CCCBDB calculation results Page

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

Energy calculated at B2PLYP/cc-pVDZ

	hartrees
Energy at 0K	-385.493675
Energy at 298.15K	-385.502040
HF Energy	-385.060548
Nuclear repulsion energy	455.926246

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 B2PLYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3088	0.00
2	A_g	3197	3062	0.00
3	A_g	1628	1560	0.00
4	A_g	1489	1426	0.00
5	A_g	1435	1374	0.00
6	A_g	1175	1126	0.00
7	A_g	1051	1006	0.00
8	A_g	775	742	0.00
9	A_g	518	496	0.00
10	A_u	979	938	0.00
11	A_u	853	817	0.00
12	A_u	617	591	0.00
13	A_u	187	179	0.00
14	B_1g	954	913	0.00
15	B_1g	733	702	0.00
16	B_1g	392	376	0.00
17	B_1u	3211	3075	52.49
18	B_1u	3191	3056	7.03
19	B_1u	1648	1578	4.22
20	B_1u	1412	1352	4.99
21	B_1u	1281	1227	7.57
22	B_1u	1145	1097	4.12
23	B_1u	805	771	0.17
24	B_1u	362	347	1.25
25	B_2g	986	944	0.00
26	B_2g	882	845	0.00
27	B_2g	742	711	0.00
28	B_2g	476	456	0.00
29	B_2u	3223	3087	41.36
30	B_2u	3194	3059	0.59
31	B_2u	1559	1493	7.54
32	B_2u	1422	1362	1.23
33	B_2u	1242	1189	1.61
34	B_2u	1168	1118	0.63
35	B_2u	1041	997	6.05
36	B_2u	628	602	3.52
37	B_3g	3210	3074	0.00
38	B_3g	3190	3055	0.00
39	B_3g	1689	1618	0.00
40	B_3g	1491	1428	0.00
41	B_3g	1262	1209	0.00
42	B_3g	1166	1117	0.00
43	B_3g	943	903	0.00
44	B_3g	514	492	0.00
45	B_3u	967	926	1.76
46	B_3u	800	766	85.24
47	B_3u	484	464	15.46
48	B_3u	173	166	1.99

Unscaled Zero Point Vibrational Energy (zpe) 32357.7 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 30988.9 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 B2PLYP/cc-pVDZ

A	B	C
0.10340	0.04083	0.02927

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

Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.407
C2	2.440	0.710
C3	2.440	-0.710
C4	1.247	-1.407
C5	-1.247	-1.407
C6	-2.440	-0.710
C7	-2.440	0.710
C8	-1.247	1.407
C9	0.000	0.718
C10	0.000	-0.718
H11	1.244	2.500
H12	3.389	1.250
H13	3.389	-1.250
H14	1.244	-2.500
H15	-1.244	-2.500
H16	-3.389	-1.250
H17	-3.389	1.250
H18	-1.244	2.500

