CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-385.378758
Energy at 298.15K	-385.387358
HF Energy	-385.378758
Nuclear repulsion energy	457.473830

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 HSEh1PBE/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3110	0.00
2	A_g	3218	3079	0.00
3	A_g	1658	1586	0.00
4	A_g	1526	1460	0.00
5	A_g	1466	1402	0.00
6	A_g	1221	1168	0.00
7	A_g	1074	1027	0.00
8	A_g	791	757	0.00
9	A_g	535	511	0.00
10	A_u	1033	988	0.00
11	A_u	879	841	0.00
12	A_u	654	626	0.00
13	A_u	193	184	0.00
14	B_1g	988	945	0.00
15	B_1g	752	719	0.00
16	B_1g	404	387	0.00
17	B_1u	3234	3094	60.93
18	B_1u	3213	3074	8.89
19	B_1u	1681	1608	6.07
20	B_1u	1456	1393	5.08
21	B_1u	1327	1270	8.54
22	B_1u	1181	1130	5.12
23	B_1u	831	795	0.12
24	B_1u	373	356	1.27
25	B_2g	1043	997	0.00
26	B_2g	930	889	0.00
27	B_2g	804	770	0.00
28	B_2g	491	469	0.00
29	B_2u	3250	3109	55.48
30	B_2u	3216	3077	0.75
31	B_2u	1589	1520	10.53
32	B_2u	1444	1382	1.97
33	B_2u	1275	1220	2.92
34	B_2u	1221	1168	1.17
35	B_2u	1064	1018	5.77
36	B_2u	654	626	3.34
37	B_3g	3233	3093	0.00
38	B_3g	3212	3073	0.00
39	B_3g	1718	1643	0.00
40	B_3g	1529	1463	0.00
41	B_3g	1308	1251	0.00
42	B_3g	1206	1154	0.00
43	B_3g	977	934	0.00
44	B_3g	533	509	0.00
45	B_3u	1010	966	6.04
46	B_3u	828	792	140.37
47	B_3u	500	479	21.25
48	B_3u	180	172	2.50

Unscaled Zero Point Vibrational Energy (zpe) 33076.1 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 31640.6 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 HSEh1PBE/6-31G

A	B	C
0.10409	0.04109	0.02946

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.402
C2	2.432	0.708
C3	2.432	-0.708
C4	1.243	-1.402
C5	-1.243	-1.402
C6	-2.432	-0.708
C7	-2.432	0.708
C8	-1.243	1.402
C9	0.000	0.716
C10	0.000	-0.716
H11	1.239	2.489
H12	3.376	1.243
H13	3.376	-1.243
H14	1.239	-2.489
H15	-1.239	-2.489
H16	-3.376	-1.243
H17	-3.376	1.243
H18	-1.239	2.489

