CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-385.387838
Energy at 298.15K	-385.395925
HF Energy	-385.387838
Nuclear repulsion energy	455.152364

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3139	3087	0.00
2	A_g	3112	3060	0.00
3	A_g	1587	1561	0.00
4	A_g	1463	1439	0.00
5	A_g	1402	1379	0.00
6	A_g	1157	1138	0.00
7	A_g	1034	1017	0.00
8	A_g	759	746	0.00
9	A_g	507	499	0.00
10	A_u	943	927	0.00
11	A_u	820	806	0.00
12	A_u	614	604	0.00
13	A_u	182	179	0.00
14	B_1g	904	889	0.00
15	B_1g	705	693	0.00
16	B_1g	381	375	0.00
17	B_1u	3125	3074	59.34
18	B_1u	3107	3056	12.71
19	B_1u	1612	1586	3.98
20	B_1u	1385	1362	3.65
21	B_1u	1260	1239	8.39
22	B_1u	1123	1104	3.91
23	B_1u	786	773	0.11
24	B_1u	352	347	1.06
25	B_2g	951	935	0.00
26	B_2g	866	851	0.00
27	B_2g	758	746	0.00
28	B_2g	463	455	0.00
29	B_2u	3138	3086	52.27
30	B_2u	3109	3058	0.53
31	B_2u	1527	1502	6.68
32	B_2u	1401	1377	1.09
33	B_2u	1225	1205	1.71
34	B_2u	1158	1139	0.38
35	B_2u	1026	1009	5.60
36	B_2u	615	605	3.09
37	B_3g	3125	3073	0.00
38	B_3g	3106	3054	0.00
39	B_3g	1642	1615	0.00
40	B_3g	1462	1437	0.00
41	B_3g	1238	1218	0.00
42	B_3g	1147	1128	0.00
43	B_3g	919	903	0.00
44	B_3g	501	493	0.00
45	B_3u	920	905	3.52
46	B_3u	775	762	93.81
47	B_3u	472	465	13.16
48	B_3u	169	166	1.77

Unscaled Zero Point Vibrational Energy (zpe) 31584.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 31063.1 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 PBEPBEultrafine/6-31G*

