CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-385.430696
Energy at 298.15K	-385.439112
HF Energy	-385.430696
Nuclear repulsion energy	458.377245

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3085	0.00
2	A_g	3210	3059	0.00
3	A_g	1659	1581	0.00
4	A_g	1514	1443	0.00
5	A_g	1453	1385	0.00
6	A_g	1195	1139	0.00
7	A_g	1067	1017	0.00
8	A_g	787	750	0.00
9	A_g	522	498	0.00
10	A_u	994	947	0.00
11	A_u	855	815	0.00
12	A_u	637	607	0.00
13	A_u	190	181	0.00
14	B_1g	955	910	0.00
15	B_1g	734	700	0.00
16	B_1g	397	378	0.00
17	B_1u	3223	3072	52.55
18	B_1u	3205	3054	8.26
19	B_1u	1681	1602	5.14
20	B_1u	1432	1365	4.82
21	B_1u	1302	1241	8.12
22	B_1u	1161	1107	4.64
23	B_1u	810	772	0.25
24	B_1u	362	345	1.25
25	B_2g	1002	955	0.00
26	B_2g	902	860	0.00
27	B_2g	786	749	0.00
28	B_2g	479	457	0.00
29	B_2u	3236	3084	44.67
30	B_2u	3207	3057	0.53
31	B_2u	1584	1510	8.43
32	B_2u	1433	1366	1.73
33	B_2u	1257	1198	1.83
34	B_2u	1186	1131	0.86
35	B_2u	1058	1008	5.81
36	B_2u	632	603	3.68
37	B_3g	3223	3072	0.00
38	B_3g	3204	3053	0.00
39	B_3g	1717	1636	0.00
40	B_3g	1515	1444	0.00
41	B_3g	1279	1219	0.00
42	B_3g	1186	1130	0.00
43	B_3g	949	905	0.00
44	B_3g	517	493	0.00
45	B_3u	972	927	3.93
46	B_3u	807	769	108.49
47	B_3u	490	467	15.99
48	B_3u	175	167	2.03

Unscaled Zero Point Vibrational Energy (zpe) 32688.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 31155.6 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 PBE1PBE/6-31G**

