CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-385.826425
Energy at 298.15K	-385.834848
HF Energy	-385.826425
Nuclear repulsion energy

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 wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3222	3222	0.00
2	A_g	3195	3195	0.00
3	A_g	1657	1657	0.00
4	A_g	1508	1508	0.00
5	A_g	1431	1431	0.00
6	A_g	1204	1204	0.00
7	A_g	1060	1060	0.00
8	A_g	786	786	0.00
9	A_g	524	524	0.00
10	A_u	996	996	0.00
11	A_u	847	847	0.00
12	A_u	641	641	0.00
13	A_u	185	185	0.00
14	B_1g	959	959	0.00
15	B_1g	725	725	0.00
16	B_1g	395	395	0.00
17	B_1u	3208	3208	74.80
18	B_1u	3189	3189	7.82
19	B_1u	1680	1680	4.83
20	B_1u	1432	1432	5.95
21	B_1u	1299	1299	7.47
22	B_1u	1166	1166	5.42
23	B_1u	813	813	0.30
24	B_1u	369	369	1.44
25	B_2g	1004	1004	0.00
26	B_2g	900	900	0.00
27	B_2g	789	789	0.00
28	B_2g	481	481	0.00
29	B_2u	3221	3221	59.60
30	B_2u	3192	3192	1.72
31	B_2u	1575	1575	9.45
32	B_2u	1406	1406	2.25
33	B_2u	1244	1244	0.97
34	B_2u	1167	1167	1.99
35	B_2u	1044	1044	7.39
36	B_2u	639	639	3.73
37	B_3g	3207	3207	0.00
38	B_3g	3188	3188	0.00
39	B_3g	1718	1718	0.00
40	B_3g	1513	1513	0.00
41	B_3g	1277	1277	0.00
42	B_3g	1187	1187	0.00
43	B_3g	957	957	0.00
44	B_3g	522	522	0.00
45	B_3u	975	975	2.33
46	B_3u	802	802	132.47
47	B_3u	486	486	26.87
48	B_3u	172	172	3.10

Unscaled Zero Point Vibrational Energy (zpe) 32576.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32576.3 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 wB97X-D/6-311G*

