CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-385.656866
Energy at 298.15K	-385.664901
HF Energy	-385.656866
Nuclear repulsion energy	454.563651

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3270	3097	5.63
2	A₁	3239	3067	8.32
3	A₁	3213	3042	13.64
4	A₁	3189	3020	7.79
5	A₁	3179	3010	1.52
6	A₁	1697	1607	74.65
7	A₁	1623	1537	6.35
8	A₁	1523	1442	44.91
9	A₁	1460	1383	84.31
10	A₁	1331	1260	0.01
11	A₁	1259	1192	0.24
12	A₁	1097	1039	5.80
13	A₁	987	934	0.67
14	A₁	908	859	2.69
15	A₁	835	790	6.98
16	A₁	694	658	0.75
17	A₁	404	383	1.36
18	A₂	1019	965	0.00
19	A₂	897	849	0.00
20	A₂	818	775	0.00
21	A₂	730	692	0.00
22	A₂	432	410	0.00
23	A₂	161	153	0.00
24	B₁	1030	976	0.11
25	B₁	999	947	6.35
26	B₁	961	910	0.03
27	B₁	801	758	100.29
28	B₁	753	714	7.01
29	B₁	617	584	1.56
30	B₁	580	549	6.77
31	B₁	318	302	7.75
32	B₁	169	160	1.39
33	B₂	3264	3091	8.39
34	B₂	3206	3036	28.10
35	B₂	3186	3017	7.43
36	B₂	1695	1605	4.47
37	B₂	1577	1493	10.52
38	B₂	1513	1433	8.89
39	B₂	1449	1372	0.83
40	B₂	1339	1268	5.48
41	B₂	1325	1255	0.00
42	B₂	1238	1172	3.89
43	B₂	1190	1127	0.31
44	B₂	1078	1021	0.15
45	B₂	972	920	18.12
46	B₂	705	668	3.09
47	B₂	487	461	3.25
48	B₂	327	310	0.66

Unscaled Zero Point Vibrational Energy (zpe) 32371.4 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 30655.7 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 M06-2X/6-31G*

