CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-385.585379
Energy at 298.15K	-385.593865
HF Energy	-385.585379
Nuclear repulsion energy	460.030957

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3211	3086	0.00
2	A_g	3185	3061	0.00
3	A_g	1639	1575	0.00
4	A_g	1498	1440	0.00
5	A_g	1432	1376	0.00
6	A_g	1183	1137	0.00
7	A_g	1057	1016	0.00
8	A_g	784	753	0.00
9	A_g	522	502	0.00
10	A_u	1003	964	0.00
11	A_u	858	825	0.00
12	A_u	643	618	0.00
13	A_u	188	181	0.00
14	B_1g	971	933	0.00
15	B_1g	735	706	0.00
16	B_1g	399	383	0.00
17	B_1u	3198	3074	47.32
18	B_1u	3179	3056	5.49
19	B_1u	1662	1597	4.20
20	B_1u	1422	1367	5.90
21	B_1u	1293	1243	6.45
22	B_1u	1155	1110	5.47
23	B_1u	812	780	0.20
24	B_1u	362	348	1.37
25	B_2g	1010	970	0.00
26	B_2g	910	875	0.00
27	B_2g	797	766	0.00
28	B_2g	481	462	0.00
29	B_2u	3210	3085	35.08
30	B_2u	3183	3059	0.58
31	B_2u	1566	1505	9.72
32	B_2u	1413	1358	1.24
33	B_2u	1246	1197	1.38
34	B_2u	1170	1125	0.79
35	B_2u	1048	1007	7.90
36	B_2u	632	608	3.51
37	B_3g	3197	3073	0.00
38	B_3g	3178	3055	0.00
39	B_3g	1695	1629	0.00
40	B_3g	1502	1444	0.00
41	B_3g	1273	1224	0.00
42	B_3g	1175	1129	0.00
43	B_3g	954	917	0.00
44	B_3g	518	498	0.00
45	B_3u	988	950	4.18
46	B_3u	807	776	111.75
47	B_3u	490	471	21.02
48	B_3u	174	167	2.52

Unscaled Zero Point Vibrational Energy (zpe) 32502.3 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 31238.0 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 HSEh1PBE/cc-pVTZ

A	B	C
0.10525	0.04157	0.02980

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.238	1.394
C2	2.417	0.706
C3	2.417	-0.706
C4	1.238	-1.394
C5	-1.238	-1.394
C6	-2.417	-0.706
C7	-2.417	0.706
C8	-1.238	1.394
C9	0.000	0.709
C10	0.000	-0.709
H11	1.231	2.478
H12	3.360	1.239
H13	3.360	-1.239
H14	1.231	-2.478
H15	-1.231	-2.478
H16	-3.360	-1.239
H17	-3.360	1.239
H18	-1.231	2.478

