CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-385.512743
Energy at 298.15K	-385.520929
HF Energy	-385.512743
Nuclear repulsion energy	456.921275

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3120	3099	0.00
2	A_g	3094	3073	0.00
3	A_g	1570	1559	0.00
4	A_g	1447	1437	0.00
5	A_g	1383	1373	0.00
6	A_g	1146	1138	0.00
7	A_g	1024	1017	0.00
8	A_g	757	752	0.00
9	A_g	507	503	0.00
10	A_u	953	947	0.00
11	A_u	822	816	0.00
12	A_u	619	615	0.00
13	A_u	180	178	0.00
14	B_1g	921	915	0.00
15	B_1g	703	698	0.00
16	B_1g	382	379	0.00
17	B_1u	3107	3086	52.78
18	B_1u	3089	3067	9.71
19	B_1u	1596	1585	3.46
20	B_1u	1375	1366	5.18
21	B_1u	1251	1242	6.77
22	B_1u	1118	1110	5.18
23	B_1u	788	782	0.07
24	B_1u	351	349	1.20
25	B_2g	959	953	0.00
26	B_2g	871	865	0.00
27	B_2g	766	760	0.00
28	B_2g	462	459	0.00
29	B_2u	3119	3098	41.23
30	B_2u	3092	3070	0.57
31	B_2u	1509	1498	8.05
32	B_2u	1380	1371	0.88
33	B_2u	1213	1204	1.32
34	B_2u	1143	1135	0.41
35	B_2u	1018	1011	8.11
36	B_2u	614	609	2.93
37	B_3g	3106	3085	0.00
38	B_3g	3088	3066	0.00
39	B_3g	1624	1612	0.00
40	B_3g	1449	1439	0.00
41	B_3g	1232	1223	0.00
42	B_3g	1137	1129	0.00
43	B_3g	924	918	0.00
44	B_3g	502	498	0.00
45	B_3u	938	931	3.77
46	B_3u	773	767	101.18
47	B_3u	470	467	18.63
48	B_3u	167	166	2.28

Unscaled Zero Point Vibrational Energy (zpe) 31427.0 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 31210.1 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 PBEPBE/cc-pVTZ

A	B	C
0.10386	0.04101	0.02940

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.403
C2	2.434	0.708
C3	2.434	-0.708
C4	1.244	-1.403
C5	-1.244	-1.403
C6	-2.434	-0.708
C7	-2.434	0.708
C8	-1.244	1.403
C9	0.000	0.718
C10	0.000	-0.718
H11	1.240	2.495
H12	3.383	1.247
H13	3.383	-1.247
H14	1.240	-2.495
H15	-1.240	-2.495
H16	-3.383	-1.247
H17	-3.383	1.247
H18	-1.240	2.495

