CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS	¹A^'

Conformer 1 (C2V)

Jump to S1C2

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-383.418912
Energy at 298.15K
HF Energy	-383.418912
Nuclear repulsion energy	457.918896

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3379	3062	14.40
2	A₁	3349	3036	9.41
3	A₁	3334	3022	23.86
4	A₁	3308	2998	8.00
5	A₁	3294	2985	0.09
6	A₁	1761	1596	131.73
7	A₁	1708	1548	4.83
8	A₁	1609	1458	31.43
9	A₁	1542	1398	211.37
10	A₁	1390	1260	5.44
11	A₁	1333	1208	0.22
12	A₁	1160	1051	5.56
13	A₁	1022	926	3.48
14	A₁	981	889	5.56
15	A₁	887	804	13.40
16	A₁	725	657	0.95
17	A₁	439	398	2.88
18	A₂	1112	1008	0.00
19	A₂	969	878	0.00
20	A₂	887	804	0.00
21	A₂	787	714	0.00
22	A₂	470	426	0.00
23	A₂	179	162	0.00
24	B₁	1126	1021	0.11
25	B₁	1096	993	5.25
26	B₁	1055	956	0.03
27	B₁	865	784	143.52
28	B₁	817	740	4.58
29	B₁	666	603	1.95
30	B₁	628	570	13.59
31	B₁	351	318	13.58
32	B₁	187	169	2.33
33	B₂	3369	3054	14.47
34	B₂	3325	3013	38.44
35	B₂	3300	2991	6.43
36	B₂	1771	1605	13.87
37	B₂	1631	1478	11.67
38	B₂	1604	1454	22.44
39	B₂	1532	1389	1.89
40	B₂	1418	1285	0.94
41	B₂	1398	1267	9.98
42	B₂	1314	1191	3.49
43	B₂	1229	1114	0.06
44	B₂	1140	1033	0.42
45	B₂	910	825	5.63
46	B₂	564	511	0.01
47	B₂	362	328	0.95
48	B₂	606i	550i	20.19

Unscaled Zero Point Vibrational Energy (zpe) 33334.9 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 30214.8 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 HF/Def2TZVPP

A	B	C
0.09683	0.04257	0.02957

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.472
C2	0.000	2.676
C3	1.253	-1.889
C4	-1.253	-1.889
C5	1.577	-0.547
C6	-1.577	-0.547
C7	0.740	0.548
C8	-0.740	0.548
C9	1.137	1.880
C10	-1.137	1.880
H11	0.000	-3.545
H12	0.000	3.747
H13	2.082	-2.569
H14	-2.082	-2.569
H15	2.628	-0.323
H16	-2.628	-0.323
H17	2.149	2.224
H18	-2.149	2.224

