CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.473042
Energy at 298.15K	-385.481522
HF Energy	-385.473042
Nuclear repulsion energy	457.685422

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3099	0.00
2	A_g	3196	3073	0.00
3	A_g	1649	1585	0.00
4	A_g	1488	1431	0.00
5	A_g	1447	1392	0.00
6	A_g	1173	1128	0.00
7	A_g	1058	1017	0.00
8	A_g	783	753	0.00
9	A_g	522	502	0.00
10	A_u	994	956	0.00
11	A_u	851	818	0.00
12	A_u	642	617	0.00
13	A_u	187	180	0.00
14	B_1g	963	926	0.00
15	B_1g	728	700	0.00
16	B_1g	401	385	0.00
17	B_1u	3210	3086	42.58
18	B_1u	3191	3069	5.35
19	B_1u	1663	1599	2.30
20	B_1u	1407	1353	5.80
21	B_1u	1281	1232	5.60
22	B_1u	1149	1105	6.16
23	B_1u	803	772	0.21
24	B_1u	367	353	1.53
25	B_2g	1001	963	0.00
26	B_2g	916	881	0.00
27	B_2g	803	772	0.00
28	B_2g	483	464	0.00
29	B_2u	3222	3098	30.78
30	B_2u	3195	3072	0.64
31	B_2u	1565	1505	8.45
32	B_2u	1424	1370	0.73
33	B_2u	1243	1195	1.32
34	B_2u	1163	1118	0.59
35	B_2u	1048	1008	9.53
36	B_2u	629	605	3.40
37	B_3g	3209	3086	0.00
38	B_3g	3191	3068	0.00
39	B_3g	1701	1636	0.00
40	B_3g	1490	1433	0.00
41	B_3g	1258	1210	0.00
42	B_3g	1166	1121	0.00
43	B_3g	940	904	0.00
44	B_3g	512	492	0.00
45	B_3u	985	947	4.78
46	B_3u	802	771	114.21
47	B_3u	495	476	25.68
48	B_3u	178	171	2.70

Unscaled Zero Point Vibrational Energy (zpe) 32494.3 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 31246.5 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/aug-cc-pVDZ

A	B	C
0.10420	0.04116	0.02950

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

Geometric Data calculated at PBE1PBE/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.401
C2	2.430	0.708
C3	2.430	-0.708
C4	1.242	-1.401
C5	-1.242	-1.401
C6	-2.430	-0.708
C7	-2.430	0.708
C8	-1.242	1.401
C9	0.000	0.714
C10	0.000	-0.714
H11	1.239	2.492
H12	3.378	1.247
H13	3.378	-1.247
H14	1.239	-2.492
H15	-1.239	-2.492
H16	-3.378	-1.247
H17	-3.378	1.247
H18	-1.239	2.492

