CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-385.816716
Energy at 298.15K	-385.824811
HF Energy	-385.816716
Nuclear repulsion energy	455.327979

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3253	3105	17.19
2	A₁	3226	3079	8.06
3	A₁	3202	3056	29.67
4	A₁	3174	3029	8.71
5	A₁	3164	3019	0.03
6	A₁	1670	1594	63.90
7	A₁	1605	1532	8.03
8	A₁	1509	1440	29.13
9	A₁	1445	1379	88.45
10	A₁	1319	1259	0.56
11	A₁	1255	1198	0.34
12	A₁	1093	1043	8.32
13	A₁	975	931	2.45
14	A₁	918	876	2.26
15	A₁	840	801	5.90
16	A₁	690	659	0.82
17	A₁	412	393	1.36
18	A₂	993	948	0.00
19	A₂	878	838	0.00
20	A₂	792	756	0.00
21	A₂	725	692	0.00
22	A₂	432	412	0.00
23	A₂	162	155	0.00
24	B₁	1007	961	0.01
25	B₁	978	933	6.03
26	B₁	936	894	0.26
27	B₁	783	747	132.95
28	B₁	742	708	1.77
29	B₁	615	587	1.39
30	B₁	576	549	11.65
31	B₁	320	305	12.21
32	B₁	170	162	2.32
33	B₂	3243	3095	17.21
34	B₂	3193	3047	41.70
35	B₂	3166	3022	13.88
36	B₂	1673	1596	4.10
37	B₂	1565	1493	9.62
38	B₂	1504	1435	8.73
39	B₂	1443	1377	0.84
40	B₂	1348	1287	0.70
41	B₂	1334	1273	3.75
42	B₂	1250	1193	8.24
43	B₂	1198	1143	0.26
44	B₂	1074	1025	0.45
45	B₂	1033	986	13.92
46	B₂	749	715	0.40
47	B₂	500	477	1.97
48	B₂	336	321	0.81

Unscaled Zero Point Vibrational Energy (zpe) 32230.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 30760.8 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 mPW1PW91/6-311G*

