CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-383.268351
Energy at 298.15K	-383.276610
HF Energy	-383.268351
Nuclear repulsion energy	454.493402

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3147	3118	0.00
2	A_g	3116	3088	0.00
3	A_g	1555	1541	0.00
4	A_g	1469	1455	0.00
5	A_g	1367	1355	0.00
6	A_g	1187	1176	0.00
7	A_g	1024	1015	0.00
8	A_g	755	749	0.00
9	A_g	518	514	0.00
10	A_u	974	965	0.00
11	A_u	825	818	0.00
12	A_u	637	631	0.00
13	A_u	184	182	0.00
14	B_1g	931	922	0.00
15	B_1g	706	699	0.00
16	B_1g	386	382	0.00
17	B_1u	3131	3103	37.22
18	B_1u	3112	3084	7.21
19	B_1u	1591	1577	7.90
20	B_1u	1408	1395	4.56
21	B_1u	1281	1269	9.73
22	B_1u	1142	1131	4.07
23	B_1u	805	798	0.04
24	B_1u	361	357	1.20
25	B_2g	980	971	0.00
26	B_2g	870	862	0.00
27	B_2g	770	763	0.00
28	B_2g	463	459	0.00
29	B_2u	3146	3118	35.52
30	B_2u	3114	3085	0.17
31	B_2u	1507	1493	11.37
32	B_2u	1369	1357	2.17
33	B_2u	1225	1213	1.88
34	B_2u	1190	1180	1.37
35	B_2u	1018	1008	5.34
36	B_2u	636	630	3.06
37	B_3g	3131	3102	0.00
38	B_3g	3111	3082	0.00
39	B_3g	1610	1595	0.00
40	B_3g	1466	1453	0.00
41	B_3g	1264	1253	0.00
42	B_3g	1167	1156	0.00
43	B_3g	949	940	0.00
44	B_3g	517	513	0.00
45	B_3u	949	940	4.59
46	B_3u	777	770	139.19
47	B_3u	469	465	23.51
48	B_3u	167	166	3.32

Unscaled Zero Point Vibrational Energy (zpe) 31737.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 31448.7 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 PBEPBE/3-21G

A	B	C
0.10259	0.04060	0.02909

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.251	1.413
C2	2.447	0.712
C3	2.447	-0.712
C4	1.251	-1.413
C5	-1.251	-1.413
C6	-2.447	-0.712
C7	-2.447	0.712
C8	-1.251	1.413
C9	0.000	0.723
C10	0.000	-0.723
H11	1.245	2.507
H12	3.398	1.250
H13	3.398	-1.250
H14	1.245	-2.507
H15	-1.245	-2.507
H16	-3.398	-1.250
H17	-3.398	1.250
H18	-1.245	2.507