A	B	C
0.10451	0.04127	0.02959

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.399
C2	2.426	0.707
C3	2.426	-0.707
C4	1.241	-1.399
C5	-1.241	-1.399
C6	-2.426	-0.707
C7	-2.426	0.707
C8	-1.241	1.399
C9	0.000	0.714
C10	0.000	-0.714
H11	1.237	2.487
H12	3.371	1.243
H13	3.371	-1.243
H14	1.237	-2.487
H15	-1.237	-2.487
H16	-3.371	-1.243
H17	-3.371	1.243
H18	-1.237	2.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3730	2.4165	2.7979	3.7398	4.2287	3.7320	2.4815	1.4173	2.4502	1.0878	2.1362	3.3943	3.8856	4.6083	5.3154	4.6147	2.7059
C2	1.3730		1.4134	2.4165	4.2287	5.0545	4.8529	3.7320	2.4265	2.8117	2.1409	1.0867	2.1670	3.4077	4.8598	6.1170	5.8226	4.0729
C3	2.4165	1.4134		1.3730	3.7320	4.8529	5.0545	4.2287	2.8117	2.4265	3.4077	2.1670	1.0867	2.1409	4.0729	5.8226	6.1170	4.8598
C4	2.7979	2.4165	1.3730		2.4815	3.7320	4.2287	3.7398	2.4502	1.4173	3.8856	3.3943	2.1362	1.0878	2.7059	4.6147	5.3154	4.6083
C5	3.7398	4.2287	3.7320	2.4815		1.3730	2.4165	2.7979	2.4502	1.4173	4.6083	5.3154	4.6147	2.7059	1.0878	2.1362	3.3943	3.8856
C6	4.2287	5.0545	4.8529	3.7320	1.3730		1.4134	2.4165	2.8117	2.4265	4.8598	6.1170	5.8226	4.0729	2.1409	1.0867	2.1670	3.4077
C7	3.7320	4.8529	5.0545	4.2287	2.4165	1.4134		1.3730	2.4265	2.8117	4.0729	5.8226	6.1170	4.8598	3.4077	2.1670	1.0867	2.1409
C8	2.4815	3.7320	4.2287	3.7398	2.7979	2.4165	1.3730		1.4173	2.4502	2.7059	4.6147	5.3154	4.6083	3.8856	3.3943	2.1362	1.0878
C9	1.4173	2.4265	2.8117	2.4502	2.4502	2.8117	2.4265	1.4173		1.4278	2.1616	3.4127	3.8983	3.4312	3.4312	3.8983	3.4127	2.1616
C10	2.4502	2.8117	2.4265	1.4173	1.4173	2.4265	2.8117	2.4502	1.4278		3.4312	3.8983	3.4127	2.1616	2.1616	3.4127	3.8983	3.4312
H11	1.0878	2.1409	3.4077	3.8856	4.6083	4.8598	4.0729	2.7059	2.1616	3.4312		2.4701	4.2977	4.9733	5.5546	5.9287	4.7729	2.4737
H12	2.1362	1.0867	2.1670	3.3943	5.3154	6.1170	5.8226	4.6147	3.4127	3.8983	2.4701		2.4869	4.2977	5.9287	7.1866	6.7426	4.7729
H13	3.3943	2.1670	1.0867	2.1362	4.6147	5.8226	6.1170	5.3154	3.8983	3.4127	4.2977	2.4869		2.4701	4.7729	6.7426	7.1866	5.9287
H14	3.8856	3.4077	2.1409	1.0878	2.7059	4.0729	4.8598	4.6083	3.4312	2.1616	4.9733	4.2977	2.4701		2.4737	4.7729	5.9287	5.5546
H15	4.6083	4.8598	4.0729	2.7059	1.0878	2.1409	3.4077	3.8856	3.4312	2.1616	5.5546	5.9287	4.7729	2.4737		2.4701	4.2977	4.9733
H16	5.3154	6.1170	5.8226	4.6147	2.1362	1.0867	2.1670	3.3943	3.8983	3.4127	5.9287	7.1866	6.7426	4.7729	2.4701		2.4869	4.2977
H17	4.6147	5.8226	6.1170	5.3154	3.3943	2.1670	1.0867	2.1362	3.4127	3.8983	4.7729	6.7426	7.1866	5.9287	4.2977	2.4869		2.4701
H18	2.7059	4.0729	4.8598	4.6083	3.8856	3.4077	2.1409	1.0878	2.1616	3.4312	2.4737	4.7729	5.9287	5.5546	4.9733	4.2977	2.4701

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.278	C1	C2	H12	120.121
C1	C9	C8	122.193	C1	C9	C10	118.903
C2	C1	C9	120.819	C2	C1	H11	120.484
C2	C3	C4	120.278	C2	C3	H13	119.601
C3	C2	H12	119.601	C3	C4	C10	120.819
C3	C4	H14	120.484	C4	C3	H13	120.121
C4	C10	C5	122.193	C4	C10	C9	118.903
C5	C6	C7	120.278	C5	C6	H16	120.121
C5	C10	C9	118.903	C6	C5	C10	120.819
C6	C5	H15	120.484	C6	C7	C8	120.278
C6	C7	H17	119.601	C7	C6	H16	119.601
C7	C8	C9	120.819	C7	C8	H18	120.484
C8	C7	H17	120.121	C8	C9	C10	118.903
C9	C1	H11	118.697	C9	C8	H18	118.697
C10	C4	H14	118.697	C10	C5	H15	118.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.177
3	C	-0.177
4	C	-0.209
5	C	-0.209
6	C	-0.177
7	C	-0.177
8	C	-0.209
9	C	0.092
10	C	0.092
11	H	0.170
12	H	0.170
13	H	0.170
14	H	0.170
15	H	0.170
16	H	0.170
17	H	0.170
18	H	0.170

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	-62.619	0.000	0.000
y	0.000	-49.732	0.000
z	0.000	0.000	-50.111

Traceless
	x	y	z
x	-12.698	0.000	0.000
y	0.000	6.634	0.000
z	0.000	0.000	6.064

Polar
3z²-r²	12.129
x²-y²	-12.888
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	4.885	0.000	0.000
y	0.000	22.505	0.000
z	0.000	0.000	16.203

<r²> (average value of r²) Å²

<r²>	359.647
(<r²>)^1/2	18.964

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)