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.1479	1.3815	1.3815	2.4886	2.4886	3.1091	3.1091	4.4981	4.4981	1.0737	6.2185	2.0845	2.0845	3.3947	3.3947	5.1639	5.1639
C2	5.1479		4.7337	4.7337	3.5883	3.5883	2.2530	2.2530	1.3875	1.3875	6.2216	1.0706	5.6435	5.6435	3.9880	3.9880	2.1962	2.1962
C3	1.3815	4.7337		2.5051	1.3808	3.1319	2.4903	3.1477	3.7710	4.4626	2.0768	5.7731	1.0729	3.4034	2.0841	4.1847	4.2091	5.3370
C4	1.3815	4.7337	2.5051		3.1319	1.3808	3.1477	2.4903	4.4626	3.7710	2.0768	5.7731	3.4034	1.0729	4.1847	2.0841	5.3370	4.2091
C5	2.4886	3.5883	1.3808	3.1319		3.1546	1.3785	2.5627	2.4669	3.6410	3.3881	4.5742	2.0845	4.1811	1.0745	4.2115	2.8289	4.6435
C6	2.4886	3.5883	3.1319	1.3808	3.1546		2.5627	1.3785	3.6410	2.4669	3.3881	4.5742	4.1811	2.0845	4.2115	1.0745	4.6435	2.8289
C7	3.1091	2.2530	2.4903	3.1477	1.3785	2.5627		1.4795	1.3902	2.3012	4.1598	3.2831	3.3941	4.2049	2.0798	3.4789	2.1895	3.3396
C8	3.1091	2.2530	3.1477	2.4903	2.5627	1.3785	1.4795		2.3012	1.3902	4.1598	3.2831	4.2049	3.3941	3.4789	2.0798	3.3396	2.1895
C9	4.4981	1.3875	3.7710	4.4626	2.4669	3.6410	1.3902	2.3012		2.2732	5.5436	2.1852	4.5490	5.4918	2.6611	4.3624	1.0691	3.3036
C10	4.4981	1.3875	4.4626	3.7710	3.6410	2.4669	2.3012	1.3902	2.2732		5.5436	2.1852	5.4918	4.5490	4.3624	2.6611	3.3036	1.0691
H11	1.0737	6.2216	2.0768	2.0768	3.3881	3.3881	4.1598	4.1598	5.5436	5.5436		7.2922	2.2997	2.2997	4.1581	4.1581	6.1564	6.1564
H12	6.2185	1.0706	5.7731	5.7731	4.5742	4.5742	3.2831	3.2831	2.1852	2.1852	7.2922		6.6503	6.6503	4.8449	4.8449	2.6341	2.6341
H13	2.0845	5.6435	1.0729	3.4034	2.0845	4.1811	3.3941	4.2049	4.5490	5.4918	2.2997	6.6503		4.1644	2.3114	5.2185	4.7934	6.3934
H14	2.0845	5.6435	3.4034	1.0729	4.1811	2.0845	4.2049	3.3941	5.4918	4.5490	2.2997	6.6503	4.1644		5.2185	2.3114	6.3934	4.7934
H15	3.3947	3.9880	2.0841	4.1847	1.0745	4.2115	2.0798	3.4789	2.6611	4.3624	4.1581	4.8449	2.3114	5.2185		5.2565	2.5916	5.4139
H16	3.3947	3.9880	4.1847	2.0841	4.2115	1.0745	3.4789	2.0798	4.3624	2.6611	4.1581	4.8449	5.2185	2.3114	5.2565		5.4139	2.5916
H17	5.1639	2.1962	4.2091	5.3370	2.8289	4.6435	2.1895	3.3396	1.0691	3.3036	6.1564	2.6341	4.7934	6.3934	2.5916	5.4139		4.2982
H18	5.1639	2.1962	5.3370	4.2091	4.6435	2.8289	3.3396	2.1895	3.3036	1.0691	6.1564	2.6341	6.3934	4.7934	5.4139	2.5916	4.2982

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.560	C1	C3	H13	115.689
C1	C4	C6	128.560	C1	C4	H14	115.689
C2	C9	C7	108.411	C2	C9	H17	126.273
C2	C10	C8	108.411	C2	C10	H18	126.273
C3	C1	C4	130.087	C3	C1	H11	114.956
C3	C5	C7	128.981	C3	C5	H15	115.613
C4	C1	H11	114.956	C4	C6	C8	128.981
C4	C6	H16	115.613	C5	C3	H13	115.751
C5	C7	C8	127.415	C5	C7	C9	125.999
C6	C4	H14	115.751	C6	C8	C7	127.415
C6	C8	C10	125.999	C7	C5	H15	115.406
C7	C8	C10	106.587	C7	C9	H17	125.316
C8	C6	H16	115.406	C8	C7	C9	106.587
C8	C10	H18	125.316	C9	C2	C10	110.005
C9	C2	H12	124.998	C10	C2	H12	124.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.098
3	C	-0.062
4	C	-0.062
5	C	-0.049
6	C	-0.049
7	C	0.002
8	C	0.002
9	C	-0.152
10	C	-0.152
11	H	0.088
12	H	0.096
13	H	0.088
14	H	0.088
15	H	0.083
16	H	0.083
17	H	0.089
18	H	0.089

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	-1.468	1.468
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.543	0.000	0.000
y	0.000	-51.104	0.000
z	0.000	0.000	-52.490

Traceless
	x	y	z
x	-13.746	0.000	0.000
y	0.000	7.912	0.000
z	0.000	0.000	5.833

Polar
3z²-r²	11.667
x²-y²	-14.439
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	8.982	0.000	0.000
y	0.000	17.959	0.000
z	0.000	0.000	27.106

