CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVDZ

	hartrees
Energy at 0K	-385.459403
Energy at 298.15K	-385.467854
HF Energy	-385.459403
Nuclear repulsion energy	457.703453

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 PBE1PBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3105	0.00
2	A_g	3203	3079	0.00
3	A_g	1654	1590	0.00
4	A_g	1493	1435	0.00
5	A_g	1453	1397	0.00
6	A_g	1172	1127	0.00
7	A_g	1060	1019	0.00
8	A_g	785	755	0.00
9	A_g	521	501	0.00
10	A_u	1003	965	0.00
11	A_u	858	825	0.00
12	A_u	640	615	0.00
13	A_u	188	181	0.00
14	B_1g	968	930	0.00
15	B_1g	734	705	0.00
16	B_1g	397	382	0.00
17	B_1u	3216	3092	42.63
18	B_1u	3197	3074	4.73
19	B_1u	1673	1608	4.05
20	B_1u	1409	1355	6.32
21	B_1u	1281	1232	6.79
22	B_1u	1147	1103	6.26
23	B_1u	807	776	0.16
24	B_1u	363	349	1.41
25	B_2g	1009	970	0.00
26	B_2g	909	874	0.00
27	B_2g	797	767	0.00
28	B_2g	481	463	0.00
29	B_2u	3229	3104	30.86
30	B_2u	3200	3077	0.63
31	B_2u	1572	1512	8.37
32	B_2u	1429	1374	1.59
33	B_2u	1246	1198	2.05
34	B_2u	1163	1118	0.82
35	B_2u	1051	1011	8.18
36	B_2u	628	604	3.66
37	B_3g	3215	3092	0.00
38	B_3g	3196	3073	0.00
39	B_3g	1713	1647	0.00
40	B_3g	1499	1441	0.00
41	B_3g	1260	1212	0.00
42	B_3g	1167	1122	0.00
43	B_3g	944	907	0.00
44	B_3g	515	495	0.00
45	B_3u	985	947	2.68
46	B_3u	805	774	90.17
47	B_3u	490	471	18.32
48	B_3u	175	168	2.20

Unscaled Zero Point Vibrational Energy (zpe) 32562.3 cm^-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 31308.6 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 PBE1PBE/cc-pVDZ

