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 B3LYP/TZVP

	hartrees
Energy at 0K	-385.962472
Energy at 298.15K	-385.970555
HF Energy	-385.962472
Nuclear repulsion energy	454.631467

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3230	3119	8.47
2	A₁	3205	3094	6.07
3	A₁	3173	3063	19.80
4	A₁	3146	3037	6.55
5	A₁	3136	3028	0.09
6	A₁	1629	1573	62.91
7	A₁	1581	1527	5.05
8	A₁	1489	1437	14.15
9	A₁	1421	1372	98.93
10	A₁	1300	1255	3.64
11	A₁	1247	1204	0.86
12	A₁	1084	1047	7.59
13	A₁	963	930	3.19
14	A₁	920	889	2.52
15	A₁	835	806	6.62
16	A₁	681	657	1.21
17	A₁	414	400	1.50
18	A₂	987	953	0.00
19	A₂	873	843	0.00
20	A₂	793	766	0.00
21	A₂	708	684	0.00
22	A₂	426	411	0.00
23	A₂	160	154	0.00
24	B₁	992	957	0.15
25	B₁	972	939	5.34
26	B₁	943	911	0.15
27	B₁	780	753	124.54
28	B₁	740	715	4.94
29	B₁	601	580	0.00
30	B₁	566	547	8.71
31	B₁	318	307	9.70
32	B₁	170	165	2.01
33	B₂	3222	3110	10.35
34	B₂	3165	3055	28.92
35	B₂	3138	3029	12.47
36	B₂	1642	1586	4.03
37	B₂	1529	1476	8.26
38	B₂	1493	1442	8.97
39	B₂	1431	1381	0.01
40	B₂	1340	1294	1.49
41	B₂	1328	1282	2.35
42	B₂	1244	1201	7.50
43	B₂	1189	1147	0.34
44	B₂	1068	1031	1.19
45	B₂	1026	991	12.93
46	B₂	747	721	0.35
47	B₂	501	483	2.00
48	B₂	341	329	0.82

Unscaled Zero Point Vibrational Energy (zpe) 31943.2 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 30837.9 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 B3LYP/TZVP

A	B	C
0.09547	0.04198	0.02916

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_2v

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	-2.497
C2	0.000	2.704
C3	1.263	-1.907
C4	-1.263	-1.907
C5	1.592	-0.552
C6	-1.592	-0.552
C7	0.748	0.552
C8	-0.748	0.552
C9	1.147	1.899
C10	-1.147	1.899
H11	0.000	-3.583
H12	0.000	3.786
H13	2.102	-2.595
H14	-2.102	-2.595
H15	2.654	-0.323
H16	-2.654	-0.323
H17	2.170	2.244
H18	-2.170	2.244