A	B	C
0.10487	0.04137	0.02966

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

Geometric Data calculated at wB97X-D/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.396
C2	2.422	0.707
C3	2.422	-0.707
C4	1.241	-1.396
C5	-1.241	-1.396
C6	-2.422	-0.707
C7	-2.422	0.707
C8	-1.241	1.396
C9	0.000	0.710
C10	0.000	-0.710
H11	1.239	2.483
H12	3.366	1.242
H13	3.366	-1.242
H14	1.239	-2.483
H15	-1.239	-2.483
H16	-3.366	-1.242
H17	-3.366	1.242
H18	-1.239	2.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3677	2.4122	2.7927	3.7367	4.2246	3.7281	2.4826	1.4183	2.4452	1.0862	2.1306	3.3878	3.8790	4.6043	5.3096	4.6102	2.7081
C2	1.3677		1.4138	2.4122	4.2246	5.0470	4.8450	3.7281	2.4225	2.8066	2.1338	1.0850	2.1655	3.4018	4.8561	6.1081	5.8135	4.0697
C3	2.4122	1.4138		1.3677	3.7281	4.8450	5.0470	4.2246	2.8066	2.4225	3.4018	2.1655	1.0850	2.1338	4.0697	5.8135	6.1081	4.8561
C4	2.7927	2.4122	1.3677		2.4826	3.7281	4.2246	3.7367	2.4452	1.4183	3.8790	3.3878	2.1306	1.0862	2.7081	4.6102	5.3096	4.6043
C5	3.7367	4.2246	3.7281	2.4826		1.3677	2.4122	2.7927	2.4452	1.4183	4.6043	5.3096	4.6102	2.7081	1.0862	2.1306	3.3878	3.8790
C6	4.2246	5.0470	4.8450	3.7281	1.3677		1.4138	2.4122	2.8066	2.4225	4.8561	6.1081	5.8135	4.0697	2.1338	1.0850	2.1655	3.4018
C7	3.7281	4.8450	5.0470	4.2246	2.4122	1.4138		1.3677	2.4225	2.8066	4.0697	5.8135	6.1081	4.8561	3.4018	2.1655	1.0850	2.1338
C8	2.4826	3.7281	4.2246	3.7367	2.7927	2.4122	1.3677		1.4183	2.4452	2.7081	4.6102	5.3096	4.6043	3.8790	3.3878	2.1306	1.0862
C9	1.4183	2.4225	2.8066	2.4452	2.4452	2.8066	2.4225	1.4183		1.4207	2.1626	3.4081	3.8916	3.4250	3.4250	3.8916	3.4081	2.1626
C10	2.4452	2.8066	2.4225	1.4183	1.4183	2.4225	2.8066	2.4452	1.4207		3.4250	3.8916	3.4081	2.1626	2.1626	3.4081	3.8916	3.4250
H11	1.0862	2.1338	3.4018	3.8790	4.6043	4.8561	4.0697	2.7081	2.1626	3.4250		2.4622	4.2892	4.9652	5.5495	5.9233	4.7698	2.4787
H12	2.1306	1.0850	2.1655	3.3878	5.3096	6.1081	5.8135	4.6102	3.4081	3.8916	2.4622		2.4843	4.2892	5.9233	7.1763	6.7326	4.7698
H13	3.3878	2.1655	1.0850	2.1306	4.6102	5.8135	6.1081	5.3096	3.8916	3.4081	4.2892	2.4843		2.4622	4.7698	6.7326	7.1763	5.9233
H14	3.8790	3.4018	2.1338	1.0862	2.7081	4.0697	4.8561	4.6043	3.4250	2.1626	4.9652	4.2892	2.4622		2.4787	4.7698	5.9233	5.5495
H15	4.6043	4.8561	4.0697	2.7081	1.0862	2.1338	3.4018	3.8790	3.4250	2.1626	5.5495	5.9233	4.7698	2.4787		2.4622	4.2892	4.9652
H16	5.3096	6.1081	5.8135	4.6102	2.1306	1.0850	2.1655	3.3878	3.8916	3.4081	5.9233	7.1763	6.7326	4.7698	2.4622		2.4843	4.2892
H17	4.6102	5.8135	6.1081	5.3096	3.3878	2.1655	1.0850	2.1306	3.4081	3.8916	4.7698	6.7326	7.1763	5.9233	4.2892	2.4843		2.4622
H18	2.7081	4.0697	4.8561	4.6043	3.8790	3.4018	2.1338	1.0862	2.1626	3.4250	2.4787	4.7698	5.9233	5.5495	4.9652	4.2892	2.4622

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.273	C1	C2	H12	120.169
C1	C9	C8	122.145	C1	C9	C10	118.928
C2	C1	C9	120.800	C2	C1	H11	120.374
C2	C3	C4	120.273	C2	C3	H13	119.559
C3	C2	H12	119.559	C3	C4	C10	120.800
C3	C4	H14	120.374	C4	C3	H13	120.169
C4	C10	C5	122.145	C4	C10	C9	118.928
C5	C6	C7	120.273	C5	C6	H16	120.169
C5	C10	C9	118.928	C6	C5	C10	120.800
C6	C5	H15	120.374	C6	C7	C8	120.273
C6	C7	H17	119.559	C7	C6	H16	119.559
C7	C8	C9	120.800	C7	C8	H18	120.374
C8	C7	H17	120.169	C8	C9	C10	118.928
C9	C1	H11	118.826	C9	C8	H18	118.826
C10	C4	H14	118.826	C10	C5	H15	118.826

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.218
2	C	-0.212
3	C	-0.212
4	C	-0.218
5	C	-0.218
6	C	-0.212
7	C	-0.212
8	C	-0.218
9	C	0.030
10	C	0.030
11	H	0.208
12	H	0.207
13	H	0.207
14	H	0.208
15	H	0.208
16	H	0.207
17	H	0.207
18	H	0.208

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	-64.143	0.000	0.000
y	0.000	-50.156	0.000
z	0.000	0.000	-50.537

Traceless
	x	y	z
x	-13.796	0.000	0.000
y	0.000	7.184	0.000
z	0.000	0.000	6.612

Polar
3z²-r²	13.224
x²-y²	-13.987
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	6.206	0.000	0.000
y	0.000	22.898	0.000
z	0.000	0.000	16.681

<r²> (average value of r²) Å²

<r²>	359.281
(<r²>)^1/2	18.955

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: wB97X-D/6-311G*

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: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)