A	B	C
0.10424	0.04116	0.02951

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

Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.400
C2	2.429	0.707
C3	2.429	-0.707
C4	1.242	-1.400
C5	-1.242	-1.400
C6	-2.429	-0.707
C7	-2.429	0.707
C8	-1.242	1.400
C9	0.000	0.714
C10	0.000	-0.714
H11	1.239	2.493
H12	3.379	1.247
H13	3.379	-1.247
H14	1.239	-2.493
H15	-1.239	-2.493
H16	-3.379	-1.247
H17	-3.379	1.247
H18	-1.239	2.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3747	2.4191	2.8007	3.7437	4.2335	3.7364	2.4843	1.4189	2.4526	1.0928	2.1420	3.4020	3.8935	4.6166	5.3255	4.6234	2.7107
C2	1.3747		1.4147	2.4191	4.2335	5.0606	4.8589	3.7364	2.4294	2.8149	2.1465	1.0920	2.1728	3.4149	4.8680	6.1281	5.8331	4.0796
C3	2.4191	1.4147		1.3747	3.7364	4.8589	5.0606	4.2335	2.8149	2.4294	3.4149	2.1728	1.0920	2.1465	4.0796	5.8331	6.1281	4.8680
C4	2.8007	2.4191	1.3747		2.4843	3.7364	4.2335	3.7437	2.4526	1.4189	3.8935	3.4020	2.1420	1.0928	2.7107	4.6234	5.3255	4.6166
C5	3.7437	4.2335	3.7364	2.4843		1.3747	2.4191	2.8007	2.4526	1.4189	4.6166	5.3255	4.6234	2.7107	1.0928	2.1420	3.4020	3.8935
C6	4.2335	5.0606	4.8589	3.7364	1.3747		1.4147	2.4191	2.8149	2.4294	4.8680	6.1281	5.8331	4.0796	2.1465	1.0920	2.1728	3.4149
C7	3.7364	4.8589	5.0606	4.2335	2.4191	1.4147		1.3747	2.4294	2.8149	4.0796	5.8331	6.1281	4.8680	3.4149	2.1728	1.0920	2.1465
C8	2.4843	3.7364	4.2335	3.7437	2.8007	2.4191	1.3747		1.4189	2.4526	2.7107	4.6234	5.3255	4.6166	3.8935	3.4020	2.1420	1.0928
C9	1.4189	2.4294	2.8149	2.4526	2.4526	2.8149	2.4294	1.4189		1.4288	2.1675	3.4204	3.9068	3.4384	3.4384	3.9068	3.4204	2.1675
C10	2.4526	2.8149	2.4294	1.4189	1.4189	2.4294	2.8149	2.4526	1.4288		3.4384	3.9068	3.4204	2.1675	2.1675	3.4204	3.9068	3.4384
H11	1.0928	2.1465	3.4149	3.8935	4.6166	4.8680	4.0796	2.7107	2.1675	3.4384		2.4765	4.3093	4.9863	5.5677	5.9420	4.7824	2.4770
H12	2.1420	1.0920	2.1728	3.4020	5.3255	6.1281	5.8331	4.6234	3.4204	3.9068	2.4765		2.4942	4.3093	5.9420	7.2030	6.7574	4.7824
H13	3.4020	2.1728	1.0920	2.1420	4.6234	5.8331	6.1281	5.3255	3.9068	3.4204	4.3093	2.4942		2.4765	4.7824	6.7574	7.2030	5.9420
H14	3.8935	3.4149	2.1465	1.0928	2.7107	4.0796	4.8680	4.6166	3.4384	2.1675	4.9863	4.3093	2.4765		2.4770	4.7824	5.9420	5.5677
H15	4.6166	4.8680	4.0796	2.7107	1.0928	2.1465	3.4149	3.8935	3.4384	2.1675	5.5677	5.9420	4.7824	2.4770		2.4765	4.3093	4.9863
H16	5.3255	6.1281	5.8331	4.6234	2.1420	1.0920	2.1728	3.4020	3.9068	3.4204	5.9420	7.2030	6.7574	4.7824	2.4765		2.4942	4.3093
H17	4.6234	5.8331	6.1281	5.3255	3.4020	2.1728	1.0920	2.1420	3.4204	3.9068	4.7824	6.7574	7.2030	5.9420	4.3093	2.4942		2.4765
H18	2.7107	4.0796	4.8680	4.6166	3.8935	3.4149	2.1465	1.0928	2.1675	3.4384	2.4770	4.7824	5.9420	5.5677	4.9863	4.3093	2.4765

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.270	C1	C2	H12	120.107
C1	C9	C8	122.184	C1	C9	C10	118.908
C2	C1	C9	120.822	C2	C1	H11	120.460
C2	C3	C4	120.270	C2	C3	H13	119.622
C3	C2	H12	119.622	C3	C4	C10	120.822
C3	C4	H14	120.460	C4	C3	H13	120.107
C4	C10	C5	122.184	C4	C10	C9	118.908
C5	C6	C7	120.270	C5	C6	H16	120.107
C5	C10	C9	118.908	C6	C5	C10	120.822
C6	C5	H15	120.460	C6	C7	C8	120.270
C6	C7	H17	119.622	C7	C6	H16	119.622
C7	C8	C9	120.822	C7	C8	H18	120.460
C8	C7	H17	120.107	C8	C9	C10	118.908
C9	C1	H11	118.718	C9	C8	H18	118.718
C10	C4	H14	118.718	C10	C5	H15	118.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.005
3	C	0.005
4	C	0.005
5	C	0.005
6	C	0.005
7	C	0.005
8	C	0.005
9	C	-0.010
10	C	-0.010
11	H	-0.009
12	H	0.005
13	H	0.005
14	H	-0.009
15	H	-0.009
16	H	0.005
17	H	0.005
18	H	-0.009

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	-63.334	0.000	0.000
y	0.000	-50.624	0.000
z	0.000	0.000	-51.028

Traceless
	x	y	z
x	-12.508	0.000	0.000
y	0.000	6.557	0.000
z	0.000	0.000	5.951

Polar
3z²-r²	11.902
x²-y²	-12.710
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	5.609	0.000	0.000
y	0.000	23.450	0.000
z	0.000	0.000	16.964

<r²> (average value of r²) Å²

<r²>	361.108
(<r²>)^1/2	19.003

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)