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2006	1.3942	1.3942	2.5133	2.5133	3.1388	3.1388	4.5425	4.5425	1.0860	6.2825	2.1039	2.1039	3.4308	3.4308	5.2141	5.2141
C2	5.2006		4.7807	4.7807	3.6238	3.6238	2.2783	2.2783	1.4016	1.4016	6.2866	1.0819	5.7006	5.7006	4.0253	4.0253	2.2186	2.2186
C3	1.3942	4.7807		2.5267	1.3944	3.1603	2.5121	3.1763	3.8072	4.5046	2.0987	5.8312	1.0846	3.4346	2.1081	4.2256	4.2490	5.3872
C4	1.3942	4.7807	2.5267		3.1603	1.3944	3.1763	2.5121	4.5046	3.8072	2.0987	5.8312	3.4346	1.0846	4.2256	2.1081	5.3872	4.2490
C5	2.5133	3.6238	1.3944	3.1603		3.1833	1.3891	2.5865	2.4902	3.6748	3.4236	4.6203	2.1062	4.2209	1.0868	4.2518	2.8551	4.6872
C6	2.5133	3.6238	3.1603	1.3944	3.1833		2.5865	1.3891	3.6748	2.4902	3.4236	4.6203	4.2209	2.1062	4.2518	1.0868	4.6872	2.8551
C7	3.1388	2.2783	2.5121	3.1763	1.3891	2.5865		1.4955	1.4048	2.3247	4.2016	3.3194	3.4258	4.2452	2.0972	3.5123	2.2110	3.3734
C8	3.1388	2.2783	3.1763	2.5121	2.5865	1.3891	1.4955		2.3247	1.4048	4.2016	3.3194	4.2452	3.4258	3.5123	2.0972	3.3734	2.2110
C9	4.5425	1.4016	3.8072	4.5046	2.4902	3.6748	1.4048	2.3247		2.2943	5.6001	2.2085	4.5940	5.5451	2.6841	4.4025	1.0801	3.3355
C10	4.5425	1.4016	4.5046	3.8072	3.6748	2.4902	2.3247	1.4048	2.2943		5.6001	2.2085	5.5451	4.5940	4.4025	2.6841	3.3355	1.0801
H11	1.0860	6.2866	2.0987	2.0987	3.4236	3.4236	4.2016	4.2016	5.6001	5.6001		7.3685	2.3221	2.3221	4.2038	4.2038	6.2180	6.2180
H12	6.2825	1.0819	5.8312	5.8312	4.6203	4.6203	3.3194	3.3194	2.2085	2.2085	7.3685		6.7181	6.7181	4.8911	4.8911	2.6622	2.6622
H13	2.1039	5.7006	1.0846	3.4346	2.1062	4.2209	3.4258	4.2452	4.5940	5.5451	2.3221	6.7181		4.2032	2.3387	5.2707	4.8399	6.4552
H14	2.1039	5.7006	3.4346	1.0846	4.2209	2.1062	4.2452	3.4258	5.5451	4.5940	2.3221	6.7181	4.2032		5.2707	2.3387	6.4552	4.8399
H15	3.4308	4.0253	2.1081	4.2256	1.0868	4.2518	2.0972	3.5123	2.6841	4.4025	4.2038	4.8911	2.3387	5.2707		5.3080	2.6120	5.4648
H16	3.4308	4.0253	4.2256	2.1081	4.2518	1.0868	3.5123	2.0972	4.4025	2.6841	4.2038	4.8911	5.2707	2.3387	5.3080		5.4648	2.6120
H17	5.2141	2.2186	4.2490	5.3872	2.8551	4.6872	2.2110	3.3734	1.0801	3.3355	6.2180	2.6622	4.8399	6.4552	2.6120	5.4648		4.3408
H18	5.2141	2.2186	5.3872	4.2490	4.6872	2.8551	3.3734	2.2110	3.3355	1.0801	6.2180	2.6622	6.4552	4.8399	5.4648	2.6120	4.3408

picture of Azulene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	128.645	C1	C3	H13	115.584
C1	C4	C6	128.645	C1	C4	H14	115.584
C2	C9	C7	108.551	C2	C9	H17	126.266
C2	C10	C8	108.551	C2	C10	H18	126.266
C3	C1	C4	129.946	C3	C1	H11	115.027
C3	C5	C7	128.972	C3	C5	H15	115.784
C4	C1	H11	115.027	C4	C6	C8	128.972
C4	C6	H16	115.784	C5	C3	H13	115.771
C5	C7	C8	127.410	C5	C7	C9	126.071
C6	C4	H14	115.771	C6	C8	C7	127.410
C6	C8	C10	126.071	C7	C5	H15	115.244
C7	C8	C10	106.519	C7	C9	H17	125.183
C8	C6	H16	115.244	C8	C7	C9	106.519
C8	C10	H18	125.183	C9	C2	C10	109.860
C9	C2	H12	125.070	C10	C2	H12	125.070

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.027
2	C	-0.110
3	C	-0.155
4	C	-0.155
5	C	-0.016
6	C	-0.016
7	C	-0.067
8	C	-0.067
9	C	-0.121
10	C	-0.121
11	H	0.116
12	H	0.103
13	H	0.112
14	H	0.112
15	H	0.110
16	H	0.110
17	H	0.097
18	H	0.097

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	-1.088	1.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.572	0.000	0.000
y	0.000	-51.567	0.000
z	0.000	0.000	-52.592

Traceless
	x	y	z
x	-12.492	0.000	0.000
y	0.000	7.015	0.000
z	0.000	0.000	5.478

Polar
3z²-r²	10.955
x²-y²	-13.005
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	8.516	0.000	0.000
y	0.000	18.569	0.000
z	0.000	0.000	27.893

<r²> (average value of r²) Å²

<r²>	365.460
(<r²>)^1/2	19.117

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-385.962494
Energy at 298.15K	-385.970573
HF Energy	-385.962494
Nuclear repulsion energy	454.612267

