CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-384.917341
Energy at 298.15K	-384.925485
HF Energy	-383.318728
Nuclear repulsion energy	455.618250

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=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3289	3092	2.53
2	A₁	3261	3065	4.87
3	A₁	3236	3042	12.43
4	A₁	3208	3015	3.01
5	A₁	3192	3000	0.32
6	A₁	1666	1566	26.13
7	A₁	1592	1496	6.85
8	A₁	1497	1407	24.15
9	A₁	1442	1356	54.54
10	A₁	1316	1237	0.41
11	A₁	1252	1177	0.84
12	A₁	1091	1025	4.79
13	A₁	969	910	0.84
14	A₁	920	864	3.17
15	A₁	843	792	3.48
16	A₁	683	642	0.79
17	A₁	408	383	1.01
18	A₂	991	932	0.00
19	A₂	888	835	0.00
20	A₂	787	740	0.00
21	A₂	717	674	0.00
22	A₂	437	411	0.00
23	A₂	163	154	0.00
24	B₁	1003	943	0.16
25	B₁	974	915	5.14
26	B₁	932	876	0.55
27	B₁	793	746	89.44
28	B₁	756	711	3.40
29	B₁	625	587	0.79
30	B₁	577	542	3.47
31	B₁	318	299	7.16
32	B₁	173	162	1.59
33	B₂	3281	3084	4.09
34	B₂	3229	3035	14.56
35	B₂	3193	3001	10.48
36	B₂	1810	1702	20.81
37	B₂	1651	1552	2.75
38	B₂	1519	1428	0.93
39	B₂	1489	1399	3.86
40	B₂	1426	1340	5.10
41	B₂	1327	1247	6.29
42	B₂	1286	1208	7.37
43	B₂	1207	1134	0.07
44	B₂	1113	1046	8.60
45	B₂	1065	1001	0.54
46	B₂	782	735	0.00
47	B₂	500	470	1.52
48	B₂	330	310	0.78

Unscaled Zero Point Vibrational Energy (zpe) 32601.2 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 30641.9 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=FULL/6-31G(2df,p)

A	B	C
0.09576	0.04223	0.02931

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

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

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.491
C2	0.000	2.693
C3	1.259	-1.899
C4	-1.259	-1.899
C5	1.588	-0.547
C6	-1.588	-0.547
C7	0.747	0.551
C8	-0.747	0.551
C9	1.147	1.890
C10	-1.147	1.890
H11	0.000	-3.576
H12	0.000	3.774
H13	2.098	-2.585
H14	-2.098	-2.585
H15	2.651	-0.318
H16	-2.651	-0.318
H17	2.171	2.232
H18	-2.171	2.232

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1837	1.3909	1.3909	2.5099	2.5099	3.1317	3.1317	4.5285	4.5285	1.0853	6.2651	2.1000	2.1000	3.4277	3.4277	5.1975	5.1975
C2	5.1837		4.7614	4.7614	3.6087	3.6087	2.2688	2.2688	1.3997	1.3997	6.2690	1.0814	5.6800	5.6800	4.0117	4.0117	2.2193	2.2193
C3	1.3909	4.7614		2.5175	1.3912	3.1516	2.5025	3.1659	3.7908	4.4882	2.0969	5.8114	1.0841	3.4261	2.1067	4.2174	4.2302	5.3689
C4	1.3909	4.7614	2.5175		3.1516	1.3912	3.1659	2.5025	4.4882	3.7908	2.0969	5.8114	3.4261	1.0841	4.2174	2.1067	5.3689	4.2302
C5	2.5099	3.6087	1.3912	3.1516		3.1766	1.3834	2.5804	2.4773	3.6635	3.4199	4.6044	2.1008	4.2121	1.0872	4.2456	2.8395	4.6749
C6	2.5099	3.6087	3.1516	1.3912	3.1766		2.5804	1.3834	3.6635	2.4773	3.4199	4.6044	4.2121	2.1008	4.2456	1.0872	4.6749	2.8395
C7	3.1317	2.2688	2.5025	3.1659	1.3834	2.5804		1.4936	1.3980	2.3194	4.1937	3.3092	3.4147	4.2340	2.0930	3.5071	2.2032	3.3674
C8	3.1317	2.2688	3.1659	2.5025	2.5804	1.3834	1.4936		2.3194	1.3980	4.1937	3.3092	4.2340	3.4147	3.5071	2.0930	3.3674	2.2032
C9	4.5285	1.3997	3.7908	4.4882	2.4773	3.6635	1.3980	2.3194		2.2932	5.5852	2.2057	4.5756	5.5279	2.6720	4.3930	1.0797	3.3350
C10	4.5285	1.3997	4.4882	3.7908	3.6635	2.4773	2.3194	1.3980	2.2932		5.5852	2.2057	5.5279	4.5756	4.3930	2.6720	3.3350	1.0797
H11	1.0853	6.2690	2.0969	2.0969	3.4199	3.4199	4.1937	4.1937	5.5852	5.5852		7.3505	2.3200	2.3200	4.2004	4.2004	6.2003	6.2003
H12	6.2651	1.0814	5.8114	5.8114	4.6044	4.6044	3.3092	3.3092	2.2057	2.2057	7.3505		6.6969	6.6969	4.8760	4.8760	2.6632	2.6632
H13	2.1000	5.6800	1.0841	3.4261	2.1008	4.2121	3.4147	4.2340	4.5756	5.5279	2.3200	6.6969		4.1957	2.3340	5.2625	4.8177	6.4364
H14	2.1000	5.6800	3.4261	1.0841	4.2121	2.1008	4.2340	3.4147	5.5279	4.5756	2.3200	6.6969	4.1957		5.2625	2.3340	6.4364	4.8177
H15	3.4277	4.0117	2.1067	4.2174	1.0872	4.2456	2.0930	3.5071	2.6720	4.3930	4.2004	4.8760	2.3340	5.2625		5.3021	2.5945	5.4545
H16	3.4277	4.0117	4.2174	2.1067	4.2456	1.0872	3.5071	2.0930	4.3930	2.6720	4.2004	4.8760	5.2625	2.3340	5.3021		5.4545	2.5945
H17	5.1975	2.2193	4.2302	5.3689	2.8395	4.6749	2.2032	3.3674	1.0797	3.3350	6.2003	2.6632	4.8177	6.4364	2.5945	5.4545		4.3417
H18	5.1975	2.2193	5.3689	4.2302	4.6749	2.8395	3.3674	2.2032	3.3350	1.0797	6.2003	2.6632	6.4364	4.8177	5.4545	2.5945	4.3417

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.882	C1	C3	H13	115.534
C1	C4	C6	128.882	C1	C4	H14	115.534
C2	C9	C7	108.380	C2	C9	H17	126.562
C2	C10	C8	108.380	C2	C10	H18	126.562
C3	C1	C4	129.643	C3	C1	H11	115.179
C3	C5	C7	128.830	C3	C5	H15	115.885
C4	C1	H11	115.179	C4	C6	C8	128.830
C4	C6	H16	115.885	C5	C3	H13	115.584
C5	C7	C8	127.467	C5	C7	C9	125.916
C6	C4	H14	115.584	C6	C8	C7	127.467
C6	C8	C10	125.916	C7	C5	H15	115.285
C7	C8	C10	106.617	C7	C9	H17	125.058
C8	C6	H16	115.285	C8	C7	C9	106.617
C8	C10	H18	125.058	C9	C2	C10	110.005
C9	C2	H12	124.998	C10	C2	H12	124.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (Azulene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)