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 B97D3/6-31G*

	hartrees
Energy at 0K	-385.579802
Energy at 298.15K	-385.587626
HF Energy	-385.579802
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3186	3123	23.13
2	A₁	3157	3096	10.72
3	A₁	3126	3065	41.54
4	A₁	3097	3036	11.18
5	A₁	3087	3027	0.26
6	A₁	1615	1583	45.65
7	A₁	1562	1532	5.63
8	A₁	1471	1442	14.17
9	A₁	1403	1376	64.74
10	A₁	1290	1265	1.01
11	A₁	1230	1205	0.73
12	A₁	1071	1050	5.45
13	A₁	951	932	1.33
14	A₁	898	881	1.58
15	A₁	820	804	4.33
16	A₁	674	661	0.91
17	A₁	405	397	1.06
18	A₂	957	938	0.00
19	A₂	849	833	0.00
20	A₂	763	748	0.00
21	A₂	708	695	0.00
22	A₂	415	407	0.00
23	A₂	156	153	0.00
24	B₁	966	947	0.12
25	B₁	943	924	5.68
26	B₁	892	875	0.15
27	B₁	756	741	93.70
28	B₁	720	705	1.71
29	B₁	590	579	1.17
30	B₁	554	543	5.68
31	B₁	308	302	6.65
32	B₁	161	158	1.33
33	B₂	3177	3115	23.06
34	B₂	3117	3056	53.09
35	B₂	3089	3028	20.83
36	B₂	1626	1595	2.16
37	B₂	1526	1496	7.56
38	B₂	1473	1444	5.02
39	B₂	1416	1389	0.16
40	B₂	1343	1316	0.17
41	B₂	1310	1284	2.84
42	B₂	1240	1216	6.80
43	B₂	1179	1156	0.30
44	B₂	1052	1032	2.13
45	B₂	1046	1025	7.96
46	B₂	750	736	0.09
47	B₂	495	486	1.25
48	B₂	330	324	0.66

Unscaled Zero Point Vibrational Energy (zpe) 31474.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 30857.7 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 B97D3/6-31G*

A	B	C
0.09427	0.04144	0.02879

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.513
C2	0.000	2.719
C3	1.270	-1.917
C4	-1.270	-1.917
C5	1.600	-0.553
C6	-1.600	-0.553
C7	0.753	0.555
C8	-0.753	0.555
C9	1.155	1.908
C10	-1.155	1.908
H11	0.000	-3.606
H12	0.000	3.809
H13	2.117	-2.608
H14	-2.117	-2.608
H15	2.670	-0.323
H16	-2.670	-0.323
H17	2.186	2.254
H18	-2.186	2.254