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3813	2.4298	2.8133	3.7595	4.2512	3.7520	2.4939	1.4246	2.4632	1.0930	2.1478	3.4128	3.9064	4.6329	5.3433	4.6386	2.7201
C2	1.3813		1.4203	2.4298	4.2512	5.0821	4.8796	3.7520	2.4398	2.8269	2.1524	1.0921	2.1780	3.4254	4.8860	6.1497	5.8538	4.0954
C3	2.4298	1.4203		1.3813	3.7520	4.8796	5.0821	4.2512	2.8269	2.4398	3.4254	2.1780	1.0921	2.1524	4.0954	5.8538	6.1497	4.8860
C4	2.8133	2.4298	1.3813		2.4939	3.7520	4.2512	3.7595	2.4632	1.4246	3.9064	3.4128	2.1478	1.0930	2.7201	4.6386	5.3433	4.6329
C5	3.7595	4.2512	3.7520	2.4939		1.3813	2.4298	2.8133	2.4632	1.4246	4.6329	5.3433	4.6386	2.7201	1.0930	2.1478	3.4128	3.9064
C6	4.2512	5.0821	4.8796	3.7520	1.3813		1.4203	2.4298	2.8269	2.4398	4.8860	6.1497	5.8538	4.0954	2.1524	1.0921	2.1780	3.4254
C7	3.7520	4.8796	5.0821	4.2512	2.4298	1.4203		1.3813	2.4398	2.8269	4.0954	5.8538	6.1497	4.8860	3.4254	2.1780	1.0921	2.1524
C8	2.4939	3.7520	4.2512	3.7595	2.8133	2.4298	1.3813		1.4246	2.4632	2.7201	4.6386	5.3433	4.6329	3.9064	3.4128	2.1478	1.0930
C9	1.4246	2.4398	2.8269	2.4632	2.4632	2.8269	2.4398	1.4246		1.4353	2.1733	3.4306	3.9189	3.4494	3.4494	3.9189	3.4306	2.1733
C10	2.4632	2.8269	2.4398	1.4246	1.4246	2.4398	2.8269	2.4632	1.4353		3.4494	3.9189	3.4306	2.1733	2.1733	3.4306	3.9189	3.4494
H11	1.0930	2.1524	3.4254	3.9064	4.6329	4.8860	4.0954	2.7201	2.1733	3.4494		2.4825	4.3200	4.9994	5.5842	5.9603	4.7985	2.4878
H12	2.1478	1.0921	2.1780	3.4128	5.3433	6.1497	5.8538	4.6386	3.4306	3.9189	2.4825		2.5002	4.3200	5.9603	7.2245	6.7781	4.7985
H13	3.4128	2.1780	1.0921	2.1478	4.6386	5.8538	6.1497	5.3433	3.9189	3.4306	4.3200	2.5002		2.4825	4.7985	6.7781	7.2245	5.9603
H14	3.9064	3.4254	2.1524	1.0930	2.7201	4.0954	4.8860	4.6329	3.4494	2.1733	4.9994	4.3200	2.4825		2.4878	4.7985	5.9603	5.5842
H15	4.6329	4.8860	4.0954	2.7201	1.0930	2.1524	3.4254	3.9064	3.4494	2.1733	5.5842	5.9603	4.7985	2.4878		2.4825	4.3200	4.9994
H16	5.3433	6.1497	5.8538	4.6386	2.1478	1.0921	2.1780	3.4128	3.9189	3.4306	5.9603	7.2245	6.7781	4.7985	2.4825		2.5002	4.3200
H17	4.6386	5.8538	6.1497	5.3433	3.4128	2.1780	1.0921	2.1478	3.4306	3.9189	4.7985	6.7781	7.2245	5.9603	4.3200	2.5002		2.4825
H18	2.7201	4.0954	4.8860	4.6329	3.9064	3.4254	2.1524	1.0930	2.1733	3.4494	2.4878	4.7985	5.9603	5.5842	4.9994	4.3200	2.4825

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.280	C1	C2	H12	120.086
C1	C9	C8	122.152	C1	C9	C10	118.924
C2	C1	C9	120.796	C2	C1	H11	120.438
C2	C3	C4	120.280	C2	C3	H13	119.634
C3	C2	H12	119.634	C3	C4	C10	120.796
C3	C4	H14	120.438	C4	C3	H13	120.086
C4	C10	C5	122.152	C4	C10	C9	118.924
C5	C6	C7	120.280	C5	C6	H16	120.086
C5	C10	C9	118.924	C6	C5	C10	120.796
C6	C5	H15	120.438	C6	C7	C8	120.280
C6	C7	H17	119.634	C7	C6	H16	119.634
C7	C8	C9	120.796	C7	C8	H18	120.438
C8	C7	H17	120.086	C8	C9	C10	118.924
C9	C1	H11	118.766	C9	C8	H18	118.766
C10	C4	H14	118.766	C10	C5	H15	118.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.023
2	C	0.020
3	C	0.020
4	C	0.023
5	C	0.023
6	C	0.020
7	C	0.020
8	C	0.023
9	C	-0.016
10	C	-0.016
11	H	-0.024
12	H	-0.011
13	H	-0.011
14	H	-0.024
15	H	-0.024
16	H	-0.011
17	H	-0.011
18	H	-0.024

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	-63.627	0.000	0.000
y	0.000	-51.805	0.000
z	0.000	0.000	-52.196

Traceless
	x	y	z
x	-11.626	0.000	0.000
y	0.000	6.106	0.000
z	0.000	0.000	5.521

Polar
3z²-r²	11.041
x²-y²	-11.821
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	5.539	0.000	0.000
y	0.000	23.501	0.000
z	0.000	0.000	17.029

<r²> (average value of r²) Å²

<r²>	364.229
(<r²>)^1/2	19.085

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP/cc-pVDZ

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: B2PLYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)