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/TZVP

	hartrees
Energy at 0K	-385.701936
Energy at 298.15K	-385.709790
HF Energy	-385.701936
Nuclear repulsion energy	453.028734

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3179	3133	12.58
2	A₁	3152	3106	7.68
3	A₁	3119	3074	27.35
4	A₁	3090	3046	8.06
5	A₁	3080	3036	0.20
6	A₁	1596	1573	50.49
7	A₁	1546	1524	5.98
8	A₁	1453	1432	11.09
9	A₁	1386	1366	74.71
10	A₁	1277	1259	3.73
11	A₁	1221	1203	1.21
12	A₁	1062	1047	7.26
13	A₁	945	931	2.99
14	A₁	902	889	1.65
15	A₁	823	811	5.53
16	A₁	673	663	1.17
17	A₁	407	401	1.22
18	A₂	947	934	0.00
19	A₂	841	829	0.00
20	A₂	760	749	0.00
21	A₂	692	682	0.00
22	A₂	410	404	0.00
23	A₂	150	148	0.00
24	B₁	950	936	0.57
25	B₁	934	920	4.41
26	B₁	900	887	0.18
27	B₁	751	740	113.87
28	B₁	714	704	2.96
29	B₁	581	573	0.00
30	B₁	546	538	8.71
31	B₁	303	299	9.18
32	B₁	160	157	2.04
33	B₂	3170	3125	15.43
34	B₂	3110	3065	38.84
35	B₂	3082	3038	16.44
36	B₂	1609	1586	3.01
37	B₂	1504	1483	7.19
38	B₂	1460	1439	6.89
39	B₂	1402	1382	0.09
40	B₂	1333	1314	0.35
41	B₂	1301	1283	2.54
42	B₂	1228	1210	8.29
43	B₂	1170	1153	0.16
44	B₂	1046	1031	0.14
45	B₂	1035	1020	10.88
46	B₂	749	739	0.04
47	B₂	498	491	1.58
48	B₂	333	328	0.78

Unscaled Zero Point Vibrational Energy (zpe) 31289.4 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 30838.8 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/TZVP

A	B	C
0.09482	0.04169	0.02896

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.504
C2	0.000	2.712
C3	1.266	-1.912
C4	-1.266	-1.912
C5	1.596	-0.553
C6	-1.596	-0.553
C7	0.751	0.553
C8	-0.751	0.553
C9	1.152	1.903
C10	-1.152	1.903
H11	0.000	-3.594
H12	0.000	3.798
H13	2.109	-2.601
H14	-2.109	-2.601
H15	2.663	-0.323
H16	-2.663	-0.323
H17	2.179	2.249
H18	-2.179	2.249

