CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-385.833159
Energy at 298.15K	-385.841661
HF Energy	-385.833159
Nuclear repulsion energy	454.065742

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3102	0.00
2	A_g	3192	3068	0.00
3	A_g	1625	1562	0.00
4	A_g	1492	1434	0.00
5	A_g	1442	1386	0.00
6	A_g	1205	1158	0.00
7	A_g	1049	1009	0.00
8	A_g	770	740	0.00
9	A_g	520	500	0.00
10	A_u	1032	992	0.00
11	A_u	882	847	0.00
12	A_u	651	626	0.00
13	A_u	192	185	0.00
14	B_1g	995	956	0.00
15	B_1g	758	728	0.00
16	B_1g	403	387	0.00
17	B_1u	3209	3084	79.23
18	B_1u	3186	3062	5.14
19	B_1u	1642	1578	4.52
20	B_1u	1421	1366	6.68
21	B_1u	1308	1258	8.39
22	B_1u	1156	1112	9.87
23	B_1u	811	779	0.00
24	B_1u	366	352	1.46
25	B_2g	1040	1000	0.00
26	B_2g	937	901	0.00
27	B_2g	815	783	0.00
28	B_2g	491	472	0.00
29	B_2u	3226	3100	71.10
30	B_2u	3189	3065	1.62
31	B_2u	1552	1492	12.47
32	B_2u	1415	1360	2.03
33	B_2u	1248	1199	3.24
34	B_2u	1202	1156	1.62
35	B_2u	1035	995	10.09
36	B_2u	640	615	3.58
37	B_3g	3207	3082	0.00
38	B_3g	3184	3060	0.00
39	B_3g	1682	1617	0.00
40	B_3g	1490	1432	0.00
41	B_3g	1287	1238	0.00
42	B_3g	1182	1136	0.00
43	B_3g	955	918	0.00
44	B_3g	521	500	0.00
45	B_3u	1020	981	9.38
46	B_3u	830	798	177.33
47	B_3u	500	480	29.55
48	B_3u	181	174	3.40

Unscaled Zero Point Vibrational Energy (zpe) 32680.8 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 31412.8 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 B3LYP/LANL2DZ

A	B	C
0.10249	0.04046	0.02901

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.252	1.414
C2	2.452	0.714
C3	2.452	-0.714
C4	1.252	-1.414
C5	-1.252	-1.414
C6	-2.452	-0.714
C7	-2.452	0.714
C8	-1.252	1.414
C9	0.000	0.721
C10	0.000	-0.721
H11	1.251	2.502
H12	3.398	1.249
H13	3.398	-1.249
H14	1.251	-2.502
H15	-1.251	-2.502
H16	-3.398	-1.249
H17	-3.398	1.249
H18	-1.251	2.502