A	B	C
0.09581	0.04211	0.02926

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.492
C2	0.000	2.696
C3	1.261	-1.902
C4	-1.261	-1.902
C5	1.587	-0.550
C6	-1.587	-0.550
C7	0.745	0.552
C8	-0.745	0.552
C9	1.145	1.893
C10	-1.145	1.893
H11	0.000	-3.579
H12	0.000	3.779
H13	2.101	-2.590
H14	-2.101	-2.590
H15	2.651	-0.321
H16	-2.651	-0.321
H17	2.170	2.239
H18	-2.170	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		5.1878	1.3916	1.3916	2.5082	2.5082	3.1335	3.1335	4.5320	4.5320	1.0869	6.2706	2.1030	2.1030	3.4260	3.4260	5.2047	5.2047
C2	5.1878		4.7681	4.7681	3.6129	3.6129	2.2701	2.2701	1.3986	1.3986	6.2747	1.0828	5.6881	5.6881	4.0162	4.0162	2.2174	2.2174
C3	1.3916	4.7681		2.5212	1.3916	3.1527	2.5077	3.1696	3.7973	4.4937	2.0974	5.8194	1.0856	3.4309	2.1054	4.2188	4.2401	5.3777
C4	1.3916	4.7681	2.5212		3.1527	1.3916	3.1696	2.5077	4.4937	3.7973	2.0974	5.8194	3.4309	1.0856	4.2188	2.1054	5.3777	4.2401
C5	2.5082	3.6129	1.3916	3.1527		3.1742	1.3863	2.5793	2.4824	3.6650	3.4196	4.6103	2.1040	4.2146	1.0879	4.2440	2.8489	4.6788
C6	2.5082	3.6129	3.1527	1.3916	3.1742		2.5793	1.3863	3.6650	2.4824	3.4196	4.6103	4.2146	2.1040	4.2440	1.0879	4.6788	2.8489
C7	3.1335	2.2701	2.5077	3.1696	1.3863	2.5793		1.4906	1.3997	2.3180	4.1971	3.3120	3.4216	4.2391	2.0959	3.5064	2.2082	3.3682
C8	3.1335	2.2701	3.1696	2.5077	2.5793	1.3863	1.4906		2.3180	1.3997	4.1971	3.3120	4.2391	3.4216	3.5064	2.0959	3.3682	2.2082
C9	4.5320	1.3986	3.7973	4.4937	2.4824	3.6650	1.3997	2.3180		2.2903	5.5903	2.2062	4.5838	5.5348	2.6777	4.3945	1.0815	3.3330
C10	4.5320	1.3986	4.4937	3.7973	3.6650	2.4824	2.3180	1.3997	2.2903		5.5903	2.2062	5.5348	4.5838	4.3945	2.6777	3.3330	1.0815
H11	1.0869	6.2747	2.0974	2.0974	3.4196	3.4196	4.1971	4.1971	5.5903	5.5903		7.3575	2.3218	2.3218	4.1997	4.1997	6.2092	6.2092
H12	6.2706	1.0828	5.8194	5.8194	4.6103	4.6103	3.3120	3.3120	2.2062	2.2062	7.3575		6.7063	6.7063	4.8823	4.8823	2.6607	2.6607
H13	2.1030	5.6881	1.0856	3.4309	2.1040	4.2146	3.4216	4.2391	4.5838	5.5348	2.3218	6.7063		4.2015	2.3344	5.2653	4.8295	6.4465
H14	2.1030	5.6881	3.4309	1.0856	4.2146	2.1040	4.2391	3.4216	5.5348	4.5838	2.3218	6.7063	4.2015		5.2653	2.3344	6.4465	4.8295
H15	3.4260	4.0162	2.1054	4.2188	1.0879	4.2440	2.0959	3.5064	2.6777	4.3945	4.1997	4.8823	2.3344	5.2653		5.3014	2.6050	5.4583
H16	3.4260	4.0162	4.2188	2.1054	4.2440	1.0879	3.5064	2.0959	4.3945	2.6777	4.1997	4.8823	5.2653	2.3344	5.3014		5.4583	2.6050
H17	5.2047	2.2174	4.2401	5.3777	2.8489	4.6788	2.2082	3.3682	1.0815	3.3330	6.2092	2.6607	4.8295	6.4465	2.6050	5.4583		4.3397
H18	5.2047	2.2174	5.3777	4.2401	4.6788	2.8489	3.3682	2.2082	3.3330	1.0815	6.2092	2.6607	6.4465	4.8295	5.4583	2.6050	4.3397

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.627	C1	C3	H13	115.647
C1	C4	C6	128.627	C1	C4	H14	115.647
C2	C9	C7	108.435	C2	C9	H17	126.310
C2	C10	C8	108.435	C2	C10	H18	126.310
C3	C1	C4	129.884	C3	C1	H11	115.058
C3	C5	C7	129.040	C3	C5	H15	115.688
C4	C1	H11	115.058	C4	C6	C8	129.040
C4	C6	H16	115.688	C5	C3	H13	115.727
C5	C7	C8	127.392	C5	C7	C9	126.008
C6	C4	H14	115.727	C6	C8	C7	127.392
C6	C8	C10	126.008	C7	C5	H15	115.272
C7	C8	C10	106.600	C7	C9	H17	125.255
C8	C6	H16	115.272	C8	C7	C9	106.600
C8	C10	H18	125.255	C9	C2	C10	109.929
C9	C2	H12	125.035	C10	C2	H12	125.035

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.175
2	C	-0.197
3	C	-0.225
4	C	-0.225
5	C	-0.174
6	C	-0.174
7	C	0.009
8	C	0.009
9	C	-0.239
10	C	-0.239
11	H	0.210
12	H	0.198
13	H	0.207
14	H	0.207
15	H	0.209
16	H	0.209
17	H	0.195
18	H	0.195

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	-1.094	1.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.239	0.000	0.000
y	0.000	-49.911	0.000
z	0.000	0.000	-50.708

Traceless
	x	y	z
x	-13.930	0.000	0.000
y	0.000	7.562	0.000
z	0.000	0.000	6.368

Polar
3z²-r²	12.736
x²-y²	-14.328
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	6.310	0.000	0.000
y	0.000	17.704	0.000
z	0.000	0.000	26.654

<r²> (average value of r²) Å²

<r²>	363.632
(<r²>)^1/2	19.069

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (Azulene)