21.46
37	B₂	1641	1550	2.55
38	B₂	1511	1427	1.18
39	B₂	1483	1401	3.74
40	B₂	1421	1342	4.61
41	B₂	1321	1248	6.05
42	B₂	1280	1209	7.50
43	B₂	1202	1135	0.09
44	B₂	1108	1046	8.64
45	B₂	1060	1001	0.52
46	B₂	777	734	0.00
47	B₂	497	470	1.52
48	B₂	327	309	0.78

Unscaled Zero Point Vibrational Energy (zpe) 32418.1 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 30618.9 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 MP2/6-31G(2df,p)

A	B	C
0.09512	0.04198	0.02913

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.498
C2	0.000	2.701
C3	1.263	-1.905
C4	-1.263	-1.905
C5	1.594	-0.549
C6	-1.594	-0.549
C7	0.750	0.552
C8	-0.750	0.552
C9	1.150	1.896
C10	-1.150	1.896
H11	0.000	-3.585
H12	0.000	3.784
H13	2.103	-2.593
H14	-2.103	-2.593
H15	2.659	-0.320
H16	-2.659	-0.320
H17	2.176	2.239
H18	-2.176	2.239

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1986	1.3953	1.3953	2.5179	2.5179	3.1410	3.1410	4.5420	4.5420	1.0871	6.2818	2.1051	2.1051	3.4372	3.4372	5.2128	5.2128
C2	5.1986		4.7754	4.7754	3.6198	3.6198	2.2755	2.2755	1.4037	1.4037	6.2857	1.0831	5.6959	5.6959	4.0240	4.0240	2.2240	2.2240
C3	1.3953	4.7754		2.5258	1.3956	3.1625	2.5100	3.1762	3.8024	4.5021	2.1020	5.8270	1.0859	3.4355	2.1121	4.2300	4.2432	5.3848
C4	1.3953	4.7754	2.5258		3.1625	1.3956	3.1762	2.5100	4.5021	3.8024	2.1020	5.8270	3.4355	1.0859	4.2300	2.1121	5.3848	4.2432
C5	2.5179	3.6198	1.3956	3.1625		3.1886	1.3878	2.5900	2.4851	3.6757	3.4291	4.6169	2.1061	4.2245	1.0890	4.2594	2.8482	4.6890
C6	2.5179	3.6198	3.1625	1.3956	3.1886		2.5900	1.3878	3.6757	2.4851	3.4291	4.6169	4.2245	2.1061	4.2594	1.0890	4.6890	2.8482
C7	3.1410	2.2755	2.5100	3.1762	1.3878	2.5900		1.4998	1.4021	2.3272	4.2047	3.3174	3.4238	4.2462	2.0987	3.5185	2.2087	3.3770
C8	3.1410	2.2755	3.1762	2.5100	2.5900	1.3878	1.4998		2.3272	1.4021	4.2047	3.3174	4.2462	3.4238	3.5185	2.0987	3.3770	2.2087
C9	4.5420	1.4037	3.8024	4.5021	2.4851	3.6757	1.4021	2.3272		2.3003	5.6004	2.2106	4.5889	5.5437	2.6806	4.4066	1.0814	3.3434
C10	4.5420	1.4037	4.5021	3.8024	3.6757	2.4851	2.3272	1.4021	2.3003		5.6004	2.2106	5.5437	4.5889	4.4066	2.6806	3.3434	1.0814
H11	1.0871	6.2857	2.1020	2.1020	3.4291	3.4291	4.2047	4.2047	5.6004	5.6004		7.3688	2.3252	2.3252	4.2109	4.2109	6.2173	6.2173
H12	6.2818	1.0831	5.8270	5.8270	4.6169	4.6169	3.3174	3.3174	2.2106	2.2106	7.3688		6.7145	6.7145	4.8897	4.8897	2.6682	2.6682
H13	2.1051	5.6959	1.0859	3.4355	2.1061	4.2245	3.4238	4.2462	4.5889	5.5437	2.3252	6.7145		4.2059	2.3401	5.2765	4.8326	6.4540
H14	2.1051	5.6959	3.4355	1.0859	4.2245	2.1061	4.2462	3.4238	5.5437	4.5889	2.3252	6.7145	4.2059		5.2765	2.3401	6.4540	4.8326
H15	3.4372	4.0240	2.1121	4.2300	1.0890	4.2594	2.0987	3.5185	2.6806	4.4066	4.2109	4.8897	2.3401	5.2765		5.3177	2.6041	5.4700
H16	3.4372	4.0240	4.2300	2.1121	4.2594	1.0890	3.5185	2.0987	4.4066	2.6806	4.2109	4.8897	5.2765	2.3401	5.3177		5.4700	2.6041
H17	5.2128	2.2240	4.2432	5.3848	2.8482	4.6890	2.2087	3.3770	1.0814	3.3434	6.2173	2.6682	4.8326	6.4540	2.6041	5.4700		4.3513
H18	5.2128	2.2240	5.3848	4.2432	4.6890	2.8482	3.3770	2.2087	3.3434	1.0814	6.2173	2.6682	6.4540	4.8326	5.4700	2.6041	4.3513

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.897	C1	C3	H13	115.516
C1	C4	C6	128.897	C1	C4	H14	115.516
C2	C9	C7	108.390	C2	C9	H17	126.521
C2	C10	C8	108.390	C2	C10	H18	126.521
C3	C1	C4	129.679	C3	C1	H11	115.161
C3	C5	C7	128.784	C3	C5	H15	115.893
C4	C1	H11	115.161	C4	C6	C8	128.784
C4	C6	H16	115.893	C5	C3	H13	115.586
C5	C7	C8	127.479	C5	C7	C9	125.934
C6	C4	H14	115.586	C6	C8	C7	127.479
C6	C8	C10	125.934	C7	C5	H15	115.322
C7	C8	C10	106.588	C7	C9	H17	125.090
C8	C6	H16	115.322	C8	C7	C9	106.588
C8	C10	H18	125.090	C9	C2	C10	110.045
C9	C2	H12	124.977	C10	C2	H12	124.977

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)