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3751	2.4199	2.8018	3.7444	4.2340	3.7365	2.4841	1.4192	2.4529	1.0914	2.1413	3.4015	3.8931	4.6166	5.3247	4.6224	2.7106
C2	1.3751		1.4153	2.4199	4.2340	5.0611	4.8592	3.7365	2.4296	2.8151	2.1452	1.0906	2.1721	3.4142	4.8681	6.1274	5.8324	4.0797
C3	2.4199	1.4153		1.3751	3.7365	4.8592	5.0611	4.2340	2.8151	2.4296	3.4142	2.1721	1.0906	2.1452	4.0797	5.8324	6.1274	4.8681
C4	2.8018	2.4199	1.3751		2.4841	3.7365	4.2340	3.7444	2.4529	1.4192	3.8931	3.4015	2.1413	1.0914	2.7106	4.6224	5.3247	4.6166
C5	3.7444	4.2340	3.7365	2.4841		1.3751	2.4199	2.8018	2.4529	1.4192	4.6166	5.3247	4.6224	2.7106	1.0914	2.1413	3.4015	3.8931
C6	4.2340	5.0611	4.8592	3.7365	1.3751		1.4153	2.4199	2.8151	2.4296	4.8681	6.1274	5.8324	4.0797	2.1452	1.0906	2.1721	3.4142
C7	3.7365	4.8592	5.0611	4.2340	2.4199	1.4153		1.3751	2.4296	2.8151	4.0797	5.8324	6.1274	4.8681	3.4142	2.1721	1.0906	2.1452
C8	2.4841	3.7365	4.2340	3.7444	2.8018	2.4199	1.3751		1.4192	2.4529	2.7106	4.6224	5.3247	4.6166	3.8931	3.4015	2.1413	1.0914
C9	1.4192	2.4296	2.8151	2.4529	2.4529	2.8151	2.4296	1.4192		1.4287	2.1671	3.4195	3.9057	3.4377	3.4377	3.9057	3.4195	2.1671
C10	2.4529	2.8151	2.4296	1.4192	1.4192	2.4296	2.8151	2.4529	1.4287		3.4377	3.9057	3.4195	2.1671	2.1671	3.4195	3.9057	3.4377
H11	1.0914	2.1452	3.4142	3.8931	4.6166	4.8681	4.0797	2.7106	2.1671	3.4377		2.4750	4.3072	4.9845	5.5666	5.9409	4.7820	2.4782
H12	2.1413	1.0906	2.1721	3.4015	5.3247	6.1274	5.8324	4.6224	3.4195	3.9057	2.4750		2.4931	4.3072	5.9409	7.2009	6.7556	4.7820
H13	3.4015	2.1721	1.0906	2.1413	4.6224	5.8324	6.1274	5.3247	3.9057	3.4195	4.3072	2.4931		2.4750	4.7820	6.7556	7.2009	5.9409
H14	3.8931	3.4142	2.1452	1.0914	2.7106	4.0797	4.8681	4.6166	3.4377	2.1671	4.9845	4.3072	2.4750		2.4782	4.7820	5.9409	5.5666
H15	4.6166	4.8681	4.0797	2.7106	1.0914	2.1452	3.4142	3.8931	3.4377	2.1671	5.5666	5.9409	4.7820	2.4782		2.4750	4.3072	4.9845
H16	5.3247	6.1274	5.8324	4.6224	2.1413	1.0906	2.1721	3.4015	3.9057	3.4195	5.9409	7.2009	6.7556	4.7820	2.4750		2.4931	4.3072
H17	4.6224	5.8324	6.1274	5.3247	3.4015	2.1721	1.0906	2.1413	3.4195	3.9057	4.7820	6.7556	7.2009	5.9409	4.3072	2.4931		2.4750
H18	2.7106	4.0797	4.8681	4.6166	3.8931	3.4142	2.1452	1.0914	2.1671	3.4377	2.4782	4.7820	5.9409	5.5666	4.9845	4.3072	2.4750

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.274	C1	C2	H12	120.116
C1	C9	C8	122.138	C1	C9	C10	118.931
C2	C1	C9	120.795	C2	C1	H11	120.429
C2	C3	C4	120.274	C2	C3	H13	119.610
C3	C2	H12	119.610	C3	C4	C10	120.795
C3	C4	H14	120.429	C4	C3	H13	120.116
C4	C10	C5	122.138	C4	C10	C9	118.931
C5	C6	C7	120.274	C5	C6	H16	120.116
C5	C10	C9	118.931	C6	C5	C10	120.795
C6	C5	H15	120.429	C6	C7	C8	120.274
C6	C7	H17	119.610	C7	C6	H16	119.610
C7	C8	C9	120.795	C7	C8	H18	120.429
C8	C7	H17	120.116	C8	C9	C10	118.931
C9	C1	H11	118.777	C9	C8	H18	118.777
C10	C4	H14	118.777	C10	C5	H15	118.777

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.403
2	C	0.255
3	C	0.255
4	C	0.403
5	C	0.403
6	C	0.255
7	C	0.255
8	C	0.403
9	C	1.460
10	C	1.460
11	H	-0.779
12	H	-0.610
13	H	-0.610
14	H	-0.779
15	H	-0.779
16	H	-0.610
17	H	-0.610
18	H	-0.779

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	-64.247	0.000	0.000
y	0.000	-51.317	0.000
z	0.000	0.000	-51.548

Traceless
	x	y	z
x	-12.814	0.000	0.000
y	0.000	6.581	0.000
z	0.000	0.000	6.234

Polar
3z²-r²	12.468
x²-y²	-12.930
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	9.698	0.000	0.000
y	0.000	25.234	0.000
z	0.000	0.000	18.400

<r²> (average value of r²) Å²

<r²>	361.570
(<r²>)^1/2	19.015

All results from a given calculation for C₁₀H₈ (naphthalene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)