A	B	C
0.09535	0.04201	0.02916

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.494
C2	0.000	2.699
C3	1.264	-1.905
C4	-1.264	-1.905
C5	1.591	-0.550
C6	-1.591	-0.550
C7	0.747	0.553
C8	-0.747	0.553
C9	1.148	1.896
C10	-1.148	1.896
H11	0.000	-3.583
H12	0.000	3.783
H13	2.105	-2.594
H14	-2.105	-2.594
H15	2.656	-0.319
H16	-2.656	-0.319
H17	2.175	2.239
H18	-2.175	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		5.1932	1.3945	1.3945	2.5124	2.5124	3.1376	3.1376	4.5377	4.5377	1.0883	6.2774	2.1070	2.1070	3.4334	3.4334	5.2094	5.2094
C2	5.1932		4.7742	4.7742	3.6178	3.6178	2.2721	2.2721	1.4009	1.4009	6.2815	1.0842	5.6954	5.6954	4.0201	4.0201	2.2228	2.2228
C3	1.3945	4.7742		2.5278	1.3939	3.1603	2.5118	3.1757	3.8025	4.5014	2.1005	5.8268	1.0866	3.4381	2.1106	4.2288	4.2433	5.3852
C4	1.3945	4.7742	2.5278		3.1603	1.3939	3.1757	2.5118	4.5014	3.8025	2.1005	5.8268	3.4381	1.0866	4.2288	2.1106	5.3852	4.2433
C5	2.5124	3.6178	1.3939	3.1603		3.1826	1.3893	2.5854	2.4858	3.6723	3.4247	4.6162	2.1068	4.2232	1.0896	4.2537	2.8499	4.6866
C6	2.5124	3.6178	3.1603	1.3939	3.1826		2.5854	1.3893	3.6723	2.4858	3.4247	4.6162	4.2232	2.1068	4.2537	1.0896	4.6866	2.8499
C7	3.1376	2.2721	2.5118	3.1757	1.3893	2.5854		1.4938	1.4013	2.3223	4.2026	3.3152	3.4269	4.2464	2.0988	3.5129	2.2096	3.3734
C8	3.1376	2.2721	3.1757	2.5118	2.5854	1.3893	1.4938		2.3223	1.4013	4.2026	3.3152	4.2464	3.4269	3.5129	2.0988	3.3734	2.2096
C9	4.5377	1.4009	3.8025	4.5014	2.4858	3.6723	1.4013	2.3223		2.2957	5.5974	2.2089	4.5900	5.5436	2.6794	4.4016	1.0829	3.3403
C10	4.5377	1.4009	4.5014	3.8025	3.6723	2.4858	2.3223	1.4013	2.2957		5.5974	2.2089	5.5436	4.5900	4.4016	2.6794	3.3403	1.0829
H11	1.0883	6.2815	2.1005	2.1005	3.4247	3.4247	4.2026	4.2026	5.5974	5.5974		7.3657	2.3255	2.3255	4.2081	4.2081	6.2150	6.2150
H12	6.2774	1.0842	5.8268	5.8268	4.6162	4.6162	3.3152	3.3152	2.2089	2.2089	7.3657		6.7148	6.7148	4.8867	4.8867	2.6669	2.6669
H13	2.1070	5.6954	1.0866	3.4381	2.1068	4.2232	3.4269	4.2464	4.5900	5.5436	2.3255	6.7148		4.2093	2.3406	5.2762	4.8333	6.4552
H14	2.1070	5.6954	3.4381	1.0866	4.2232	2.1068	4.2464	3.4269	5.5436	4.5900	2.3255	6.7148	4.2093		5.2762	2.3406	6.4552	4.8333
H15	3.4334	4.0201	2.1106	4.2288	1.0896	4.2537	2.0988	3.5129	2.6794	4.4016	4.2081	4.8867	2.3406	5.2762		5.3122	2.6030	5.4664
H16	3.4334	4.0201	4.2288	2.1106	4.2537	1.0896	3.5129	2.0988	4.4016	2.6794	4.2081	4.8867	5.2762	2.3406	5.3122		5.4664	2.6030
H17	5.2094	2.2228	4.2433	5.3852	2.8499	4.6866	2.2096	3.3734	1.0829	3.3403	6.2150	2.6669	4.8333	6.4552	2.6030	5.4664		4.3495
H18	5.2094	2.2228	5.3852	4.2433	4.6866	2.8499	3.3734	2.2096	3.3403	1.0829	6.2150	2.6669	6.4552	4.8333	5.4664	2.6030	4.3495

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.586	C1	C3	H13	115.689
C1	C4	C6	128.586	C1	C4	H14	115.689
C2	C9	C7	108.354	C2	C9	H17	126.520
C2	C10	C8	108.354	C2	C10	H18	126.520
C3	C1	C4	130.001	C3	C1	H11	115.000
C3	C5	C7	128.983	C3	C5	H15	115.847
C4	C1	H11	115.000	C4	C6	C8	128.983
C4	C6	H16	115.847	C5	C3	H13	115.726
C5	C7	C8	127.431	C5	C7	C9	125.944
C6	C4	H14	115.726	C6	C8	C7	127.431
C6	C8	C10	125.944	C7	C5	H15	115.170
C7	C8	C10	106.625	C7	C9	H17	125.126
C8	C6	H16	115.170	C8	C7	C9	106.625
C8	C10	H18	125.126	C9	C2	C10	110.041
C9	C2	H12	124.979	C10	C2	H12	124.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.133
2	C	-0.181
3	C	-0.180
4	C	-0.180
5	C	-0.170
6	C	-0.170
7	C	0.069
8	C	0.069
9	C	-0.217
10	C	-0.217
11	H	0.168
12	H	0.163
13	H	0.164
14	H	0.164
15	H	0.170
16	H	0.170
17	H	0.157
18	H	0.157

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	-1.241	1.241
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.081	0.000	0.000
y	0.000	-50.061	0.000
z	0.000	0.000	-50.990

Traceless
	x	y	z
x	-12.556	0.000	0.000
y	0.000	6.974	0.000
z	0.000	0.000	5.582

Polar
3z²-r²	11.163
x²-y²	-13.020
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.882	0.000	0.000
y	0.000	17.102	0.000
z	0.000	0.000	25.674

<r²> (average value of r²) Å²

<r²>	364.504
(<r²>)^1/2	19.092

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: M06-2X/6-31G*

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: M06-2X/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)