A	B	C
0.10306	0.04069	0.02917

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.251	1.410
C2	2.446	0.713
C3	2.446	-0.713
C4	1.251	-1.410
C5	-1.251	-1.410
C6	-2.446	-0.713
C7	-2.446	0.713
C8	-1.251	1.410
C9	0.000	0.718
C10	0.000	-0.718
H11	1.243	2.506
H12	3.400	1.251
H13	3.400	-1.251
H14	1.243	-2.506
H15	-1.243	-2.506
H16	-3.400	-1.251
H17	-3.400	1.251
H18	-1.243	2.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3834	2.4360	2.8194	3.7694	4.2631	3.7622	2.5019	1.4294	2.4682	1.0959	2.1545	3.4201	3.9152	4.6423	5.3580	4.6533	2.7245
C2	1.3834		1.4259	2.4360	4.2631	5.0959	4.8923	3.7622	2.4462	2.8340	2.1587	1.0949	2.1833	3.4359	4.8961	6.1669	5.8705	4.1020
C3	2.4360	1.4259		1.3834	3.7622	4.8923	5.0959	4.2631	2.8340	2.4462	3.4359	2.1833	1.0949	2.1587	4.1020	5.8705	6.1669	4.8961
C4	2.8194	2.4360	1.3834		2.5019	3.7622	4.2631	3.7694	2.4682	1.4294	3.9152	3.4201	2.1545	1.0959	2.7245	4.6533	5.3580	4.6423
C5	3.7694	4.2631	3.7622	2.5019		1.3834	2.4360	2.8194	2.4682	1.4294	4.6423	5.3580	4.6533	2.7245	1.0959	2.1545	3.4201	3.9152
C6	4.2631	5.0959	4.8923	3.7622	1.3834		1.4259	2.4360	2.8340	2.4462	4.8961	6.1669	5.8705	4.1020	2.1587	1.0949	2.1833	3.4359
C7	3.7622	4.8923	5.0959	4.2631	2.4360	1.4259		1.3834	2.4462	2.8340	4.1020	5.8705	6.1669	4.8961	3.4359	2.1833	1.0949	2.1587
C8	2.5019	3.7622	4.2631	3.7694	2.8194	2.4360	1.3834		1.4294	2.4682	2.7245	4.6533	5.3580	4.6423	3.9152	3.4201	2.1545	1.0959
C9	1.4294	2.4462	2.8340	2.4682	2.4682	2.8340	2.4462	1.4294		1.4361	2.1774	3.4412	3.9288	3.4551	3.4551	3.9288	3.4412	2.1774
C10	2.4682	2.8340	2.4462	1.4294	1.4294	2.4462	2.8340	2.4682	1.4361		3.4551	3.9288	3.4412	2.1774	2.1774	3.4412	3.9288	3.4551
H11	1.0959	2.1587	3.4359	3.9152	4.6423	4.8961	4.1020	2.7245	2.1774	3.4551		2.4945	4.3315	5.0111	5.5942	5.9725	4.8095	2.4869
H12	2.1545	1.0949	2.1833	3.4201	5.3580	6.1669	5.8705	4.6533	3.4412	3.9288	2.4945		2.5023	4.3315	5.9725	7.2451	6.7992	4.8095
H13	3.4201	2.1833	1.0949	2.1545	4.6533	5.8705	6.1669	5.3580	3.9288	3.4412	4.3315	2.5023		2.4945	4.8095	6.7992	7.2451	5.9725
H14	3.9152	3.4359	2.1587	1.0959	2.7245	4.1020	4.8961	4.6423	3.4551	2.1774	5.0111	4.3315	2.4945		2.4869	4.8095	5.9725	5.5942
H15	4.6423	4.8961	4.1020	2.7245	1.0959	2.1587	3.4359	3.9152	3.4551	2.1774	5.5942	5.9725	4.8095	2.4869		2.4945	4.3315	5.0111
H16	5.3580	6.1669	5.8705	4.6533	2.1545	1.0949	2.1833	3.4201	3.9288	3.4412	5.9725	7.2451	6.7992	4.8095	2.4945		2.5023	4.3315
H17	4.6533	5.8705	6.1669	5.3580	3.4201	2.1833	1.0949	2.1545	3.4412	3.9288	4.8095	6.7992	7.2451	5.9725	4.3315	2.5023		2.4945
H18	2.7245	4.1020	4.8961	4.6423	3.9152	3.4359	2.1587	1.0959	2.1774	3.4551	2.4869	4.8095	5.9725	5.5942	5.0111	4.3315	2.4945

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.239	C1	C2	H12	120.318
C1	C9	C8	122.124	C1	C9	C10	118.938
C2	C1	C9	120.823	C2	C1	H11	120.631
C2	C3	C4	120.239	C2	C3	H13	119.443
C3	C2	H12	119.443	C3	C4	C10	120.823
C3	C4	H14	120.631	C4	C3	H13	120.318
C4	C10	C5	122.124	C4	C10	C9	118.938
C5	C6	C7	120.239	C5	C6	H16	120.318
C5	C10	C9	118.938	C6	C5	C10	120.823
C6	C5	H15	120.631	C6	C7	C8	120.239
C6	C7	H17	119.443	C7	C6	H16	119.443
C7	C8	C9	120.823	C7	C8	H18	120.631
C8	C7	H17	120.318	C8	C9	C10	118.938
C9	C1	H11	118.546	C9	C8	H18	118.546
C10	C4	H14	118.546	C10	C5	H15	118.546

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.199
2	C	-0.144
3	C	-0.144
4	C	-0.199
5	C	-0.199
6	C	-0.144
7	C	-0.144
8	C	-0.199
9	C	0.136
10	C	0.136
11	H	0.137
12	H	0.138
13	H	0.138
14	H	0.137
15	H	0.137
16	H	0.138
17	H	0.138
18	H	0.137

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	-62.299	0.000	0.000
y	0.000	-50.223	0.000
z	0.000	0.000	-50.667

Traceless
	x	y	z
x	-11.854	0.000	0.000
y	0.000	6.260	0.000
z	0.000	0.000	5.594

Polar
3z²-r²	11.187
x²-y²	-12.076
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	4.929	0.000	0.000
y	0.000	23.497	0.000
z	0.000	0.000	16.790

<r²> (average value of r²) Å²

<r²>	364.401
(<r²>)^1/2	19.089

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)