<r²> (average value of r²) Å²

<r²>	360.877
(<r²>)^1/2	18.997

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-383.419531
Energy at 298.15K	-383.428118
HF Energy	-383.419531
Nuclear repulsion energy	457.408643

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3378	3062	14.17
2	A'	3366	3051	14.40
3	A'	3348	3035	9.00
4	A'	3332	3020	26.47
5	A'	3322	3011	40.59
6	A'	3306	2996	8.30
7	A'	3298	2989	6.22
8	A'	3292	2983	0.09
9	A'	1806	1637	13.65
10	A'	1787	1620	86.51
11	A'	1714	1553	26.38
12	A'	1666	1510	12.81
13	A'	1616	1464	17.30
14	A'	1583	1435	4.81
15	A'	1548	1403	85.00
16	A'	1521	1379	68.11
17	A'	1438	1304	18.60
18	A'	1411	1279	6.10
19	A'	1363	1235	1.36
20	A'	1334	1209	0.50
21	A'	1326	1202	18.30
22	A'	1236	1121	3.62
23	A'	1167	1058	12.17
24	A'	1125	1019	7.47
25	A'	1034	937	9.30
26	A'	989	896	5.08
27	A'	963	873	49.51
28	A'	885	803	6.41
29	A'	769	697	5.47
30	A'	656	595	26.43
31	A'	509	462	17.50
32	A'	435	395	0.73
33	A'	361	327	1.55
34	A"	1128	1023	0.04
35	A"	1120	1015	0.42
36	A"	1084	982	5.65
37	A"	1058	959	0.14
38	A"	967	876	4.68
39	A"	904	819	25.44
40	A"	859	779	89.34
41	A"	829	752	26.52
42	A"	768	696	0.06
43	A"	660	599	1.48
44	A"	620	562	12.30
45	A"	461	418	2.68
46	A"	342	310	11.16
47	A"	197	179	1.86
48	A"	160	145	0.50

Unscaled Zero Point Vibrational Energy (zpe) 34020.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 30836.3 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 HF/Def2TZVPP

A	B	C
0.09662	0.04244	0.02949

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.122	-1.358
C2	-2.200	1.619
C3	2.326	-0.095
C4	0.801	-2.135
C5	1.280	1.022
C6	-0.407	-1.709
C7	0.000	0.888
C8	-0.922	-0.281
C9	-1.002	2.074
C10	-2.158	0.077
H11	2.965	-2.032
H12	-3.126	2.166
H13	3.332	0.296
H14	0.984	-3.197
H15	1.724	2.004
H16	-1.220	-2.417
H17	-0.652	3.089
H18	-3.046	-0.526

