CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-385.701928
Energy at 298.15K	-385.709997
HF Energy	-385.701928
Nuclear repulsion energy	454.053417

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3254	3119	11.53
2	A₁	3226	3092	7.61
3	A₁	3197	3064	23.22
4	A₁	3168	3036	7.73
5	A₁	3159	3027	0.06
6	A₁	1663	1594	57.29
7	A₁	1598	1531	7.72
8	A₁	1505	1442	29.90
9	A₁	1437	1377	74.91
10	A₁	1315	1261	0.08
11	A₁	1248	1196	0.31
12	A₁	1091	1045	6.72
13	A₁	973	932	1.57
14	A₁	910	872	2.10
15	A₁	830	796	4.93
16	A₁	687	658	0.80
17	A₁	410	393	1.28
18	A₂	995	953	0.00
19	A₂	879	843	0.00
20	A₂	797	764	0.00
21	A₂	728	698	0.00
22	A₂	429	411	0.00
23	A₂	164	157	0.00
24	B₁	1008	966	0.02
25	B₁	977	937	6.07
26	B₁	940	901	0.08
27	B₁	786	753	100.33
28	B₁	744	713	4.27
29	B₁	611	585	1.67
30	B₁	572	548	6.58
31	B₁	319	306	7.62
32	B₁	170	163	1.32
33	B₂	3245	3110	11.74
34	B₂	3188	3056	31.58
35	B₂	3161	3029	13.81
36	B₂	1665	1596	3.17
37	B₂	1564	1499	8.78
38	B₂	1496	1434	6.44
39	B₂	1439	1379	0.92
40	B₂	1345	1289	0.23
41	B₂	1324	1269	3.98
42	B₂	1250	1198	7.41
43	B₂	1196	1146	0.37
44	B₂	1071	1026	0.06
45	B₂	1045	1002	13.12
46	B₂	751	720	0.31
47	B₂	498	477	1.67
48	B₂	334	320	0.70

Unscaled Zero Point Vibrational Energy (zpe) 32180.8 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 30842.0 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 B3PW91/6-31G**

A	B	C
0.09527	0.04187	0.02909

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.500
C2	0.000	2.703
C3	1.264	-1.908
C4	-1.264	-1.908
C5	1.592	-0.551
C6	-1.592	-0.551
C7	0.748	0.554
C8	-0.748	0.554
C9	1.148	1.899
C10	-1.148	1.899
H11	0.000	-3.589
H12	0.000	3.788
H13	2.107	-2.596
H14	-2.107	-2.596
H15	2.657	-0.322
H16	-2.657	-0.322
H17	2.175	2.245
H18	-2.175	2.245

