CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-385.953920
Energy at 298.15K	-385.962245
HF Energy	-385.953920
Nuclear repulsion energy	457.769893

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3082	0.00
2	A_g	3165	3055	0.00
3	A_g	1607	1551	0.00
4	A_g	1490	1438	0.00
5	A_g	1411	1362	0.00
6	A_g	1177	1136	0.00
7	A_g	1044	1008	0.00
8	A_g	768	741	0.00
9	A_g	513	495	0.00
10	A_u	979	945	0.00
11	A_u	857	827	0.00
12	A_u	631	609	0.00
13	A_u	186	180	0.00
14	B_1g	942	909	0.00
15	B_1g	736	710	0.00
16	B_1g	391	377	0.00
17	B_1u	3180	3068	68.81
18	B_1u	3160	3049	11.27
19	B_1u	1637	1579	4.55
20	B_1u	1413	1364	3.76
21	B_1u	1282	1237	8.26
22	B_1u	1142	1102	2.99
23	B_1u	797	769	0.28
24	B_1u	351	338	1.04
25	B_2g	986	951	0.00
26	B_2g	902	870	0.00
27	B_2g	786	759	0.00
28	B_2g	473	457	0.00
29	B_2u	3193	3081	56.47
30	B_2u	3163	3052	0.93
31	B_2u	1546	1492	7.68
32	B_2u	1397	1348	0.88
33	B_2u	1238	1195	0.93
34	B_2u	1172	1131	0.47
35	B_2u	1036	1000	4.59
36	B_2u	616	595	3.30
37	B_3g	3179	3068	0.00
38	B_3g	3159	3049	0.00
39	B_3g	1664	1606	0.00
40	B_3g	1486	1434	0.00
41	B_3g	1261	1217	0.00
42	B_3g	1170	1129	0.00
43	B_3g	938	905	0.00
44	B_3g	506	488	0.00
45	B_3u	955	921	2.35
46	B_3u	807	779	84.01
47	B_3u	485	468	12.75
48	B_3u	172	166	1.64

Unscaled Zero Point Vibrational Energy (zpe) 32170.5 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31044.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.10423	0.04114	0.02950

