CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-385.413340
Energy at 298.15K	-385.421451
HF Energy	-385.413340
Nuclear repulsion energy	454.748901

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 PBEPBEultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3137	3101	0.00
2	A_g	3110	3075	0.00
3	A_g	1577	1559	0.00
4	A_g	1448	1432	0.00
5	A_g	1394	1378	0.00
6	A_g	1148	1135	0.00
7	A_g	1027	1015	0.00
8	A_g	755	747	0.00
9	A_g	506	500	0.00
10	A_u	950	939	0.00
11	A_u	816	807	0.00
12	A_u	614	607	0.00
13	A_u	179	177	0.00
14	B_1g	915	904	0.00
15	B_1g	700	692	0.00
16	B_1g	381	377	0.00
17	B_1u	3124	3088	53.88
18	B_1u	3105	3070	12.05
19	B_1u	1599	1581	2.11
20	B_1u	1372	1356	4.21
21	B_1u	1250	1236	7.92
22	B_1u	1116	1104	6.24
23	B_1u	783	774	0.05
24	B_1u	353	349	1.39
25	B_2g	956	945	0.00
26	B_2g	861	851	0.00
27	B_2g	752	744	0.00
28	B_2g	463	457	0.00
29	B_2u	3136	3100	42.83
30	B_2u	3108	3073	0.50
31	B_2u	1513	1495	6.61
32	B_2u	1393	1378	0.59
33	B_2u	1215	1201	1.32
34	B_2u	1148	1134	0.41
35	B_2u	1018	1007	10.04
36	B_2u	613	606	2.99
37	B_3g	3123	3088	0.00
38	B_3g	3105	3069	0.00
39	B_3g	1630	1611	0.00
40	B_3g	1448	1431	0.00
41	B_3g	1229	1215	0.00
42	B_3g	1138	1125	0.00
43	B_3g	916	905	0.00
44	B_3g	500	494	0.00
45	B_3u	934	923	4.11
46	B_3u	771	762	125.48
47	B_3u	469	463	22.63
48	B_3u	168	166	2.82

Unscaled Zero Point Vibrational Energy (zpe) 31481.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 31122.8 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 PBEPBEultrafine/6-31+G**