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3789	2.4236	2.8065	3.7503	4.2409	3.7433	2.4875	1.4199	2.4593	1.0921	2.1449	3.4056	3.8987	4.6229	5.3318	4.6294	2.7137
C2	1.3789		1.4155	2.4236	4.2409	5.0703	4.8687	3.7433	2.4344	2.8213	2.1497	1.0910	2.1724	3.4184	4.8749	6.1368	5.8422	4.0865
C3	2.4236	1.4155		1.3789	3.7433	4.8687	5.0703	4.2409	2.8213	2.4344	3.4184	2.1724	1.0910	2.1497	4.0865	5.8422	6.1368	4.8749
C4	2.8065	2.4236	1.3789		2.4875	3.7433	4.2409	3.7503	2.4593	1.4199	3.8987	3.4056	2.1449	1.0921	2.7137	4.6294	5.3318	4.6229
C5	3.7503	4.2409	3.7433	2.4875		1.3789	2.4236	2.8065	2.4593	1.4199	4.6229	5.3318	4.6294	2.7137	1.0921	2.1449	3.4056	3.8987
C6	4.2409	5.0703	4.8687	3.7433	1.3789		1.4155	2.4236	2.8213	2.4344	4.8749	6.1368	5.8422	4.0865	2.1497	1.0910	2.1724	3.4184
C7	3.7433	4.8687	5.0703	4.2409	2.4236	1.4155		1.3789	2.4344	2.8213	4.0865	5.8422	6.1368	4.8749	3.4184	2.1724	1.0910	2.1497
C8	2.4875	3.7433	4.2409	3.7503	2.8065	2.4236	1.3789		1.4199	2.4593	2.7137	4.6294	5.3318	4.6229	3.8987	3.4056	2.1449	1.0921
C9	1.4199	2.4344	2.8213	2.4593	2.4593	2.8213	2.4344	1.4199		1.4366	2.1672	3.4240	3.9122	3.4448	3.4448	3.9122	3.4240	2.1672
C10	2.4593	2.8213	2.4344	1.4199	1.4199	2.4344	2.8213	2.4593	1.4366		3.4448	3.9122	3.4240	2.1672	2.1672	3.4240	3.9122	3.4448
H11	1.0921	2.1497	3.4184	3.8987	4.6229	4.8749	4.0865	2.7137	2.1672	3.4448		2.4799	4.3120	4.9908	5.5734	5.9480	4.7891	2.4809
H12	2.1449	1.0910	2.1724	3.4056	5.3318	6.1368	5.8422	4.6294	3.4240	3.9122	2.4799		2.4932	4.3120	5.9480	7.2107	6.7659	4.7891
H13	3.4056	2.1724	1.0910	2.1449	4.6294	5.8422	6.1368	5.3318	3.9122	3.4240	4.3120	2.4932		2.4799	4.7891	6.7659	7.2107	5.9480
H14	3.8987	3.4184	2.1497	1.0921	2.7137	4.0865	4.8749	4.6229	3.4448	2.1672	4.9908	4.3120	2.4799		2.4809	4.7891	5.9480	5.5734
H15	4.6229	4.8749	4.0865	2.7137	1.0921	2.1497	3.4184	3.8987	3.4448	2.1672	5.5734	5.9480	4.7891	2.4809		2.4799	4.3120	4.9908
H16	5.3318	6.1368	5.8422	4.6294	2.1449	1.0910	2.1724	3.4056	3.9122	3.4240	5.9480	7.2107	6.7659	4.7891	2.4799		2.4932	4.3120
H17	4.6294	5.8422	6.1368	5.3318	3.4056	2.1724	1.0910	2.1449	3.4240	3.9122	4.7891	6.7659	7.2107	5.9480	4.3120	2.4932		2.4799
H18	2.7137	4.0865	4.8749	4.6229	3.8987	3.4184	2.1497	1.0921	2.1672	3.4448	2.4809	4.7891	5.9480	5.5734	4.9908	4.3120	2.4799

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.292	C1	C2	H12	120.109
C1	C9	C8	122.316	C1	C9	C10	118.842
C2	C1	C9	120.866	C2	C1	H11	120.467
C2	C3	C4	120.292	C2	C3	H13	119.599
C3	C2	H12	119.599	C3	C4	C10	120.866
C3	C4	H14	120.467	C4	C3	H13	120.109
C4	C10	C5	122.316	C4	C10	C9	118.842
C5	C6	C7	120.292	C5	C6	H16	120.109
C5	C10	C9	118.842	C6	C5	C10	120.866
C6	C5	H15	120.467	C6	C7	C8	120.292
C6	C7	H17	119.599	C7	C6	H16	119.599
C7	C8	C9	120.866	C7	C8	H18	120.467
C8	C7	H17	120.109	C8	C9	C10	118.842
C9	C1	H11	118.667	C9	C8	H18	118.667
C10	C4	H14	118.667	C10	C5	H15	118.667

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.117
2	C	-0.113
3	C	-0.113
4	C	-0.117
5	C	-0.117
6	C	-0.113
7	C	-0.113
8	C	-0.117
9	C	0.090
10	C	0.090
11	H	0.087
12	H	0.098
13	H	0.098
14	H	0.087
15	H	0.087
16	H	0.098
17	H	0.098
18	H	0.087

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	-63.411	0.000	0.000
y	0.000	-51.618	0.000
z	0.000	0.000	-51.939

Traceless
	x	y	z
x	-11.632	0.000	0.000
y	0.000	6.057	0.000
z	0.000	0.000	5.575

Polar
3z²-r²	11.151
x²-y²	-11.793
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	7.669	0.000	0.000
y	0.000	25.129	0.000
z	0.000	0.000	18.120

<r²> (average value of r²) Å²

<r²>	362.646
(<r²>)^1/2	19.043

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBE/cc-pVTZ

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: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)