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2031	1.3960	1.3960	2.5161	2.5161	3.1438	3.1438	4.5460	4.5460	1.0890	6.2878	2.1088	2.1088	3.4357	3.4357	5.2195	5.2195
C2	5.2031		4.7815	4.7815	3.6227	3.6227	2.2757	2.2757	1.4022	1.4022	6.2920	1.0848	5.7028	5.7028	4.0262	4.0262	2.2226	2.2226
C3	1.3960	4.7815		2.5287	1.3959	3.1619	2.5156	3.1794	3.8086	4.5070	2.1032	5.8347	1.0876	3.4404	2.1110	4.2301	4.2516	5.3922
C4	1.3960	4.7815	2.5287		3.1619	1.3959	3.1794	2.5156	4.5070	3.8086	2.1032	5.8347	3.4404	1.0876	4.2301	2.1110	5.3922	4.2516
C5	2.5161	3.6227	1.3959	3.1619		3.1832	1.3904	2.5870	2.4896	3.6755	3.4294	4.6218	2.1089	4.2260	1.0899	4.2549	2.8562	4.6909
C6	2.5161	3.6227	3.1619	1.3959	3.1832		2.5870	1.3904	3.6755	2.4896	3.4294	4.6218	4.2260	2.1089	4.2549	1.0899	4.6909	2.8562
C7	3.1438	2.2757	2.5156	3.1794	1.3904	2.5870		1.4951	1.4034	2.3245	4.2095	3.3195	3.4307	4.2507	2.1007	3.5154	2.2130	3.3764
C8	3.1438	2.2757	3.1794	2.5156	2.5870	1.3904	1.4951		2.3245	1.4034	4.2095	3.3195	4.2507	3.4307	3.5154	2.1007	3.3764	2.2130
C9	4.5460	1.4022	3.8086	4.5070	2.4896	3.6755	1.4034	2.3245		2.2969	5.6064	2.2110	4.5959	5.5497	2.6844	4.4059	1.0832	3.3413
C10	4.5460	1.4022	4.5070	3.8086	3.6755	2.4896	2.3245	1.4034	2.2969		5.6064	2.2110	5.5497	4.5959	4.4059	2.6844	3.3413	1.0832
H11	1.0890	6.2920	2.1032	2.1032	3.4294	3.4294	4.2095	4.2095	5.6064	5.6064		7.3768	2.3287	2.3287	4.2111	4.2111	6.2259	6.2259
H12	6.2878	1.0848	5.8347	5.8347	4.6218	4.6218	3.3195	3.3195	2.2110	2.2110	7.3768		6.7228	6.7228	4.8938	4.8938	2.6667	2.6667
H13	2.1088	5.7028	1.0876	3.4404	2.1089	4.2260	3.4307	4.2507	4.5959	5.5497	2.3287	6.7228		4.2131	2.3402	5.2788	4.8416	6.4628
H14	2.1088	5.7028	3.4404	1.0876	4.2260	2.1089	4.2507	3.4307	5.5497	4.5959	2.3287	6.7228	4.2131		5.2788	2.3402	6.4628	4.8416
H15	3.4357	4.0262	2.1110	4.2301	1.0899	4.2549	2.1007	3.5154	2.6844	4.4059	4.2111	4.8938	2.3402	5.2788		5.3141	2.6115	5.4713
H16	3.4357	4.0262	4.2301	2.1110	4.2549	1.0899	3.5154	2.1007	4.4059	2.6844	4.2111	4.8938	5.2788	2.3402	5.3141		5.4713	2.6115
H17	5.2195	2.2226	4.2516	5.3922	2.8562	4.6909	2.2130	3.3764	1.0832	3.3413	6.2259	2.6667	4.8416	6.4628	2.6115	5.4713		4.3498
H18	5.2195	2.2226	5.3922	4.2516	4.6909	2.8562	3.3764	2.2130	3.3413	1.0832	6.2259	2.6667	6.4628	4.8416	5.4713	2.6115	4.3498

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.639	C1	C3	H13	115.668
C1	C4	C6	128.639	C1	C4	H14	115.668
C2	C9	C7	108.413	C2	C9	H17	126.348
C2	C10	C8	108.413	C2	C10	H18	126.348
C3	C1	C4	129.839	C3	C1	H11	115.081
C3	C5	C7	129.065	C3	C5	H15	115.710
C4	C1	H11	115.081	C4	C6	C8	129.065
C4	C6	H16	115.710	C5	C3	H13	115.693
C5	C7	C8	127.377	C5	C7	C9	126.024
C6	C4	H14	115.693	C6	C8	C7	127.377
C6	C8	C10	126.024	C7	C5	H15	115.226
C7	C8	C10	106.599	C7	C9	H17	125.239
C8	C6	H16	115.226	C8	C7	C9	106.599
C8	C10	H18	125.239	C9	C2	C10	109.975
C9	C2	H12	125.012	C10	C2	H12	125.012

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	-0.134
3	C	-0.138
4	C	-0.138
5	C	-0.130
6	C	-0.130
7	C	0.064
8	C	0.064
9	C	-0.167
10	C	-0.167
11	H	0.127
12	H	0.118
13	H	0.124
14	H	0.124
15	H	0.128
16	H	0.128
17	H	0.113
18	H	0.113

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	-1.074	1.074
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.435	0.000	0.000
y	0.000	-49.718	0.000
z	0.000	0.000	-50.526

Traceless
	x	y	z
x	-12.313	0.000	0.000
y	0.000	6.762	0.000
z	0.000	0.000	5.551

Polar
3z²-r²	11.101
x²-y²	-12.717
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	5.001	0.000	0.000
y	0.000	17.351	0.000
z	0.000	0.000	26.092

<r²> (average value of r²) Å²

<r²>	365.049
(<r²>)^1/2	19.106

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)