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2162	1.3979	1.3979	2.5209	2.5209	3.1477	3.1477	4.5552	4.5552	1.0902	6.3017	2.1111	2.1111	3.4418	3.4418	5.2289	5.2289
C2	5.2162		4.7939	4.7939	3.6337	3.6337	2.2864	2.2864	1.4074	1.4074	6.3064	1.0855	5.7166	5.7166	4.0375	4.0375	2.2277	2.2277
C3	1.3979	4.7939		2.5322	1.3984	3.1680	2.5174	3.1846	3.8163	4.5163	2.1059	5.8478	1.0890	3.4447	2.1150	4.2376	4.2596	5.4019
C4	1.3979	4.7939	2.5322		3.1680	1.3984	3.1846	2.5174	4.5163	3.8163	2.1059	5.8478	3.4447	1.0890	4.2376	2.1150	5.4019	4.2596
C5	2.5209	3.6337	1.3984	3.1680		3.1913	1.3908	2.5941	2.4954	3.6848	3.4349	4.6335	2.1121	4.2333	1.0913	4.2644	2.8617	4.7008
C6	2.5209	3.6337	3.1680	1.3984	3.1913		2.5941	1.3908	3.6848	2.4954	3.4349	4.6335	4.2333	2.1121	4.2644	1.0913	4.7008	2.8617
C7	3.1477	2.2864	2.5174	3.1846	1.3908	2.5941		1.5026	1.4086	2.3335	4.2144	3.3308	3.4337	4.2576	2.1023	3.5244	2.2173	3.3860
C8	3.1477	2.2864	3.1846	2.5174	2.5941	1.3908	1.5026		2.3335	1.4086	4.2144	3.3308	4.2576	3.4337	3.5244	2.1023	3.3860	2.2173
C9	4.5552	1.4074	3.8163	4.5163	2.4954	3.6848	1.4086	2.3335		2.3033	5.6167	2.2171	4.6049	5.5606	2.6904	4.4163	1.0841	3.3487
C10	4.5552	1.4074	4.5163	3.8163	3.6848	2.4954	2.3335	1.4086	2.3033		5.6167	2.2171	5.5606	4.6049	4.4163	2.6904	3.3487	1.0841
H11	1.0902	6.3064	2.1059	2.1059	3.4349	3.4349	4.2144	4.2144	5.6167	5.6167		7.3919	2.3310	2.3310	4.2179	4.2179	6.2365	6.2365
H12	6.3017	1.0855	5.8478	5.8478	4.6335	4.6335	3.3308	3.3308	2.2171	2.2171	7.3919		6.7374	6.7374	4.9060	4.9060	2.6732	2.6732
H13	2.1111	5.7166	1.0890	3.4447	2.1121	4.2333	3.4337	4.2576	4.6049	5.5606	2.3310	6.7374		4.2177	2.3445	5.2874	4.8509	6.4740
H14	2.1111	5.7166	3.4447	1.0890	4.2333	2.1121	4.2576	3.4337	5.5606	4.6049	2.3310	6.7374	4.2177		5.2874	2.3445	6.4740	4.8509
H15	3.4418	4.0375	2.1150	4.2376	1.0913	4.2644	2.1023	3.5244	2.6904	4.4163	4.2179	4.9060	2.3445	5.2874		5.3251	2.6172	5.4825
H16	3.4418	4.0375	4.2376	2.1150	4.2644	1.0913	3.5244	2.1023	4.4163	2.6904	4.2179	4.9060	5.2874	2.3445	5.3251		5.4825	2.6172
H17	5.2289	2.2277	4.2596	5.4019	2.8617	4.7008	2.2173	3.3860	1.0841	3.3487	6.2365	2.6732	4.8509	6.4740	2.6172	5.4825		4.3582
H18	5.2289	2.2277	5.4019	4.2596	4.7008	2.8617	3.3860	2.2173	3.3487	1.0841	6.2365	2.6732	6.4740	4.8509	5.4825	2.6172	4.3582

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.711	C1	C3	H13	115.622
C1	C4	C6	128.711	C1	C4	H14	115.622
C2	C9	C7	108.574	C2	C9	H17	126.301
C2	C10	C8	108.574	C2	C10	H18	126.301
C3	C1	C4	129.838	C3	C1	H11	115.081
C3	C5	C7	128.989	C3	C5	H15	115.767
C4	C1	H11	115.081	C4	C6	C8	128.989
C4	C6	H16	115.767	C5	C3	H13	115.668
C5	C7	C8	127.381	C5	C7	C9	126.106
C6	C4	H14	115.668	C6	C8	C7	127.381
C6	C8	C10	126.106	C7	C5	H15	115.244
C7	C8	C10	106.514	C7	C9	H17	125.126
C8	C6	H16	115.244	C8	C7	C9	106.514
C8	C10	H18	125.126	C9	C2	C10	109.825
C9	C2	H12	125.087	C10	C2	H12	125.087

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.016
2	C	-0.078
3	C	-0.131
4	C	-0.131
5	C	-0.052
6	C	-0.052
7	C	0.018
8	C	0.018
9	C	-0.119
10	C	-0.119
11	H	0.093
12	H	0.074
13	H	0.091
14	H	0.091
15	H	0.084
16	H	0.084
17	H	0.071
18	H	0.071

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	-0.950	0.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-63.991	0.000	0.000
y	0.000	-51.376	0.000
z	0.000	0.000	-52.215

Traceless
	x	y	z
x	-12.195	0.000	0.000
y	0.000	6.727	0.000
z	0.000	0.000	5.468

Polar
3z²-r²	10.936
x²-y²	-12.614
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	8.580	0.000	0.000
y	0.000	18.957	0.000
z	0.000	0.000	28.390

