CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-385.787838
Energy at 298.15K	-385.796017
HF Energy	-385.787838
Nuclear repulsion energy	451.771028

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3267	3143	27.89
2	A₁	3235	3112	6.95
3	A₁	3193	3072	42.97
4	A₁	3160	3040	12.02
5	A₁	3150	3030	0.00
6	A₁	1653	1590	55.10
7	A₁	1599	1539	6.11
8	A₁	1508	1450	8.37
9	A₁	1444	1389	84.80
10	A₁	1316	1266	1.04
11	A₁	1269	1221	1.98
12	A₁	1102	1060	5.64
13	A₁	968	931	1.56
14	A₁	934	898	2.12
15	A₁	843	811	5.11
16	A₁	680	654	1.21
17	A₁	416	400	1.19
18	A₂	1020	982	0.00
19	A₂	897	863	0.00
20	A₂	818	787	0.00
21	A₂	730	702	0.00
22	A₂	433	416	0.00
23	A₂	166	159	0.00
24	B₁	1037	998	0.05
25	B₁	998	960	8.48
26	B₁	958	921	0.03
27	B₁	802	771	131.91
28	B₁	756	727	5.17
29	B₁	621	597	2.56
30	B₁	580	558	7.88
31	B₁	324	312	9.86
32	B₁	171	165	1.56
33	B₂	3253	3130	20.55
34	B₂	3183	3062	55.68
35	B₂	3153	3033	17.74
36	B₂	1658	1596	2.10
37	B₂	1554	1495	9.90
38	B₂	1520	1462	6.32
39	B₂	1455	1400	0.01
40	B₂	1373	1321	1.41
41	B₂	1350	1299	1.03
42	B₂	1279	1230	7.64
43	B₂	1212	1167	0.49
44	B₂	1082	1041	6.18
45	B₂	1071	1031	6.99
46	B₂	767	738	0.21
47	B₂	507	487	1.53
48	B₂	337	325	0.68

Unscaled Zero Point Vibrational Energy (zpe) 32398.9 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 31171.0 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 TPSSh/6-31G

A	B	C
0.09430	0.04142	0.02878

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

Geometric Data calculated at TPSSh/6-31G

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.513
C2	0.000	2.721
C3	1.271	-1.918
C4	-1.271	-1.918
C5	1.601	-0.555
C6	-1.601	-0.555
C7	0.753	0.555
C8	-0.753	0.555
C9	1.155	1.910
C10	-1.155	1.910
H11	0.000	-3.602
H12	0.000	3.803
H13	2.112	-2.606
H14	-2.112	-2.606
H15	2.666	-0.328
H16	-2.666	-0.328
H17	2.179	2.256
H18	-2.179	2.256

