CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-385.499299
Energy at 298.15K	-385.507236
HF Energy	-385.059896
Nuclear repulsion energy	457.010670

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3083	0.00
2	A_g	3211	3058	0.00
3	A_g	1629	1552	0.00
4	A_g	1505	1433	0.00
5	A_g	1431	1363	0.00
6	A_g	1195	1138	0.00
7	A_g	1055	1005	0.00
8	A_g	776	739	0.00
9	A_g	520	495	0.00
10	A_u	942	898	0.00
11	A_u	835	795	0.00
12	A_u	522	497	0.00
13	A_u	174	165	0.00
14	B_1g	934	890	0.00
15	B_1g	722	687	0.00
16	B_1g	375	357	0.00
17	B_1u	3224	3071	54.06
18	B_1u	3206	3053	10.19
19	B_1u	1650	1571	2.65
20	B_1u	1429	1361	3.86
21	B_1u	1297	1235	8.01
22	B_1u	1156	1101	4.82
23	B_1u	809	770	0.17
24	B_1u	363	346	1.51
25	B_2g	956	910	0.00
26	B_2g	855	814	0.00
27	B_2g	515	490	0.00
28	B_2g	353	336	0.00
29	B_2u	3236	3082	44.79
30	B_2u	3208	3055	0.35
31	B_2u	1565	1490	6.99
32	B_2u	1424	1356	0.53
33	B_2u	1248	1188	1.05
34	B_2u	1186	1129	0.73
35	B_2u	1043	993	8.21
36	B_2u	633	603	3.36
37	B_3g	3224	3070	0.00
38	B_3g	3204	3052	0.00
39	B_3g	1689	1608	0.00
40	B_3g	1502	1430	0.00
41	B_3g	1277	1216	0.00
42	B_3g	1180	1124	0.00
43	B_3g	949	903	0.00
44	B_3g	517	492	0.00
45	B_3u	946	901	1.82
46	B_3u	787	749	140.53
47	B_3u	461	439	19.82
48	B_3u	166	158	3.18

Unscaled Zero Point Vibrational Energy (zpe) 32157.4 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 30626.7 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/6-31+G**