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3230	3118	8.42
2	A'	3221	3110	10.45
3	A'	3204	3093	6.05
4	A'	3173	3063	19.92
5	A'	3165	3055	29.01
6	A'	3146	3037	6.39
7	A'	3138	3029	12.43
8	A'	3136	3028	0.19
9	A'	1643	1586	4.05
10	A'	1630	1573	62.10
11	A'	1582	1527	5.14
12	A'	1530	1477	8.26
13	A'	1493	1442	8.80
14	A'	1489	1437	14.45
15	A'	1431	1382	0.06
16	A'	1420	1371	98.14
17	A'	1340	1294	1.45
18	A'	1328	1282	2.33
19	A'	1301	1256	3.50
20	A'	1247	1204	0.94
21	A'	1243	1200	7.52
22	A'	1189	1148	0.36
23	A'	1084	1046	7.60
24	A'	1068	1031	1.11
25	A'	1026	991	12.88
26	A'	963	930	3.25
27	A'	920	889	2.45
28	A'	835	806	6.62
29	A'	747	721	0.35
30	A'	681	657	1.25
31	A'	501	484	2.00
32	A'	415	400	1.50
33	A'	341	329	0.83
34	A"	991	957	0.07
35	A"	986	952	0.00
36	A"	970	936	5.55
37	A"	941	909	0.12
38	A"	874	843	0.00
39	A"	792	765	0.37
40	A"	778	751	125.03
41	A"	739	714	3.59
42	A"	708	683	0.00
43	A"	601	580	0.00
44	A"	566	546	8.68
45	A"	425	410	0.00
46	A"	317	306	9.73
47	A"	170	164	2.07
48	A"	160	155	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31937.3 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 30832.3 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 B3LYP/TZVP

A	B	C
0.09548	0.04197	0.02915

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	2.152	-1.307
C2	-2.195	1.619
C3	2.333	-0.095
C4	0.799	-2.128
C5	1.232	1.039
C6	-0.365	-1.740
C7	0.000	0.882
C8	-0.933	-0.284
C9	-1.053	2.082
C10	-2.131	0.032
H11	3.004	-1.973
H12	-3.135	2.149
H13	3.336	0.318
H14	1.003	-3.189
H15	1.666	2.031
H16	-1.170	-2.460
H17	-0.715	3.103
H18	-3.016	-0.581