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2320	1.4029	1.4029	2.5296	2.5296	3.1589	3.1589	4.5691	4.5691	1.0935	6.3212	2.1188	2.1188	3.4530	3.4530	5.2442	5.2442
C2	5.2320		4.8076	4.8076	3.6431	3.6431	2.2912	2.2912	1.4111	1.4111	6.3255	1.0892	5.7325	5.7325	4.0482	4.0482	2.2348	2.2348
C3	1.4029	4.8076		2.5409	1.4032	3.1781	2.5263	3.1949	3.8274	4.5295	2.1132	5.8652	1.0923	3.4568	2.1215	4.2509	4.2710	5.4175
C4	1.4029	4.8076	2.5409		3.1781	1.4032	3.1949	2.5263	4.5295	3.8274	2.1132	5.8652	3.4568	1.0923	4.2509	2.1215	5.4175	4.2710
C5	2.5296	3.6431	1.4032	3.1781		3.2003	1.3956	2.6010	2.5017	3.6945	3.4466	4.6463	2.1186	4.2469	1.0946	4.2766	2.8683	4.7136
C6	2.5296	3.6431	3.1781	1.4032	3.2003		2.6010	1.3956	3.6945	2.5017	3.4466	4.6463	4.2469	2.1186	4.2766	1.0946	4.7136	2.8683
C7	3.1589	2.2912	2.5263	3.1949	1.3956	2.6010		1.5053	1.4114	2.3384	4.2290	3.3392	3.4450	4.2708	2.1093	3.5338	2.2228	3.3944
C8	3.1589	2.2912	3.1949	2.5263	2.6010	1.3956	1.5053		2.3384	1.4114	4.2290	3.3392	4.2708	3.4450	3.5338	2.1093	3.3944	2.2228
C9	4.5691	1.4111	3.8274	4.5295	2.5017	3.6945	1.4114	2.3384		2.3093	5.6339	2.2236	4.6177	5.5766	2.6975	4.4282	1.0878	3.3584
C10	4.5691	1.4111	4.5295	3.8274	3.6945	2.5017	2.3384	1.4114	2.3093		5.6339	2.2236	5.5766	4.6177	4.4282	2.6975	3.3584	1.0878
H11	1.0935	6.3255	2.1132	2.1132	3.4466	3.4466	4.2290	4.2290	5.6339	5.6339		7.4147	2.3401	2.3401	4.2317	4.2317	6.2549	6.2549
H12	6.3212	1.0892	5.8652	5.8652	4.6463	4.6463	3.3392	3.3392	2.2236	2.2236	7.4147		6.7568	6.7568	4.9196	4.9196	2.6821	2.6821
H13	2.1188	5.7325	1.0923	3.4568	2.1186	4.2469	3.4450	4.2708	4.6177	5.5766	2.3401	6.7568		4.2332	2.3510	5.3042	4.8630	6.4927
H14	2.1188	5.7325	3.4568	1.0923	4.2469	2.1186	4.2708	3.4450	5.5766	4.6177	2.3401	6.7568	4.2332		5.3042	2.3510	6.4927	4.8630
H15	3.4530	4.0482	2.1215	4.2509	1.0946	4.2766	2.1093	3.5338	2.6975	4.4282	4.2317	4.9196	2.3510	5.3042		5.3405	2.6227	5.4978
H16	3.4530	4.0482	4.2509	2.1215	4.2766	1.0946	3.5338	2.1093	4.4282	2.6975	4.2317	4.9196	5.3042	2.3510	5.3405		5.4978	2.6227
H17	5.2442	2.2348	4.2710	5.4175	2.8683	4.7136	2.2228	3.3944	1.0878	3.3584	6.2549	2.6821	4.8630	6.4927	2.6227	5.4978		4.3718
H18	5.2442	2.2348	5.4175	4.2710	4.7136	2.8683	3.3944	2.2228	3.3584	1.0878	6.2549	2.6821	6.4927	4.8630	5.4978	2.6227	4.3718

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.724	C1	C3	H13	115.644
C1	C4	C6	128.724	C1	C4	H14	115.644
C2	C9	C7	108.629	C2	C9	H17	126.285
C2	C10	C8	108.629	C2	C10	H18	126.285
C3	C1	C4	129.764	C3	C1	H11	115.118
C3	C5	C7	129.018	C3	C5	H15	115.729
C4	C1	H11	115.118	C4	C6	C8	129.018
C4	C6	H16	115.729	C5	C3	H13	115.632
C5	C7	C8	127.376	C5	C7	C9	126.118
C6	C4	H14	115.632	C6	C8	C7	127.376
C6	C8	C10	126.118	C7	C5	H15	115.253
C7	C8	C10	106.506	C7	C9	H17	125.086
C8	C6	H16	115.253	C8	C7	C9	106.506
C8	C10	H18	125.086	C9	C2	C10	109.730
C9	C2	H12	125.135	C10	C2	H12	125.135

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	C	-0.149
3	C	-0.148
4	C	-0.148
5	C	-0.181
6	C	-0.181
7	C	0.116
8	C	0.116
9	C	-0.198
10	C	-0.198
11	H	0.140
12	H	0.133
13	H	0.136
14	H	0.136
15	H	0.142
16	H	0.142
17	H	0.128
18	H	0.128

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	-0.927	0.927
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.171	0.000	0.000
y	0.000	-50.301	0.000
z	0.000	0.000	-50.923

Traceless
	x	y	z
x	-11.558	0.000	0.000
y	0.000	6.245	0.000
z	0.000	0.000	5.313

Polar
3z²-r²	10.626
x²-y²	-11.869
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	4.945	0.000	0.000
y	0.000	17.648	0.000
z	0.000	0.000	26.508