<r²> (average value of r²) Å²

<r²>	367.529
(<r²>)^1/2	19.171

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-385.701970
Energy at 298.15K	-385.709826
HF Energy	-385.701970
Nuclear repulsion energy	453.015360

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	3134	12.71
2	A'	3171	3125	15.46
3	A'	3153	3107	7.63
4	A'	3120	3075	27.41
5	A'	3111	3066	37.28
6	A'	3090	3046	7.90
7	A'	3081	3037	17.79
8	A'	3080	3036	0.63
9	A'	1609	1586	3.02
10	A'	1597	1574	50.65
11	A'	1547	1524	5.76
12	A'	1505	1483	7.26
13	A'	1461	1440	6.80
14	A'	1454	1433	11.11
15	A'	1402	1382	0.10
16	A'	1387	1367	74.71
17	A'	1333	1314	0.32
18	A'	1301	1283	2.56
19	A'	1278	1259	3.62
20	A'	1228	1210	8.40
21	A'	1221	1204	1.20
22	A'	1170	1153	0.14
23	A'	1063	1048	7.28
24	A'	1046	1031	0.12
25	A'	1035	1020	10.80
26	A'	945	931	3.06
27	A'	903	890	1.62
28	A'	824	813	5.50
29	A'	750	739	0.04
30	A'	673	663	1.15
31	A'	499	491	1.58
32	A'	407	401	1.21
33	A'	334	330	0.78
34	A"	950	936	0.42
35	A"	946	933	0.00
36	A"	933	919	4.59
37	A"	900	887	0.17
38	A"	842	830	0.00
39	A"	759	748	0.75
40	A"	750	739	113.45
41	A"	713	703	2.27
42	A"	692	682	0.00
43	A"	581	573	0.00
44	A"	546	538	8.66
45	A"	410	404	0.00
46	A"	303	298	9.15
47	A"	160	158	2.08
48	A"	150	148	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31294.3 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 30843.7 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/TZVP

A	B	C
0.09481	0.04168	0.02896

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.017	-1.484
C2	-2.185	1.607
C3	2.290	-0.112
C4	0.790	-2.153
C5	1.390	0.958
C6	-0.500	-1.613
C7	0.000	0.932
C8	-0.891	-0.278
C9	-0.851	2.055
C10	-2.216	0.200
H11	2.896	-2.129
H12	-3.059	2.250
H13	3.345	0.158
H14	0.846	-3.240
H15	1.837	1.954
H16	-1.317	-2.337
H17	-0.521	3.088
H18	-3.103	-0.423