A	B	C
0.10388	0.04099	0.02939

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.405
C2	2.437	0.711
C3	2.437	-0.711
C4	1.247	-1.405
C5	-1.247	-1.405
C6	-2.437	-0.711
C7	-2.437	0.711
C8	-1.247	1.405
C9	0.000	0.714
C10	0.000	-0.714
H11	1.241	2.491
H12	3.381	1.245
H13	3.381	-1.245
H14	1.241	-2.491
H15	-1.241	-2.491
H16	-3.381	-1.245
H17	-3.381	1.245
H18	-1.241	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		1.3777	2.4277	2.8099	3.7572	4.2487	3.7491	2.4942	1.4256	2.4588	1.0857	2.1402	3.4022	3.8955	4.6225	5.3332	4.6312	2.7149
C2	1.3777		1.4221	2.4277	4.2487	5.0777	4.8745	3.7491	2.4372	2.8234	2.1441	1.0845	2.1716	3.4177	4.8767	6.1384	5.8430	4.0864
C3	2.4277	1.4221		1.3777	3.7491	4.8745	5.0777	4.2487	2.8234	2.4372	3.4177	2.1716	1.0845	2.1441	4.0864	5.8430	6.1384	4.8767
C4	2.8099	2.4277	1.3777		2.4942	3.7491	4.2487	3.7572	2.4588	1.4256	3.8955	3.4022	2.1402	1.0857	2.7149	4.6312	5.3332	4.6225
C5	3.7572	4.2487	3.7491	2.4942		1.3777	2.4277	2.8099	2.4588	1.4256	4.6225	5.3332	4.6312	2.7149	1.0857	2.1402	3.4022	3.8955
C6	4.2487	5.0777	4.8745	3.7491	1.3777		1.4221	2.4277	2.8234	2.4372	4.8767	6.1384	5.8430	4.0864	2.1441	1.0845	2.1716	3.4177
C7	3.7491	4.8745	5.0777	4.2487	2.4277	1.4221		1.3777	2.4372	2.8234	4.0864	5.8430	6.1384	4.8767	3.4177	2.1716	1.0845	2.1441
C8	2.4942	3.7491	4.2487	3.7572	2.8099	2.4277	1.3777		1.4256	2.4588	2.7149	4.6312	5.3332	4.6225	3.8955	3.4022	2.1402	1.0857
C9	1.4256	2.4372	2.8234	2.4588	2.4588	2.8234	2.4372	1.4256		1.4284	2.1671	3.4227	3.9077	3.4368	3.4368	3.9077	3.4227	2.1671
C10	2.4588	2.8234	2.4372	1.4256	1.4256	2.4372	2.8234	2.4588	1.4284		3.4368	3.9077	3.4227	2.1671	2.1671	3.4227	3.9077	3.4368
H11	1.0857	2.1441	3.4177	3.8955	4.6225	4.8767	4.0864	2.7149	2.1671	3.4368		2.4762	4.3048	4.9811	5.5656	5.9431	4.7876	2.4827
H12	2.1402	1.0845	2.1716	3.4022	5.3332	6.1384	5.8430	4.6312	3.4227	3.9077	2.4762		2.4893	4.3048	5.9431	7.2062	6.7626	4.7876
H13	3.4022	2.1716	1.0845	2.1402	4.6312	5.8430	6.1384	5.3332	3.9077	3.4227	4.3048	2.4893		2.4762	4.7876	6.7626	7.2062	5.9431
H14	3.8955	3.4177	2.1441	1.0857	2.7149	4.0864	4.8767	4.6225	3.4368	2.1671	4.9811	4.3048	2.4762		2.4827	4.7876	5.9431	5.5656
H15	4.6225	4.8767	4.0864	2.7149	1.0857	2.1441	3.4177	3.8955	3.4368	2.1671	5.5656	5.9431	4.7876	2.4827		2.4762	4.3048	4.9811
H16	5.3332	6.1384	5.8430	4.6312	2.1402	1.0845	2.1716	3.4022	3.9077	3.4227	5.9431	7.2062	6.7626	4.7876	2.4762		2.4893	4.3048
H17	4.6312	5.8430	6.1384	5.3332	3.4022	2.1716	1.0845	2.1402	3.4227	3.9077	4.7876	6.7626	7.2062	5.9431	4.3048	2.4893		2.4762
H18	2.7149	4.0864	4.8767	4.6225	3.8955	3.4177	2.1441	1.0857	2.1671	3.4368	2.4827	4.7876	5.9431	5.5656	4.9811	4.3048	2.4762

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.244	C1	C2	H12	120.279
C1	C9	C8	122.038	C1	C9	C10	118.981
C2	C1	C9	120.775	C2	C1	H11	120.548
C2	C3	C4	120.244	C2	C3	H13	119.477
C3	C2	H12	119.477	C3	C4	C10	120.775
C3	C4	H14	120.548	C4	C3	H13	120.279
C4	C10	C5	122.038	C4	C10	C9	118.981
C5	C6	C7	120.244	C5	C6	H16	120.279
C5	C10	C9	118.981	C6	C5	C10	120.775
C6	C5	H15	120.548	C6	C7	C8	120.244
C6	C7	H17	119.477	C7	C6	H16	119.477
C7	C8	C9	120.775	C7	C8	H18	120.548
C8	C7	H17	120.279	C8	C9	C10	118.981
C9	C1	H11	118.677	C9	C8	H18	118.677
C10	C4	H14	118.677	C10	C5	H15	118.677

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.014
2	C	-0.194
3	C	-0.194
4	C	-0.014
5	C	-0.014
6	C	-0.194
7	C	-0.194
8	C	-0.014
9	C	-0.162
10	C	-0.162
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.144
16	H	0.144
17	H	0.144
18	H	0.144

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	9.144	0.000	0.000
y	0.000	24.574	0.000
z	0.000	0.000	17.770

<r²> (average value of r²) Å²

<r²>	363.067
(<r²>)^1/2	19.054

All results from a given calculation for C₁₀H₈ (naphthalene)

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

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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All results from a given calculation for C10H8 (naphthalene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)