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2487	1.2799	1.5326	2.5248	2.5533	3.0903	3.2288	4.6416	4.5144	1.0788	6.3217	2.0497	2.1624	3.3853	3.5061	5.2410	5.2347
C2	5.2487		4.8403	4.8062	3.5307	3.7802	2.3185	2.2900	1.2818	1.5429	6.3252	1.0752	5.6887	5.7737	3.9435	4.1536	2.1349	2.3054
C3	1.2799	4.8403		2.5474	1.5306	3.1743	2.5256	3.2532	3.9730	4.4877	2.0395	5.9027	1.0793	3.3801	2.1830	4.2394	4.3592	5.3896
C4	1.5326	4.8062	2.5474		3.1927	1.2808	3.1273	2.5308	4.5791	3.6941	2.1665	5.8238	3.5097	1.0778	4.2402	2.0407	5.4216	4.1698
C5	2.5248	3.5307	1.5306	3.1927		3.2093	1.2864	2.5574	2.5127	3.5650	3.4878	4.5519	2.1774	4.2290	1.0779	4.2515	2.8286	4.5938
C6	2.5533	3.7802	3.1743	1.2808	3.2093		2.6286	1.5179	3.8296	2.5008	3.3873	4.7334	4.2429	2.0372	4.2806	1.0786	4.8035	2.8920
C7	3.0903	2.3185	2.5256	3.1273	1.2864	2.6286		1.4884	1.5528	2.3055	4.1614	3.3772	3.3846	4.2021	2.0536	3.5235	2.2948	3.3581
C8	3.2288	2.2900	3.2532	2.5308	2.5574	1.5179	1.4884		2.3564	1.2871	4.2627	3.2932	4.2928	3.4838	3.4954	2.1574	3.3800	2.1385
C9	4.6416	1.2818	3.9730	4.5791	2.5127	3.8296	1.5528	2.3564		2.3080	5.7095	2.1261	4.6852	5.6332	2.7274	4.4969	1.0731	3.3071
C10	4.5144	1.5429	4.4877	3.6941	3.5650	2.5008	2.3055	1.2871	2.3080		5.5399	2.3023	5.4948	4.5377	4.3342	2.6645	3.3676	1.0729
H11	1.0788	6.3252	2.0395	2.1665	3.4878	3.3873	4.1614	4.2627	5.7095	5.5399		7.3973	2.3567	2.2980	4.2218	4.2028	6.2688	6.1966
H12	6.3217	1.0752	5.9027	5.8238	4.5519	4.7334	3.3772	3.2932	2.1261	2.3023	7.3973		6.7239	6.7567	4.8534	4.9634	2.6412	2.6924
H13	2.0497	5.6887	1.0793	3.5097	2.1774	4.2429	3.3846	4.2928	4.6852	5.4948	2.3567	6.7239		4.2090	2.3455	5.2998	4.8653	6.4310
H14	2.1624	5.7737	3.3801	1.0778	4.2290	2.0372	4.2021	3.4838	5.6332	4.5377	2.2980	6.7567	4.2090		5.2530	2.3382	6.4949	4.8351
H15	3.3853	3.9435	2.1830	4.2402	1.0779	4.2806	2.0536	3.4954	2.7274	4.3342	4.2218	4.8534	2.3455	5.2530		5.3117	2.6120	5.3993
H16	3.5061	4.1536	4.2394	2.0407	4.2515	1.0786	3.5235	2.1574	4.4969	2.6645	4.2028	4.9634	5.2998	2.3382	5.3117		5.5351	2.6289
H17	5.2410	2.1349	4.3592	5.4216	2.8286	4.8035	2.2948	3.3800	1.0731	3.3676	6.2688	2.6412	4.8653	6.4949	2.6120	5.5351		4.3353
H18	5.2347	2.3054	5.3896	4.1698	4.5938	2.8920	3.3581	2.1385	3.3071	1.0729	6.1966	2.6924	6.4310	4.8351	5.3993	2.6289	4.3353

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	127.660	C1	C3	H13	120.413
C1	C4	C6	130.121	C1	C4	H14	110.652
C2	C9	C7	109.385	C2	C9	H17	129.872
C2	C10	C8	107.690	C2	C10	H18	122.585
C3	C1	C4	129.627	C3	C1	H11	119.453
C3	C5	C7	127.201	C3	C5	H15	112.468
C4	C1	H11	110.920	C4	C6	C8	129.249
C4	C6	H16	119.502	C5	C3	H13	111.927
C5	C7	C8	134.209	C5	C7	C9	124.235
C6	C4	H14	119.227	C6	C8	C7	121.933
C6	C8	C10	125.935	C7	C5	H15	120.331
C7	C8	C10	112.132	C7	C9	H17	120.742
C8	C6	H16	111.249	C8	C7	C9	101.556
C8	C10	H18	129.725	C9	C2	C10	109.236
C9	C2	H12	128.647	C10	C2	H12	122.117

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.099
2	C	-0.102
3	C	-0.068
4	C	-0.039
5	C	0.014
6	C	-0.133
7	C	0.018
8	C	-0.020
9	C	-0.191
10	C	-0.085
11	H	0.087
12	H	0.098
13	H	0.088
14	H	0.087
15	H	0.085
16	H	0.079
17	H	0.090
18	H	0.092

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

	x	y	z	Total
	1.069	-0.624	0.000	1.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.546	0.712	0.000
y	0.712	-52.011	0.000
z	0.000	0.000	-65.450

Traceless
	x	y	z
x	7.184	0.712	0.000
y	0.712	6.487	0.000
z	0.000	0.000	-13.672

Polar
3z²-r²	-27.343
x²-y²	0.465
xy	0.712
xz	0.000
yz	0.000

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

	x	y	z
x	24.075	-3.978	0.000
y	-3.978	20.102	0.000
z	0.000	0.000	8.948

<r²> (average value of r²) Å²

<r²>	361.735
(<r²>)^1/2	19.019

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	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: HF/Def2TZVPP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)