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2341	1.4030	1.4030	2.5296	2.5296	3.1592	3.1592	4.5711	4.5711	1.0885	6.3166	2.1141	2.1141	3.4473	3.4473	5.2439	5.2439
C2	5.2341		4.8097	4.8097	3.6457	3.6457	2.2931	2.2931	1.4112	1.4112	6.3225	1.0825	5.7305	5.7305	4.0505	4.0505	2.2282	2.2282
C3	1.4030	4.8097		2.5411	1.4029	3.1787	2.5266	3.1954	3.8295	4.5314	2.1092	5.8608	1.0871	3.4519	2.1157	4.2458	4.2722	5.4155
C4	1.4030	4.8097	2.5411		3.1787	1.4029	3.1954	2.5266	4.5314	3.8295	2.1092	5.8608	3.4519	1.0871	4.2458	2.1157	5.4155	4.2722
C5	2.5296	3.6457	1.4029	3.1787		3.2018	1.3964	2.6023	2.5043	3.6968	3.4420	4.6427	2.1143	4.2421	1.0893	4.2733	2.8699	4.7108
C6	2.5296	3.6457	3.1787	1.4029	3.2018		2.6023	1.3964	3.6968	2.5043	3.4420	4.6427	4.2421	2.1143	4.2733	1.0893	4.7108	2.8699
C7	3.1592	2.2931	2.5266	3.1954	1.3964	2.6023		1.5060	1.4130	2.3398	4.2243	3.3346	3.4409	4.2663	2.1074	3.5316	2.2202	3.3902
C8	3.1592	2.2931	3.1954	2.5266	2.6023	1.3964	1.5060		2.3398	1.4130	4.2243	3.3346	4.2663	3.4409	3.5316	2.1074	3.3902	2.2202
C9	4.5711	1.4112	3.8295	4.5314	2.5043	3.6968	1.4130	2.3398		2.3096	5.6310	2.2181	4.6162	5.5736	2.7005	4.4282	1.0816	3.3521
C10	4.5711	1.4112	4.5314	3.8295	3.6968	2.5043	2.3398	1.4130	2.3096		5.6310	2.2181	5.5736	4.6162	4.4282	2.7005	3.3521	1.0816
H11	1.0885	6.3225	2.1092	2.1092	3.4420	3.4420	4.2243	4.2243	5.6310	5.6310		7.4051	2.3349	2.3349	4.2220	4.2220	6.2503	6.2503
H12	6.3166	1.0825	5.8608	5.8608	4.6427	4.6427	3.3346	3.3346	2.2181	2.2181	7.4051		6.7486	6.7486	4.9173	4.9173	2.6725	2.6725
H13	2.1141	5.7305	1.0871	3.4519	2.1143	4.2421	3.4409	4.2663	4.6162	5.5736	2.3349	6.7486		4.2241	2.3445	5.2937	4.8631	6.4854
H14	2.1141	5.7305	3.4519	1.0871	4.2421	2.1143	4.2663	3.4409	5.5736	4.6162	2.3349	6.7486	4.2241		5.2937	2.3445	6.4854	4.8631
H15	3.4473	4.0505	2.1157	4.2458	1.0893	4.2733	2.1074	3.5316	2.7005	4.4282	4.2220	4.9173	2.3445	5.2937		5.3328	2.6301	5.4919
H16	3.4473	4.0505	4.2458	2.1157	4.2733	1.0893	3.5316	2.1074	4.4282	2.7005	4.2220	4.9173	5.2937	2.3445	5.3328		5.4919	2.6301
H17	5.2439	2.2282	4.2722	5.4155	2.8699	4.7108	2.2202	3.3902	1.0816	3.3521	6.2503	2.6725	4.8631	6.4854	2.6301	5.4919		4.3586
H18	5.2439	2.2282	5.4155	4.2722	4.7108	2.8699	3.3902	2.2202	3.3521	1.0816	6.2503	2.6725	6.4854	4.8631	5.4919	2.6301	4.3586

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.720	C1	C3	H13	115.626
C1	C4	C6	128.720	C1	C4	H14	115.626
C2	C9	C7	108.567	C2	C9	H17	126.213
C2	C10	C8	108.567	C2	C10	H18	126.213
C3	C1	C4	129.801	C3	C1	H11	115.100
C3	C5	C7	128.993	C3	C5	H15	115.616
C4	C1	H11	115.100	C4	C6	C8	128.993
C4	C6	H16	115.616	C5	C3	H13	115.654
C5	C7	C8	127.387	C5	C7	C9	126.093
C6	C4	H14	115.654	C6	C8	C7	127.387
C6	C8	C10	126.093	C7	C5	H15	115.391
C7	C8	C10	106.520	C7	C9	H17	125.219
C8	C6	H16	115.391	C8	C7	C9	106.520
C8	C10	H18	125.219	C9	C2	C10	109.826
C9	C2	H12	125.087	C10	C2	H12	125.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.118
2	C	-0.181
3	C	-0.167
4	C	-0.167
5	C	-0.150
6	C	-0.150
7	C	0.029
8	C	0.029
9	C	-0.180
10	C	-0.180
11	H	0.155
12	H	0.154
13	H	0.151
14	H	0.151
15	H	0.158
16	H	0.158
17	H	0.153
18	H	0.153

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	-1.147	1.147
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	4.466	0.000	0.000
y	0.000	17.292	0.000
z	0.000	0.000	26.070

<r²> (average value of r²) Å²

<r²>	368.814
(<r²>)^1/2	19.205

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)