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3768	2.4222	2.8046	3.7482	4.2383	3.7405	2.4866	1.4200	2.4563	1.0862	2.1388	3.3980	3.8908	4.6152	5.3232	4.6222	2.7096
C2	1.3768		1.4160	2.4222	4.2383	5.0664	4.8645	3.7405	2.4323	2.8185	2.1433	1.0850	2.1673	3.4120	4.8679	6.1273	5.8330	4.0803
C3	2.4222	1.4160		1.3768	3.7405	4.8645	5.0664	4.2383	2.8185	2.4323	3.4120	2.1673	1.0850	2.1433	4.0803	5.8330	6.1273	4.8679
C4	2.8046	2.4222	1.3768		2.4866	3.7405	4.2383	3.7482	2.4563	1.4200	3.8908	3.3980	2.1388	1.0862	2.7096	4.6222	5.3232	4.6152
C5	3.7482	4.2383	3.7405	2.4866		1.3768	2.4222	2.8046	2.4563	1.4200	4.6152	5.3232	4.6222	2.7096	1.0862	2.1388	3.3980	3.8908
C6	4.2383	5.0664	4.8645	3.7405	1.3768		1.4160	2.4222	2.8185	2.4323	4.8679	6.1273	5.8330	4.0803	2.1433	1.0850	2.1673	3.4120
C7	3.7405	4.8645	5.0664	4.2383	2.4222	1.4160		1.3768	2.4323	2.8185	4.0803	5.8330	6.1273	4.8679	3.4120	2.1673	1.0850	2.1433
C8	2.4866	3.7405	4.2383	3.7482	2.8046	2.4222	1.3768		1.4200	2.4563	2.7096	4.6222	5.3232	4.6152	3.8908	3.3980	2.1388	1.0862
C9	1.4200	2.4323	2.8185	2.4563	2.4563	2.8185	2.4323	1.4200		1.4323	2.1625	3.4170	3.9034	3.4359	3.4359	3.9034	3.4170	2.1625
C10	2.4563	2.8185	2.4323	1.4200	1.4200	2.4323	2.8185	2.4563	1.4323		3.4359	3.9034	3.4170	2.1625	2.1625	3.4170	3.9034	3.4359
H11	1.0862	2.1433	3.4120	3.8908	4.6152	4.8679	4.0803	2.7096	2.1625	3.4359		2.4736	4.3001	4.9770	5.5599	5.9350	4.7804	2.4782
H12	2.1388	1.0850	2.1673	3.3980	5.3232	6.1273	5.8330	4.6222	3.4170	3.9034	2.4736		2.4859	4.3001	5.9350	7.1954	6.7523	4.7804
H13	3.3980	2.1673	1.0850	2.1388	4.6222	5.8330	6.1273	5.3232	3.9034	3.4170	4.3001	2.4859		2.4736	4.7804	6.7523	7.1954	5.9350
H14	3.8908	3.4120	2.1433	1.0862	2.7096	4.0803	4.8679	4.6152	3.4359	2.1625	4.9770	4.3001	2.4736		2.4782	4.7804	5.9350	5.5599
H15	4.6152	4.8679	4.0803	2.7096	1.0862	2.1433	3.4120	3.8908	3.4359	2.1625	5.5599	5.9350	4.7804	2.4782		2.4736	4.3001	4.9770
H16	5.3232	6.1273	5.8330	4.6222	2.1388	1.0850	2.1673	3.3980	3.9034	3.4170	5.9350	7.1954	6.7523	4.7804	2.4736		2.4859	4.3001
H17	4.6222	5.8330	6.1273	5.3232	3.3980	2.1673	1.0850	2.1388	3.4170	3.9034	4.7804	6.7523	7.1954	5.9350	4.3001	2.4859		2.4736
H18	2.7096	4.0803	4.8679	4.6152	3.8908	3.4120	2.1433	1.0862	2.1625	3.4359	2.4782	4.7804	5.9350	5.5599	4.9770	4.3001	2.4736

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.282	C1	C2	H12	120.178
C1	C9	C8	122.214	C1	C9	C10	118.893
C2	C1	C9	120.825	C2	C1	H11	120.504
C2	C3	C4	120.282	C2	C3	H13	119.540
C3	C2	H12	119.540	C3	C4	C10	120.825
C3	C4	H14	120.504	C4	C3	H13	120.178
C4	C10	C5	122.214	C4	C10	C9	118.893
C5	C6	C7	120.282	C5	C6	H16	120.178
C5	C10	C9	118.893	C6	C5	C10	120.825
C6	C5	H15	120.504	C6	C7	C8	120.282
C6	C7	H17	119.540	C7	C6	H16	119.540
C7	C8	C9	120.825	C7	C8	H18	120.504
C8	C7	H17	120.178	C8	C9	C10	118.893
C9	C1	H11	118.671	C9	C8	H18	118.671
C10	C4	H14	118.671	C10	C5	H15	118.671

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.172
3	C	-0.172
4	C	-0.173
5	C	-0.173
6	C	-0.172
7	C	-0.172
8	C	-0.173
9	C	0.024
10	C	0.024
11	H	0.168
12	H	0.164
13	H	0.164
14	H	0.168
15	H	0.168
16	H	0.164
17	H	0.164
18	H	0.168

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	-63.183	0.000	0.000
y	0.000	-50.143	0.000
z	0.000	0.000	-50.438

Traceless
	x	y	z
x	-12.893	0.000	0.000
y	0.000	6.668	0.000
z	0.000	0.000	6.225

Polar
3z²-r²	12.450
x²-y²	-13.040
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	4.406	0.000	0.000
y	0.000	22.287	0.000
z	0.000	0.000	16.062

<r²> (average value of r²) Å²

<r²>	361.239
(<r²>)^1/2	19.006

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)