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.401
C2	2.430	0.708
C3	2.430	-0.708
C4	1.243	-1.401
C5	-1.243	-1.401
C6	-2.430	-0.708
C7	-2.430	0.708
C8	-1.243	1.401
C9	0.000	0.716
C10	0.000	-0.716
H11	1.239	2.488
H12	3.374	1.244
H13	3.374	-1.244
H14	1.239	-2.488
H15	-1.239	-2.488
H16	-3.374	-1.244
H17	-3.374	1.244
H18	-1.239	2.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3753	2.4200	2.8020	3.7455	4.2352	3.7379	2.4854	1.4189	2.4550	1.0867	2.1374	3.3967	3.8887	4.6130	5.3208	4.6197	2.7091
C2	1.3753		1.4151	2.4200	4.2352	5.0625	4.8607	3.7379	2.4304	2.8167	2.1420	1.0856	2.1675	3.4101	4.8655	6.1238	5.8293	4.0783
C3	2.4200	1.4151		1.3753	3.7379	4.8607	5.0625	4.2352	2.8167	2.4304	3.4101	2.1675	1.0856	2.1420	4.0783	5.8293	6.1238	4.8655
C4	2.8020	2.4200	1.3753		2.4854	3.7379	4.2352	3.7455	2.4550	1.4189	3.8887	3.3967	2.1374	1.0867	2.7091	4.6197	5.3208	4.6130
C5	3.7455	4.2352	3.7379	2.4854		1.3753	2.4200	2.8020	2.4550	1.4189	4.6130	5.3208	4.6197	2.7091	1.0867	2.1374	3.3967	3.8887
C6	4.2352	5.0625	4.8607	3.7379	1.3753		1.4151	2.4200	2.8167	2.4304	4.8655	6.1238	5.8293	4.0783	2.1420	1.0856	2.1675	3.4101
C7	3.7379	4.8607	5.0625	4.2352	2.4200	1.4151		1.3753	2.4304	2.8167	4.0783	5.8293	6.1238	4.8655	3.4101	2.1675	1.0856	2.1420
C8	2.4854	3.7379	4.2352	3.7455	2.8020	2.4200	1.3753		1.4189	2.4550	2.7091	4.6197	5.3208	4.6130	3.8887	3.3967	2.1374	1.0867
C9	1.4189	2.4304	2.8167	2.4550	2.4550	2.8167	2.4304	1.4189		1.4324	2.1617	3.4153	3.9021	3.4350	3.4350	3.9021	3.4153	2.1617
C10	2.4550	2.8167	2.4304	1.4189	1.4189	2.4304	2.8167	2.4550	1.4324		3.4350	3.9021	3.4153	2.1617	2.1617	3.4153	3.9021	3.4350
H11	1.0867	2.1420	3.4101	3.8887	4.6130	4.8655	4.0783	2.7091	2.1617	3.4350		2.4713	4.2991	4.9753	5.5582	5.9333	4.7780	2.4778
H12	2.1374	1.0856	2.1675	3.3967	5.3208	6.1238	5.8293	4.6197	3.4153	3.9021	2.4713		2.4873	4.2991	5.9333	7.1923	6.7486	4.7780
H13	3.3967	2.1675	1.0856	2.1374	4.6197	5.8293	6.1238	5.3208	3.9021	3.4153	4.2991	2.4873		2.4713	4.7780	6.7486	7.1923	5.9333
H14	3.8887	3.4101	2.1420	1.0867	2.7091	4.0783	4.8655	4.6130	3.4350	2.1617	4.9753	4.2991	2.4713		2.4778	4.7780	5.9333	5.5582
H15	4.6130	4.8655	4.0783	2.7091	1.0867	2.1420	3.4101	3.8887	3.4350	2.1617	5.5582	5.9333	4.7780	2.4778		2.4713	4.2991	4.9753
H16	5.3208	6.1238	5.8293	4.6197	2.1374	1.0856	2.1675	3.3967	3.9021	3.4153	5.9333	7.1923	6.7486	4.7780	2.4713		2.4873	4.2991
H17	4.6197	5.8293	6.1238	5.3208	3.3967	2.1675	1.0856	2.1374	3.4153	3.9021	4.7780	6.7486	7.1923	5.9333	4.2991	2.4873		2.4713
H18	2.7091	4.0783	4.8655	4.6130	3.8887	3.4101	2.1420	1.0867	2.1617	3.4350	2.4778	4.7780	5.9333	5.5582	4.9753	4.2991	2.4713

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.281	C1	C2	H12	120.126
C1	C9	C8	122.283	C1	C9	C10	118.858
C2	C1	C9	120.861	C2	C1	H11	120.481
C2	C3	C4	120.281	C2	C3	H13	119.594
C3	C2	H12	119.594	C3	C4	C10	120.861
C3	C4	H14	120.481	C4	C3	H13	120.126
C4	C10	C5	122.283	C4	C10	C9	118.858
C5	C6	C7	120.281	C5	C6	H16	120.126
C5	C10	C9	118.858	C6	C5	C10	120.861
C6	C5	H15	120.481	C6	C7	C8	120.281
C6	C7	H17	119.594	C7	C6	H16	119.594
C7	C8	C9	120.861	C7	C8	H18	120.481
C8	C7	H17	120.126	C8	C9	C10	118.858
C9	C1	H11	118.658	C9	C8	H18	118.658
C10	C4	H14	118.658	C10	C5	H15	118.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.215
2	C	-0.144
3	C	-0.144
4	C	-0.215
5	C	-0.215
6	C	-0.144
7	C	-0.144
8	C	-0.215
9	C	0.235
10	C	0.235
11	H	0.119
12	H	0.122
13	H	0.122
14	H	0.119
15	H	0.119
16	H	0.122
17	H	0.122
18	H	0.119

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

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

	x	y	z
x	6.037	0.000	0.000
y	0.000	23.362	0.000
z	0.000	0.000	16.805

<r²> (average value of r²) Å²

<r²>	360.618
(<r²>)^1/2	18.990

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)