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2161	1.3980	1.3981	2.5208	2.5209	3.1475	3.1480	4.5553	4.5553	1.0903	6.3016	2.1111	2.1116	3.4421	3.4418	5.2286	5.2289
C2	5.2161		4.7938	4.7942	3.6334	3.6339	2.2863	2.2863	1.4067	1.4075	6.3064	1.0855	5.7166	5.7167	4.0367	4.0384	2.2274	2.2279
C3	1.3980	4.7938		2.5327	1.3985	3.1685	2.5174	3.1853	3.8167	4.5166	2.1058	5.8478	1.0889	3.4454	2.1153	4.2381	4.2594	5.4021
C4	1.3981	4.7942	2.5327		3.1683	1.3985	3.1848	2.5179	4.5167	3.8168	2.1061	5.8482	3.4450	1.0890	4.2381	2.1149	5.4020	4.2599
C5	2.5208	3.6334	1.3985	3.1683		3.1914	1.3906	2.5944	2.4956	3.6848	3.4348	4.6332	2.1124	4.2336	1.0914	4.2647	2.8614	4.7007
C6	2.5209	3.6339	3.1685	1.3985	3.1914		2.5942	1.3910	3.6849	2.4958	3.4351	4.6338	4.2336	2.1120	4.2645	1.0914	4.7008	2.8618
C7	3.1475	2.2863	2.5174	3.1848	1.3906	2.5942		1.5028	1.4089	2.3335	4.2143	3.3308	3.4338	4.2577	2.1020	3.5247	2.2173	3.3859
C8	3.1480	2.2863	3.1853	2.5179	2.5944	1.3910	1.5028		2.3334	1.4084	4.2149	3.3307	4.2583	3.4339	3.5245	2.1028	3.3859	2.2169
C9	4.5553	1.4067	3.8167	4.5167	2.4956	3.6849	1.4089	2.3334		2.3029	5.6169	2.2164	4.6055	5.5608	2.6902	4.4168	1.0842	3.3482
C10	4.5553	1.4075	4.5166	3.8168	3.6848	2.4958	2.3335	1.4084	2.3029		5.6170	2.2171	5.5609	4.6052	4.4160	2.6914	3.3485	1.0841
H11	1.0903	6.3064	2.1058	2.1061	3.4348	3.4351	4.2143	4.2149	5.6169	5.6170		7.3919	2.3305	2.3317	4.2181	4.2179	6.2361	6.2367
H12	6.3016	1.0855	5.8478	5.8482	4.6332	4.6338	3.3308	3.3307	2.2164	2.2171	7.3919		6.7375	6.7377	4.9051	4.9070	2.6729	2.6735
H13	2.1111	5.7166	1.0889	3.4450	2.1124	4.2336	3.4338	4.2583	4.6055	5.5609	2.3305	6.7375		4.2181	2.3454	5.2876	4.8509	6.4742
H14	2.1116	5.7167	3.4454	1.0890	4.2336	2.1120	4.2577	3.4339	5.5608	4.6052	2.3317	6.7377	4.2181		5.2880	2.3439	6.4740	4.8509
H15	3.4421	4.0367	2.1153	4.2381	1.0914	4.2645	2.1020	3.5245	2.6902	4.4160	4.2181	4.9051	2.3454	5.2880		5.3254	2.6163	5.4820
H16	3.4418	4.0384	4.2381	2.1149	4.2647	1.0914	3.5247	2.1028	4.4168	2.6914	4.2179	4.9070	5.2876	2.3439	5.3254		5.4829	2.6180
H17	5.2286	2.2274	4.2594	5.4020	2.8614	4.7008	2.2173	3.3859	1.0842	3.3485	6.2361	2.6729	4.8509	6.4740	2.6163	5.4829		4.3580
H18	5.2289	2.2279	5.4021	4.2599	4.7007	2.8618	3.3859	2.2169	3.3482	1.0841	6.2367	2.6735	6.4742	4.8509	5.4820	2.6180	4.3580

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.688	C1	C3	H13	115.613
C1	C4	C6	128.692	C1	C4	H14	115.654
C2	C9	C7	108.589	C2	C9	H17	126.323
C2	C10	C8	108.572	C2	C10	H18	126.321
C3	C1	C4	129.862	C3	C1	H11	115.055
C3	C5	C7	128.998	C3	C5	H15	115.782
C4	C1	H11	115.083	C4	C6	C8	129.006
C4	C6	H16	115.736	C5	C3	H13	115.699
C5	C7	C8	127.402	C5	C7	C9	126.110
C6	C4	H14	115.654	C6	C8	C7	127.353
C6	C8	C10	126.133	C7	C5	H15	115.220
C7	C8	C10	106.514	C7	C9	H17	125.087
C8	C6	H16	115.258	C8	C7	C9	106.487
C8	C10	H18	125.106	C9	C2	C10	109.837
C9	C2	H12	125.080	C10	C2	H12	125.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.078
3	C	-0.131
4	C	-0.132
5	C	-0.051
6	C	-0.051
7	C	0.019
8	C	0.017
9	C	-0.119
10	C	-0.119
11	H	0.093
12	H	0.074
13	H	0.091
14	H	0.091
15	H	0.084
16	H	0.084
17	H	0.071
18	H	0.071

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

	x	y	z	Total
	0.765	-0.563	0.000	0.950
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-51.921	0.402	0.000
y	0.402	-51.670	0.000
z	0.000	0.000	-63.991

Traceless
	x	y	z
x	5.910	0.402	0.000
y	0.402	6.286	0.000
z	0.000	0.000	-12.196

Polar
3z²-r²	-24.391
x²-y²	-0.251
xy	0.402
xz	0.000
yz	0.000

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

	x	y	z
x	25.079	-4.501	0.000
y	-4.501	22.269	0.000
z	0.000	0.000	8.581

<r²> (average value of r²) Å²

<r²>	367.554
(<r²>)^1/2	19.172

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)