CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-385.454601
Energy at 298.15K	-385.462837
HF Energy	-385.033719
Nuclear repulsion energy	457.413583

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3234	3070	0.00
2	A_g	3207	3044	0.00
3	A_g	1640	1556	0.00
4	A_g	1517	1440	0.00
5	A_g	1437	1364	0.00
6	A_g	1205	1143	0.00
7	A_g	1062	1009	0.00
8	A_g	780	740	0.00
9	A_g	522	496	0.00
10	A_u	944	896	0.00
11	A_u	842	800	0.00
12	A_u	600	569	0.00
13	A_u	188	178	0.00
14	B_1g	928	881	0.00
15	B_1g	730	693	0.00
16	B_1g	390	370	0.00
17	B_1u	3221	3057	58.92
18	B_1u	3202	3040	11.16
19	B_1u	1663	1579	5.46
20	B_1u	1439	1366	3.87
21	B_1u	1306	1239	8.45
22	B_1u	1164	1105	2.78
23	B_1u	812	770	0.27
24	B_1u	364	345	1.16
25	B_2g	956	908	0.00
26	B_2g	864	820	0.00
27	B_2g	676	642	0.00
28	B_2g	470	446	0.00
29	B_2u	3233	3069	53.52
30	B_2u	3204	3041	0.39
31	B_2u	1577	1497	7.77
32	B_2u	1429	1357	1.42
33	B_2u	1256	1192	1.39
34	B_2u	1196	1136	0.73
35	B_2u	1051	997	4.18
36	B_2u	636	603	3.55
37	B_3g	3220	3057	0.00
38	B_3g	3200	3038	0.00
39	B_3g	1700	1614	0.00
40	B_3g	1513	1437	0.00
41	B_3g	1284	1219	0.00
42	B_3g	1189	1129	0.00
43	B_3g	951	903	0.00
44	B_3g	518	492	0.00
45	B_3u	938	890	1.75
46	B_3u	795	755	102.73
47	B_3u	481	456	12.17
48	B_3u	173	165	1.76

Unscaled Zero Point Vibrational Energy (zpe) 32452.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 30803.8 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/6-31G*

A	B	C
0.10405	0.04108	0.02945

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.404
C2	2.434	0.710
C3	2.434	-0.710
C4	1.246	-1.404
C5	-1.246	-1.404
C6	-2.434	-0.710
C7	-2.434	0.710
C8	-1.246	1.404
C9	0.000	0.714
C10	0.000	-0.714
H11	1.239	2.491
H12	3.380	1.244
H13	3.380	-1.244
H14	1.239	-2.491
H15	-1.239	-2.491
H16	-3.380	-1.244
H17	-3.380	1.244
H18	-1.239	2.491