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		5.2393	1.2254	1.5829	2.5196	2.5543	3.0693	3.2499	4.6648	4.4868	1.0822	6.3156	2.0100	2.2053	3.3725	3.5163	5.2598	5.2190
C2	5.2393		4.8410	4.7958	3.4750	3.8245	2.3150	2.2834	1.2317	1.5883	6.3193	1.0791	5.6811	5.7745	3.8824	4.2055	2.0952	2.3481
C3	1.2254	4.8410		2.5471	1.5805	3.1603	2.5291	3.2715	4.0260	4.4654	1.9949	5.9100	1.0842	3.3681	2.2276	4.2266	4.4179	5.3714
C4	1.5829	4.7958	2.5471		3.1963	1.2272	3.1142	2.5295	4.5999	3.6396	2.2110	5.8105	3.5238	1.0808	4.2481	1.9965	5.4456	4.1170
C5	2.5196	3.4750	1.5805	3.1963		3.2049	1.2415	2.5370	2.5121	3.5098	3.4951	4.5052	2.2240	4.2343	1.0827	4.2436	2.8375	4.5463
C6	2.5543	3.8245	3.1603	1.2272	3.2049		2.6471	1.5622	3.8837	2.5010	3.3779	4.7737	4.2345	1.9936	4.2829	1.0797	4.8553	2.8933
C7	3.0693	2.3150	2.5291	3.1142	1.2415	2.6471		1.4936	1.5972	2.2940	4.1447	3.3810	3.3829	4.1930	2.0236	3.5407	2.3333	3.3523
C8	3.2499	2.2834	3.2715	2.5295	2.5370	1.5622	1.4936		2.3699	1.2387	4.2843	3.2812	4.3108	3.4911	3.4805	2.1884	3.3942	2.1044
C9	4.6648	1.2317	4.0260	4.5999	2.5121	3.8837	1.5972	2.3699		2.3163	5.7372	2.0823	4.7305	5.6588	2.7199	4.5438	1.0749	3.3084
C10	4.4868	1.5883	4.4654	3.6396	3.5098	2.5010	2.2940	1.2387	2.3163		5.5126	2.3428	5.4736	4.4941	4.2906	2.6705	3.3814	1.0769
H11	1.0822	6.3193	1.9949	2.2110	3.4951	3.3779	4.1447	4.2843	5.7372	5.5126		7.3945	2.3149	2.3416	4.2217	4.2026	6.2932	6.1798
H12	6.3156	1.0791	5.9100	5.8105	4.5052	4.7737	3.3810	3.2812	2.0823	2.3428	7.3945		6.7243	6.7539	4.8022	5.0097	2.6007	2.7317
H13	2.0100	5.6811	1.0842	3.5238	2.2240	4.2345	3.3829	4.3108	4.7305	5.4736	2.3149	6.7243		4.2118	2.3919	5.2929	4.9160	6.4152
H14	2.2053	5.7745	3.3681	1.0808	4.2343	1.9936	4.1930	3.4911	5.6588	4.4941	2.3416	6.7539	4.2118		5.2618	2.2924	6.5227	4.7920
H15	3.3725	3.8824	2.2276	4.2481	1.0827	4.2829	2.0236	3.4805	2.7199	4.2906	4.2217	4.8022	2.3919	5.2618		5.3110	2.6117	5.3613
H16	3.5163	4.2055	4.2266	1.9965	4.2436	1.0797	3.5407	2.1884	4.5438	2.6705	4.2026	5.0097	5.2929	2.2924	5.3110		5.5813	2.6345
H17	5.2598	2.0952	4.4179	5.4456	2.8375	4.8553	2.3333	3.3942	1.0749	3.3814	6.2932	2.6007	4.9160	6.5227	2.6117	5.5813		4.3431
H18	5.2190	2.3481	5.3714	4.1170	4.5463	2.8933	3.3523	2.1044	3.3084	1.0769	6.1798	2.7317	6.4152	4.7920	5.3613	2.6345	4.3431

picture of Azulene state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C5	127.329	C1	C3	H13	120.866
C1	C4	C6	130.301	C1	C4	H14	110.351
C2	C9	C7	109.159	C2	C9	H17	130.439
C2	C10	C8	107.098	C2	C10	H18	122.356
C3	C1	C4	129.757	C3	C1	H11	119.525
C3	C5	C7	126.914	C3	C5	H15	112.177
C4	C1	H11	110.718	C4	C6	C8	129.744
C4	C6	H16	119.733	C5	C3	H13	111.805
C5	C7	C8	135.918	C5	C7	C9	124.009
C6	C4	H14	119.348	C6	C8	C7	120.037
C6	C8	C10	126.094	C7	C5	H15	120.910
C7	C8	C10	113.869	C7	C9	H17	120.402
C8	C6	H16	110.523	C8	C7	C9	100.073
C8	C10	H18	130.546	C9	C2	C10	109.802
C9	C2	H12	128.497	C10	C2	H12	121.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.026
2	C	-0.110
3	C	-0.156
4	C	-0.156
5	C	-0.015
6	C	-0.015
7	C	-0.068
8	C	-0.067
9	C	-0.122
10	C	-0.122
11	H	0.116
12	H	0.103
13	H	0.112
14	H	0.112
15	H	0.109
16	H	0.110
17	H	0.097
18	H	0.097

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

	x	y	z	Total
	0.872	-0.642	0.000	1.083
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.224	0.481	0.000
y	0.481	-51.928	0.000
z	0.000	0.000	-64.571

Traceless
	x	y	z
x	6.026	0.481	0.000
y	0.481	6.469	0.000
z	0.000	0.000	-12.495

Polar
3z²-r²	-24.989
x²-y²	-0.295
xy	0.481
xz	0.000
yz	0.000

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

	x	y	z
x	24.611	-4.455	0.000
y	-4.455	21.852	0.000
z	0.000	0.000	8.517

<r²> (average value of r²) Å²

<r²>	365.510
(<r²>)^1/2	19.118

All results from a given calculation for C₁₀H₈ (Azulene)

using model chemistry: B3LYP/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: B3LYP/TZVP

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for C₁₀H₈ (Azulene)