A	B	C
0.10290	0.04061	0.02912

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.249	1.410
C2	2.447	0.711
C3	2.447	-0.711
C4	1.249	-1.410
C5	-1.249	-1.410
C6	-2.447	-0.711
C7	-2.447	0.711
C8	-1.249	1.410
C9	0.000	0.722
C10	0.000	-0.722
H11	1.247	2.506
H12	3.398	1.252
H13	3.398	-1.252
H14	1.247	-2.506
H15	-1.247	-2.506
H16	-3.398	-1.252
H17	-3.398	1.252
H18	-1.247	2.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3865	2.4358	2.8201	3.7679	4.2616	3.7618	2.4989	1.4266	2.4707	1.0956	2.1546	3.4212	3.9157	4.6437	5.3561	4.6503	2.7260
C2	1.3865		1.4222	2.4358	4.2616	5.0961	4.8936	3.7618	2.4468	2.8354	2.1589	1.0945	2.1817	3.4333	4.8980	6.1659	5.8700	4.1064
C3	2.4358	1.4222		1.3865	3.7618	4.8936	5.0961	4.2616	2.8354	2.4468	3.4333	2.1817	1.0945	2.1589	4.1064	5.8700	6.1659	4.8980
C4	2.8201	2.4358	1.3865		2.4989	3.7618	4.2616	3.7679	2.4707	1.4266	3.9157	3.4212	2.1546	1.0956	2.7260	4.6503	5.3561	4.6437
C5	3.7679	4.2616	3.7618	2.4989		1.3865	2.4358	2.8201	2.4707	1.4266	4.6437	5.3561	4.6503	2.7260	1.0956	2.1546	3.4212	3.9157
C6	4.2616	5.0961	4.8936	3.7618	1.3865		1.4222	2.4358	2.8354	2.4468	4.8980	6.1659	5.8700	4.1064	2.1589	1.0945	2.1817	3.4333
C7	3.7618	4.8936	5.0961	4.2616	2.4358	1.4222		1.3865	2.4468	2.8354	4.1064	5.8700	6.1659	4.8980	3.4333	2.1817	1.0945	2.1589
C8	2.4989	3.7618	4.2616	3.7679	2.8201	2.4358	1.3865		1.4266	2.4707	2.7260	4.6503	5.3561	4.6437	3.9157	3.4212	2.1546	1.0956
C9	1.4266	2.4468	2.8354	2.4707	2.4707	2.8354	2.4468	1.4266		1.4430	2.1766	3.4394	3.9298	3.4596	3.4596	3.9298	3.4394	2.1766
C10	2.4707	2.8354	2.4468	1.4266	1.4266	2.4468	2.8354	2.4707	1.4430		3.4596	3.9298	3.4394	2.1766	2.1766	3.4394	3.9298	3.4596
H11	1.0956	2.1589	3.4333	3.9157	4.6437	4.8980	4.1064	2.7260	2.1766	3.4596		2.4900	4.3302	5.0114	5.5974	5.9747	4.8111	2.4935
H12	2.1546	1.0945	2.1817	3.4212	5.3561	6.1659	5.8700	4.6503	3.4394	3.9298	2.4900		2.5044	4.3302	5.9747	7.2431	6.7964	4.8111
H13	3.4212	2.1817	1.0945	2.1546	4.6503	5.8700	6.1659	5.3561	3.9298	3.4394	4.3302	2.5044		2.4900	4.8111	6.7964	7.2431	5.9747
H14	3.9157	3.4333	2.1589	1.0956	2.7260	4.1064	4.8980	4.6437	3.4596	2.1766	5.0114	4.3302	2.4900		2.4935	4.8111	5.9747	5.5974
H15	4.6437	4.8980	4.1064	2.7260	1.0956	2.1589	3.4333	3.9157	3.4596	2.1766	5.5974	5.9747	4.8111	2.4935		2.4900	4.3302	5.0114
H16	5.3561	6.1659	5.8700	4.6503	2.1546	1.0945	2.1817	3.4212	3.9298	3.4394	5.9747	7.2431	6.7964	4.8111	2.4900		2.5044	4.3302
H17	4.6503	5.8700	6.1659	5.3561	3.4212	2.1817	1.0945	2.1546	3.4394	3.9298	4.8111	6.7964	7.2431	5.9747	4.3302	2.5044		2.4900
H18	2.7260	4.1064	4.8980	4.6437	3.9157	3.4333	2.1589	1.0956	2.1766	3.4596	2.4935	4.8111	5.9747	5.5974	5.0114	4.3302	2.4900

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.273	C1	C2	H12	120.099
C1	C9	C8	122.283	C1	C9	C10	118.858
C2	C1	C9	120.869	C2	C1	H11	120.413
C2	C3	C4	120.273	C2	C3	H13	119.628
C3	C2	H12	119.628	C3	C4	C10	120.869
C3	C4	H14	120.413	C4	C3	H13	120.099
C4	C10	C5	122.283	C4	C10	C9	118.858
C5	C6	C7	120.273	C5	C6	H16	120.099
C5	C10	C9	118.858	C6	C5	C10	120.869
C6	C5	H15	120.413	C6	C7	C8	120.273
C6	C7	H17	119.628	C7	C6	H16	119.628
C7	C8	C9	120.869	C7	C8	H18	120.413
C8	C7	H17	120.099	C8	C9	C10	118.858
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 PBEPBEultrafine/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.127
2	C	-0.240
3	C	-0.240
4	C	0.127
5	C	0.127
6	C	-0.240
7	C	-0.240
8	C	0.127
9	C	-0.341
10	C	-0.341
11	H	0.141
12	H	0.142
13	H	0.142
14	H	0.141
15	H	0.141
16	H	0.142
17	H	0.142
18	H	0.141

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	-64.655	0.000	0.000
y	0.000	-51.765	0.000
z	0.000	0.000	-52.012

Traceless
	x	y	z
x	-12.767	0.000	0.000
y	0.000	6.569	0.000
z	0.000	0.000	6.198

Polar
3z²-r²	12.395
x²-y²	-12.890
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	9.199	0.000	0.000
y	0.000	25.801	0.000
z	0.000	0.000	18.545

<r²> (average value of r²) Å²

<r²>	366.113
(<r²>)^1/2	19.134

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBEultrafine/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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All results from a given calculation for C10H8 (naphthalene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)