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3657	2.4087	2.7884	3.7284	4.2151	3.7190	2.4752	1.4148	2.4400	1.0842	2.1284	3.3819	3.8725	4.5926	5.2982	4.6004	2.6965
C2	1.3657		1.4118	2.4087	4.2151	5.0362	4.8343	3.7190	2.4172	2.8006	2.1325	1.0831	2.1611	3.3978	4.8426	6.0958	5.8019	4.0563
C3	2.4087	1.4118		1.3657	3.7190	4.8343	5.0362	4.2151	2.8006	2.4172	3.3978	2.1611	1.0831	2.1325	4.0563	5.8019	6.0958	4.8426
C4	2.7884	2.4087	1.3657		2.4752	3.7190	4.2151	3.7284	2.4400	1.4148	3.8725	3.3819	2.1284	1.0842	2.6965	4.6004	5.2982	4.5926
C5	3.7284	4.2151	3.7190	2.4752		1.3657	2.4087	2.7884	2.4400	1.4148	4.5926	5.2982	4.6004	2.6965	1.0842	2.1284	3.3819	3.8725
C6	4.2151	5.0362	4.8343	3.7190	1.3657		1.4118	2.4087	2.8006	2.4172	4.8426	6.0958	5.8019	4.0563	2.1325	1.0831	2.1611	3.3978
C7	3.7190	4.8343	5.0362	4.2151	2.4087	1.4118		1.3657	2.4172	2.8006	4.0563	5.8019	6.0958	4.8426	3.3978	2.1611	1.0831	2.1325
C8	2.4752	3.7190	4.2151	3.7284	2.7884	2.4087	1.3657		1.4148	2.4400	2.6965	4.6004	5.2982	4.5926	3.8725	3.3819	2.1284	1.0842
C9	1.4148	2.4172	2.8006	2.4400	2.4400	2.8006	2.4172	1.4148		1.4173	2.1560	3.4018	3.8837	3.4166	3.4166	3.8837	3.4018	2.1560
C10	2.4400	2.8006	2.4172	1.4148	1.4148	2.4172	2.8006	2.4400	1.4173		3.4166	3.8837	3.4018	2.1560	2.1560	3.4018	3.8837	3.4166
H11	1.0842	2.1325	3.3978	3.8725	4.5926	4.8426	4.0563	2.6965	2.1560	3.4166		2.4635	4.2834	4.9567	5.5348	5.9075	4.7560	2.4628
H12	2.1284	1.0831	2.1611	3.3819	5.2982	6.0958	5.8019	4.6004	3.4018	3.8837	2.4635		2.4772	4.2834	5.9075	7.1625	6.7205	4.7560
H13	3.3819	2.1611	1.0831	2.1284	4.6004	5.8019	6.0958	5.2982	3.8837	3.4018	4.2834	2.4772		2.4635	4.7560	6.7205	7.1625	5.9075
H14	3.8725	3.3978	2.1325	1.0842	2.6965	4.0563	4.8426	4.5926	3.4166	2.1560	4.9567	4.2834	2.4635		2.4628	4.7560	5.9075	5.5348
H15	4.5926	4.8426	4.0563	2.6965	1.0842	2.1325	3.3978	3.8725	3.4166	2.1560	5.5348	5.9075	4.7560	2.4628		2.4635	4.2834	4.9567
H16	5.2982	6.0958	5.8019	4.6004	2.1284	1.0831	2.1611	3.3819	3.8837	3.4018	5.9075	7.1625	6.7205	4.7560	2.4635		2.4772	4.2834
H17	4.6004	5.8019	6.0958	5.2982	3.3819	2.1611	1.0831	2.1284	3.4018	3.8837	4.7560	6.7205	7.1625	5.9075	4.2834	2.4772		2.4635
H18	2.6965	4.0563	4.8426	4.5926	3.8725	3.3978	2.1325	1.0842	2.1560	3.4166	2.4628	4.7560	5.9075	5.5348	4.9567	4.2834	2.4635

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.264	C1	C2	H12	120.276
C1	C9	C8	122.032	C1	C9	C10	118.984
C2	C1	C9	120.752	C2	C1	H11	120.591
C2	C3	C4	120.264	C2	C3	H13	119.460
C3	C2	H12	119.460	C3	C4	C10	120.752
C3	C4	H14	120.591	C4	C3	H13	120.276
C4	C10	C5	122.032	C4	C10	C9	118.984
C5	C6	C7	120.264	C5	C6	H16	120.276
C5	C10	C9	118.984	C6	C5	C10	120.752
C6	C5	H15	120.591	C6	C7	C8	120.264
C6	C7	H17	119.460	C7	C6	H16	119.460
C7	C8	C9	120.752	C7	C8	H18	120.591
C8	C7	H17	120.276	C8	C9	C10	118.984
C9	C1	H11	118.656	C9	C8	H18	118.656
C10	C4	H14	118.656	C10	C5	H15	118.656

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.128
2	C	-0.132
3	C	-0.132
4	C	-0.128
5	C	-0.128
6	C	-0.132
7	C	-0.132
8	C	-0.128
9	C	0.086
10	C	0.086
11	H	0.103
12	H	0.114
13	H	0.114
14	H	0.103
15	H	0.103
16	H	0.114
17	H	0.114
18	H	0.103

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	-63.437	0.000	0.000
y	0.000	-51.003	0.000
z	0.000	0.000	-51.289

Traceless
	x	y	z
x	-12.291	0.000	0.000
y	0.000	6.360	0.000
z	0.000	0.000	5.931

Polar
3z²-r²	11.863
x²-y²	-12.434
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	7.612	0.000	0.000
y	0.000	24.086	0.000
z	0.000	0.000	17.441

<r²> (average value of r²) Å²

<r²>	357.989
(<r²>)^1/2	18.921

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)