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3888	2.4432	2.8281	3.7774	4.2718	3.7693	2.5041	1.4312	2.4749	1.0884	2.1526	3.4205	3.9165	4.6478	5.3591	4.6534	2.7291
C2	1.3888		1.4287	2.4432	4.2718	5.1073	4.9034	3.7693	2.4517	2.8409	2.1540	1.0874	2.1799	3.4337	4.9045	6.1708	5.8744	4.1114
C3	2.4432	1.4287		1.3888	3.7693	4.9034	5.1073	4.2718	2.8409	2.4517	3.4337	2.1799	1.0874	2.1540	4.1114	5.8744	6.1708	4.9045
C4	2.8281	2.4432	1.3888		2.5041	3.7693	4.2718	3.7774	2.4749	1.4312	3.9165	3.4205	2.1526	1.0884	2.7291	4.6534	5.3591	4.6478
C5	3.7774	4.2718	3.7693	2.5041		1.3888	2.4432	2.8281	2.4749	1.4312	4.6478	5.3591	4.6534	2.7291	1.0884	2.1526	3.4205	3.9165
C6	4.2718	5.1073	4.9034	3.7693	1.3888		1.4287	2.4432	2.8409	2.4517	4.9045	6.1708	5.8744	4.1114	2.1540	1.0874	2.1799	3.4337
C7	3.7693	4.9034	5.1073	4.2718	2.4432	1.4287		1.3888	2.4517	2.8409	4.1114	5.8744	6.1708	4.9045	3.4337	2.1799	1.0874	2.1540
C8	2.5041	3.7693	4.2718	3.7774	2.8281	2.4432	1.3888		1.4312	2.4749	2.7291	4.6534	5.3591	4.6478	3.9165	3.4205	2.1526	1.0884
C9	1.4312	2.4517	2.8409	2.4749	2.4749	2.8409	2.4517	1.4312		1.4416	2.1767	3.4392	3.9281	3.4573	3.4573	3.9281	3.4392	2.1767
C10	2.4749	2.8409	2.4517	1.4312	1.4312	2.4517	2.8409	2.4749	1.4416		3.4573	3.9281	3.4392	2.1767	2.1767	3.4392	3.9281	3.4573
H11	1.0884	2.1540	3.4337	3.9165	4.6478	4.9045	4.1114	2.7291	2.1767	3.4573		2.4866	4.3230	5.0048	5.5950	5.9740	4.8149	2.5012
H12	2.1526	1.0874	2.1799	3.4205	5.3591	6.1708	5.8744	4.6534	3.4392	3.9281	2.4866		2.4986	4.3230	5.9740	7.2414	6.7967	4.8149
H13	3.4205	2.1799	1.0874	2.1526	4.6534	5.8744	6.1708	5.3591	3.9281	3.4392	4.3230	2.4986		2.4866	4.8149	6.7967	7.2414	5.9740
H14	3.9165	3.4337	2.1540	1.0884	2.7291	4.1114	4.9045	4.6478	3.4573	2.1767	5.0048	4.3230	2.4866		2.5012	4.8149	5.9740	5.5950
H15	4.6478	4.9045	4.1114	2.7291	1.0884	2.1540	3.4337	3.9165	3.4573	2.1767	5.5950	5.9740	4.8149	2.5012		2.4866	4.3230	5.0048
H16	5.3591	6.1708	5.8744	4.6534	2.1526	1.0874	2.1799	3.4205	3.9281	3.4392	5.9740	7.2414	6.7967	4.8149	2.4866		2.4986	4.3230
H17	4.6534	5.8744	6.1708	5.3591	3.4205	2.1799	1.0874	2.1526	3.4392	3.9281	4.8149	6.7967	7.2414	5.9740	4.3230	2.4986		2.4866
H18	2.7291	4.1114	4.9045	4.6478	3.9165	3.4337	2.1540	1.0884	2.1767	3.4573	2.5012	4.8149	5.9740	5.5950	5.0048	4.3230	2.4866

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.254	C1	C2	H12	120.277
C1	C9	C8	122.055	C1	C9	C10	118.973
C2	C1	C9	120.773	C2	C1	H11	120.331
C2	C3	C4	120.254	C2	C3	H13	119.469
C3	C2	H12	119.469	C3	C4	C10	120.773
C3	C4	H14	120.331	C4	C3	H13	120.277
C4	C10	C5	122.055	C4	C10	C9	118.973
C5	C6	C7	120.254	C5	C6	H16	120.277
C5	C10	C9	118.973	C6	C5	C10	120.773
C6	C5	H15	120.331	C6	C7	C8	120.254
C6	C7	H17	119.469	C7	C6	H16	119.469
C7	C8	C9	120.773	C7	C8	H18	120.331
C8	C7	H17	120.277	C8	C9	C10	118.973
C9	C1	H11	118.895	C9	C8	H18	118.895
C10	C4	H14	118.895	C10	C5	H15	118.895

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.395
2	C	-0.230
3	C	-0.230
4	C	-0.395
5	C	-0.395
6	C	-0.230
7	C	-0.230
8	C	-0.395
9	C	0.354
10	C	0.354
11	H	0.228
12	H	0.221
13	H	0.221
14	H	0.228
15	H	0.228
16	H	0.221
17	H	0.221
18	H	0.228

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.523	0.000	0.000
y	0.000	-50.214	0.000
z	0.000	0.000	-50.229

Traceless
	x	y	z
x	-14.302	0.000	0.000
y	0.000	7.162	0.000
z	0.000	0.000	7.139

Polar
3z²-r²	14.278
x²-y²	-14.309
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	5.982	0.000	0.000
y	0.000	22.826	0.000
z	0.000	0.000	16.136

<r²> (average value of r²) Å²

<r²>	366.442
(<r²>)^1/2	19.143

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/LANL2DZ

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 (naphthalene)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)