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3861	2.4385	2.8254	3.7735	4.2645	3.7631	2.5012	1.4283	2.4747	1.0943	2.1537	3.4209	3.9197	4.6468	5.3574	4.6516	2.7252
C2	1.3861		1.4246	2.4385	4.2645	5.0966	4.8934	3.7631	2.4467	2.8365	2.1597	1.0929	2.1809	3.4362	4.8983	6.1655	5.8695	4.1050
C3	2.4385	1.4246		1.3861	3.7631	4.8934	5.0966	4.2645	2.8365	2.4467	3.4362	2.1809	1.0929	2.1597	4.1050	5.8695	6.1655	4.8983
C4	2.8254	2.4385	1.3861		2.5012	3.7631	4.2645	3.7735	2.4747	1.4283	3.9197	3.4209	2.1537	1.0943	2.7252	4.6516	5.3574	4.6468
C5	3.7735	4.2645	3.7631	2.5012		1.3861	2.4385	2.8254	2.4747	1.4283	4.6468	5.3574	4.6516	2.7252	1.0943	2.1537	3.4209	3.9197
C6	4.2645	5.0966	4.8934	3.7631	1.3861		1.4246	2.4385	2.8365	2.4467	4.8983	6.1655	5.8695	4.1050	2.1597	1.0929	2.1809	3.4362
C7	3.7631	4.8934	5.0966	4.2645	2.4385	1.4246		1.3861	2.4467	2.8365	4.1050	5.8695	6.1655	4.8983	3.4362	2.1809	1.0929	2.1597
C8	2.5012	3.7631	4.2645	3.7735	2.8254	2.4385	1.3861		1.4283	2.4747	2.7252	4.6516	5.3574	4.6468	3.9197	3.4209	2.1537	1.0943
C9	1.4283	2.4467	2.8365	2.4747	2.4747	2.8365	2.4467	1.4283		1.4454	2.1758	3.4388	3.9293	3.4614	3.4614	3.9293	3.4388	2.1758
C10	2.4747	2.8365	2.4467	1.4283	1.4283	2.4467	2.8365	2.4747	1.4454		3.4614	3.9293	3.4388	2.1758	2.1758	3.4388	3.9293	3.4614
H11	1.0943	2.1597	3.4362	3.9197	4.6468	4.8983	4.1050	2.7252	2.1758	3.4614		2.4930	4.3302	5.0139	5.5984	5.9730	4.8105	2.4904
H12	2.1537	1.0929	2.1809	3.4209	5.3574	6.1655	5.8695	4.6516	3.4388	3.9293	2.4930		2.5002	4.3302	5.9730	7.2416	6.7963	4.8105
H13	3.4209	2.1809	1.0929	2.1537	4.6516	5.8695	6.1655	5.3574	3.9293	3.4388	4.3302	2.5002		2.4930	4.8105	6.7963	7.2416	5.9730
H14	3.9197	3.4362	2.1597	1.0943	2.7252	4.1050	4.8983	4.6468	3.4614	2.1758	5.0139	4.3302	2.4930		2.4904	4.8105	5.9730	5.5984
H15	4.6468	4.8983	4.1050	2.7252	1.0943	2.1597	3.4362	3.9197	3.4614	2.1758	5.5984	5.9730	4.8105	2.4904		2.4930	4.3302	5.0139
H16	5.3574	6.1655	5.8695	4.6516	2.1537	1.0929	2.1809	3.4209	3.9293	3.4388	5.9730	7.2416	6.7963	4.8105	2.4930		2.5002	4.3302
H17	4.6516	5.8695	6.1655	5.3574	3.4209	2.1809	1.0929	2.1537	3.4388	3.9293	4.8105	6.7963	7.2416	5.9730	4.3302	2.5002		2.4930
H18	2.7252	4.1050	4.8983	4.6468	3.9197	3.4362	2.1597	1.0943	2.1758	3.4614	2.4904	4.8105	5.9730	5.5984	5.0139	4.3302	2.4930

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.352	C1	C2	H12	120.171
C1	C9	C8	122.225	C1	C9	C10	118.887
C2	C1	C9	120.760	C2	C1	H11	120.635
C2	C3	C4	120.352	C2	C3	H13	119.476
C3	C2	H12	119.476	C3	C4	C10	120.760
C3	C4	H14	120.635	C4	C3	H13	120.171
C4	C10	C5	122.225	C4	C10	C9	118.887
C5	C6	C7	120.352	C5	C6	H16	120.171
C5	C10	C9	118.887	C6	C5	C10	120.760
C6	C5	H15	120.635	C6	C7	C8	120.352
C6	C7	H17	119.476	C7	C6	H16	119.476
C7	C8	C9	120.760	C7	C8	H18	120.635
C8	C7	H17	120.171	C8	C9	C10	118.887
C9	C1	H11	118.605	C9	C8	H18	118.605
C10	C4	H14	118.605	C10	C5	H15	118.605

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.195
2	C	-0.197
3	C	-0.197
4	C	-0.195
5	C	-0.195
6	C	-0.197
7	C	-0.197
8	C	-0.195
9	C	-0.002
10	C	-0.002
11	H	0.194
12	H	0.198
13	H	0.198
14	H	0.194
15	H	0.194
16	H	0.198
17	H	0.198
18	H	0.194

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	-64.840	0.000	0.000
y	0.000	-49.541	0.000
z	0.000	0.000	-49.930

Traceless
	x	y	z
x	-15.105	0.000	0.000
y	0.000	7.844	0.000
z	0.000	0.000	7.261

Polar
3z²-r²	14.521
x²-y²	-15.299
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	3.663	0.000	0.000
y	0.000	22.429	0.000
z	0.000	0.000	15.936

<r²> (average value of r²) Å²

<r²>	365.541
(<r²>)^1/2	19.119

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)