<r²> (average value of r²) Å²

<r²>	368.610
(<r²>)^1/2	19.199

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-385.579826
Energy at 298.15K	-385.587654
HF Energy	-385.579826
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3125	23.53
2	A'	3178	3116	23.10
3	A'	3160	3098	10.31
4	A'	3128	3067	41.87
5	A'	3118	3057	50.93
6	A'	3098	3037	10.55
7	A'	3088	3028	21.90
8	A'	3087	3027	1.74
9	A'	1626	1595	2.17
10	A'	1615	1583	45.95
11	A'	1563	1533	5.34
12	A'	1526	1496	7.65
13	A'	1473	1445	5.16
14	A'	1471	1443	13.91
15	A'	1417	1389	0.17
16	A'	1404	1376	64.86
17	A'	1343	1317	0.15
18	A'	1310	1285	2.81
19	A'	1290	1265	0.97
20	A'	1240	1216	6.89
21	A'	1230	1206	0.72
22	A'	1179	1156	0.29
23	A'	1071	1050	5.48
24	A'	1053	1032	1.83
25	A'	1046	1026	8.22
26	A'	951	933	1.38
27	A'	899	881	1.56
28	A'	822	806	4.31
29	A'	751	736	0.10
30	A'	675	661	0.89
31	A'	496	487	1.26
32	A'	406	398	1.05
33	A'	331	325	0.67
34	A"	966	947	0.10
35	A"	956	937	0.04
36	A"	943	925	5.65
37	A"	894	876	0.19
38	A"	849	832	0.00
39	A"	762	747	0.01
40	A"	755	741	93.63
41	A"	719	705	1.69
42	A"	708	694	0.00
43	A"	590	579	1.14
44	A"	554	543	5.72
45	A"	415	407	0.00
46	A"	308	302	6.64
47	A"	162	159	1.34
48	A"	156	153	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31485.9 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 30868.8 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 B97D3/6-31G*

A	B	C
0.09428	0.04144	0.02879

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.022	-1.492
C2	-2.188	1.615
C3	2.297	-0.116
C4	0.789	-2.161
C5	1.395	0.959
C6	-0.505	-1.616
C7	0.000	0.935
C8	-0.894	-0.276
C9	-0.850	2.062
C10	-2.221	0.204
H11	2.902	-2.141
H12	-3.064	2.262
H13	3.356	0.154
H14	0.842	-3.252
H15	1.845	1.957
H16	-1.325	-2.341
H17	-0.516	3.097
H18	-3.112	-0.420