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3759	2.4250	2.8070	3.7532	4.2438	3.7446	2.4915	1.4240	2.4564	1.0871	2.1400	3.4007	3.8941	4.6195	5.3297	4.6282	2.7125
C2	1.3759		1.4205	2.4250	4.2438	5.0714	4.8684	3.7446	2.4342	2.8200	2.1441	1.0860	2.1713	3.4166	4.8724	6.1337	5.8384	4.0822
C3	2.4250	1.4205		1.3759	3.7446	4.8684	5.0714	4.2438	2.8200	2.4342	3.4166	2.1713	1.0860	2.1441	4.0822	5.8384	6.1337	4.8724
C4	2.8070	2.4250	1.3759		2.4915	3.7446	4.2438	3.7532	2.4564	1.4240	3.8941	3.4007	2.1400	1.0871	2.7125	4.6282	5.3297	4.6195
C5	3.7532	4.2438	3.7446	2.4915		1.3759	2.4250	2.8070	2.4564	1.4240	4.6195	5.3297	4.6282	2.7125	1.0871	2.1400	3.4007	3.8941
C6	4.2438	5.0714	4.8684	3.7446	1.3759		1.4205	2.4250	2.8200	2.4342	4.8724	6.1337	5.8384	4.0822	2.1441	1.0860	2.1713	3.4166
C7	3.7446	4.8684	5.0714	4.2438	2.4250	1.4205		1.3759	2.4342	2.8200	4.0822	5.8384	6.1337	4.8724	3.4166	2.1713	1.0860	2.1441
C8	2.4915	3.7446	4.2438	3.7532	2.8070	2.4250	1.3759		1.4240	2.4564	2.7125	4.6282	5.3297	4.6195	3.8941	3.4007	2.1400	1.0871
C9	1.4240	2.4342	2.8200	2.4564	2.4564	2.8200	2.4342	1.4240		1.4272	2.1665	3.4212	3.9059	3.4355	3.4355	3.9059	3.4212	2.1665
C10	2.4564	2.8200	2.4342	1.4240	1.4240	2.4342	2.8200	2.4564	1.4272		3.4355	3.9059	3.4212	2.1665	2.1665	3.4212	3.9059	3.4355
H11	1.0871	2.1441	3.4166	3.8941	4.6195	4.8724	4.0822	2.7125	2.1665	3.4355		2.4768	4.3047	4.9812	5.5638	5.9402	4.7843	2.4787
H12	2.1400	1.0860	2.1713	3.4007	5.3297	6.1337	5.8384	4.6282	3.4212	3.9059	2.4768		2.4886	4.3047	5.9402	7.2031	6.7595	4.7843
H13	3.4007	2.1713	1.0860	2.1400	4.6282	5.8384	6.1337	5.3297	3.9059	3.4212	4.3047	2.4886		2.4768	4.7843	6.7595	7.2031	5.9402
H14	3.8941	3.4166	2.1441	1.0871	2.7125	4.0822	4.8724	4.6195	3.4355	2.1665	4.9812	4.3047	2.4768		2.4787	4.7843	5.9402	5.5638
H15	4.6195	4.8724	4.0822	2.7125	1.0871	2.1441	3.4166	3.8941	3.4355	2.1665	5.5638	5.9402	4.7843	2.4787		2.4768	4.3047	4.9812
H16	5.3297	6.1337	5.8384	4.6282	2.1400	1.0860	2.1713	3.4007	3.9059	3.4212	5.9402	7.2031	6.7595	4.7843	2.4768		2.4886	4.3047
H17	4.6282	5.8384	6.1337	5.3297	3.4007	2.1713	1.0860	2.1400	3.4212	3.9059	4.7843	6.7595	7.2031	5.9402	4.3047	2.4886		2.4768
H18	2.7125	4.0822	4.8724	4.6195	3.8941	3.4166	2.1441	1.0871	2.1665	3.4355	2.4787	4.7843	5.9402	5.5638	4.9812	4.3047	2.4768

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.255	C1	C2	H12	120.289
C1	C9	C8	122.042	C1	C9	C10	118.979
C2	C1	C9	120.766	C2	C1	H11	120.591
C2	C3	C4	120.255	C2	C3	H13	119.455
C3	C2	H12	119.455	C3	C4	C10	120.766
C3	C4	H14	120.591	C4	C3	H13	120.289
C4	C10	C5	122.042	C4	C10	C9	118.979
C5	C6	C7	120.255	C5	C6	H16	120.289
C5	C10	C9	118.979	C6	C5	C10	120.766
C6	C5	H15	120.591	C6	C7	C8	120.255
C6	C7	H17	119.455	C7	C6	H16	119.455
C7	C8	C9	120.766	C7	C8	H18	120.591
C8	C7	H17	120.289	C8	C9	C10	118.979
C9	C1	H11	118.643	C9	C8	H18	118.643
C10	C4	H14	118.643	C10	C5	H15	118.643

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.167
3	C	-0.167
4	C	-0.195
5	C	-0.195
6	C	-0.167
7	C	-0.167
8	C	-0.195
9	C	0.078
10	C	0.078
11	H	0.162
12	H	0.161
13	H	0.161
14	H	0.162
15	H	0.162
16	H	0.161
17	H	0.161
18	H	0.162

Electric dipole moments

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	4.797	0.000	0.000
y	0.000	22.402	0.000
z	0.000	0.000	16.169

<r²> (average value of r²) Å²

<r²>	361.464
(<r²>)^1/2	19.012

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)