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2319	1.4030	1.4031	2.5294	2.5295	3.1586	3.1591	4.5691	4.5693	1.0936	6.3212	2.1187	2.1192	3.4531	3.4528	5.2436	5.2442
C2	5.2319		4.8078	4.8081	3.6429	3.6434	2.2912	2.2912	1.4105	1.4112	6.3255	1.0892	5.7327	5.7328	4.0474	4.0491	2.2345	2.2350
C3	1.4030	4.8078		2.5413	1.4032	3.1785	2.5264	3.1955	3.8276	4.5299	2.1130	5.8653	1.0922	3.4573	2.1217	4.2512	4.2705	5.4177
C4	1.4031	4.8081	2.5413		3.1783	1.4033	3.1948	2.5268	4.5298	3.8279	2.1134	5.8657	3.4570	1.0923	4.2512	2.1212	5.4174	4.2712
C5	2.5294	3.6429	1.4032	3.1783		3.2003	1.3956	2.6011	2.5018	3.6944	3.4463	4.6461	2.1189	4.2470	1.0946	4.2767	2.8678	4.7134
C6	2.5295	3.6434	3.1785	1.4033	3.2003		2.6008	1.3958	3.6945	2.5021	3.4467	4.6467	4.2470	2.1185	4.2765	1.0946	4.7134	2.8684
C7	3.1586	2.2912	2.5264	3.1948	1.3956	2.6008		1.5052	1.4117	2.3383	4.2286	3.3392	3.4452	4.2707	2.1091	3.5339	2.2227	3.3940
C8	3.1591	2.2912	3.1955	2.5268	2.6011	1.3958	1.5052		2.3383	1.4113	4.2293	3.3392	4.2714	3.4452	3.5338	2.1097	3.3941	2.2224
C9	4.5691	1.4105	3.8276	4.5298	2.5018	3.6945	1.4117	2.3383		2.3089	5.6339	2.2231	4.6182	5.5767	2.6972	4.4286	1.0878	3.3579
C10	4.5693	1.4112	4.5299	3.8279	3.6944	2.5021	2.3383	1.4113	2.3089		5.6342	2.2237	5.5770	4.6180	4.4278	2.6985	3.3581	1.0877
H11	1.0936	6.3255	2.1130	2.1134	3.4463	3.4467	4.2286	4.2293	5.6339	5.6342		7.4147	2.3395	2.3408	4.2317	4.2316	6.2542	6.2550
H12	6.3212	1.0892	5.8653	5.8657	4.6461	4.6467	3.3392	3.3392	2.2231	2.2237	7.4147		6.7570	6.7571	4.9187	4.9207	2.6819	2.6825
H13	2.1187	5.7327	1.0922	3.4570	2.1189	4.2470	3.4452	4.2714	4.6182	5.5770	2.3395	6.7570		4.2336	2.3518	5.3043	4.8628	6.4929
H14	2.1192	5.7328	3.4573	1.0923	4.2470	2.1185	4.2707	3.4452	5.5767	4.6180	2.3408	6.7571	4.2336		5.3046	2.3503	6.4925	4.8630
H15	3.4531	4.0474	2.1217	4.2512	1.0946	4.2765	2.1091	3.5338	2.6972	4.4278	4.2317	4.9187	2.3518	5.3046		5.3405	2.6216	5.4972
H16	3.4528	4.0491	4.2512	2.1212	4.2767	1.0946	3.5339	2.1097	4.4286	2.6985	4.2316	4.9207	5.3043	2.3503	5.3405		5.4981	2.6235
H17	5.2436	2.2345	4.2705	5.4174	2.8678	4.7134	2.2227	3.3941	1.0878	3.3581	6.2542	2.6819	4.8628	6.4925	2.6216	5.4981		4.3715
H18	5.2442	2.2350	5.4177	4.2712	4.7134	2.8684	3.3940	2.2224	3.3579	1.0877	6.2550	2.6825	6.4929	4.8630	5.4972	2.6235	4.3715

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	127.480	C1	C3	H13	120.793
C1	C4	C6	130.124	C1	C4	H14	110.408
C2	C9	C7	109.452	C2	C9	H17	130.208
C2	C10	C8	107.338	C2	C10	H18	122.503
C3	C1	C4	129.561	C3	C1	H11	119.699
C3	C5	C7	127.149	C3	C5	H15	112.222
C4	C1	H11	110.740	C4	C6	C8	129.613
C4	C6	H16	119.679	C5	C3	H13	111.727
C5	C7	C8	134.753	C5	C7	C9	123.989
C6	C4	H14	119.468	C6	C8	C7	121.320
C6	C8	C10	125.999	C7	C5	H15	120.628
C7	C8	C10	112.681	C7	C9	H17	120.341
C8	C6	H16	110.707	C8	C7	C9	101.258
C8	C10	H18	130.160	C9	C2	C10	109.272
C9	C2	H12	128.836	C10	C2	H12	121.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.149
3	C	-0.148
4	C	-0.148
5	C	-0.181
6	C	-0.181
7	C	0.115
8	C	0.115
9	C	-0.197
10	C	-0.198
11	H	0.140
12	H	0.133
13	H	0.137
14	H	0.137
15	H	0.142
16	H	0.142
17	H	0.128
18	H	0.128

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

	x	y	z	Total
	0.747	-0.550	0.000	0.928
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-50.704	0.297	0.000
y	0.297	-50.520	0.000
z	0.000	0.000	-62.171

Traceless
	x	y	z
x	5.641	0.297	0.000
y	0.297	5.918	0.000
z	0.000	0.000	-11.559

Polar
3z²-r²	-23.118
x²-y²	-0.185
xy	0.297
xz	0.000
yz	0.000

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

	x	y	z
x	23.384	-4.232	0.000
y	-4.232	20.770	0.000
z	0.000	0.000	4.945

<r²> (average value of r²) Å²

<r²>	368.627
(<r²>)^1/2	19.200

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)