CCCBDB calculation results Page

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

Energy calculated at PBEPBE/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.516664
Energy at 298.15K	-385.524853
HF Energy	-385.516664
Nuclear repulsion energy	456.851917

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3119	3099	0.00
2	A_g	3093	3073	0.00
3	A_g	1567	1557	0.00
4	A_g	1444	1435	0.00
5	A_g	1381	1372	0.00
6	A_g	1142	1135	0.00
7	A_g	1022	1016	0.00
8	A_g	756	751	0.00
9	A_g	506	502	0.00
10	A_u	962	955	0.00
11	A_u	825	820	0.00
12	A_u	619	615	0.00
13	A_u	177	176	0.00
14	B_1g	929	923	0.00
15	B_1g	706	701	0.00
16	B_1g	381	379	0.00
17	B_1u	3106	3086	47.24
18	B_1u	3088	3068	9.24
19	B_1u	1592	1582	2.18
20	B_1u	1373	1364	4.67
21	B_1u	1248	1240	6.31
22	B_1u	1115	1108	5.23
23	B_1u	786	781	0.08
24	B_1u	350	348	1.32
25	B_2g	967	961	0.00
26	B_2g	875	869	0.00
27	B_2g	767	762	0.00
28	B_2g	462	459	0.00
29	B_2u	3118	3098	36.24
30	B_2u	3091	3071	0.56
31	B_2u	1506	1496	7.31
32	B_2u	1378	1370	0.49
33	B_2u	1211	1203	0.87
34	B_2u	1140	1132	0.37
35	B_2u	1016	1009	9.35
36	B_2u	612	608	2.82
37	B_3g	3106	3085	0.00
38	B_3g	3087	3067	0.00
39	B_3g	1621	1610	0.00
40	B_3g	1447	1437	0.00
41	B_3g	1230	1222	0.00
42	B_3g	1135	1127	0.00
43	B_3g	923	917	0.00
44	B_3g	500	497	0.00
45	B_3u	949	943	3.97
46	B_3u	776	771	107.24
47	B_3u	472	469	20.83
48	B_3u	167	166	2.45

Unscaled Zero Point Vibrational Energy (zpe) 31419.9 cm^-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 31215.7 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/aug-cc-pVTZ

A	B	C
0.10382	0.04100	0.02939

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

Geometric Data calculated at PBEPBE/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.404
C2	2.435	0.708
C3	2.435	-0.708
C4	1.244	-1.404
C5	-1.244	-1.404
C6	-2.435	-0.708
C7	-2.435	0.708
C8	-1.244	1.404
C9	0.000	0.718
C10	0.000	-0.718
H11	1.241	2.496
H12	3.383	1.246
H13	3.383	-1.246
H14	1.241	-2.496
H15	-1.241	-2.496
H16	-3.383	-1.246
H17	-3.383	1.246
H18	-1.241	2.496

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3790	2.4241	2.8072	3.7511	4.2416	3.7439	2.4880	1.4202	2.4598	1.0920	2.1450	3.4058	3.8993	4.6240	5.3324	4.6299	2.7147
C2	1.3790		1.4159	2.4241	4.2416	5.0710	4.8693	3.7439	2.4347	2.8217	2.1494	1.0908	2.1724	3.4186	4.8760	6.1374	5.8428	4.0876
C3	2.4241	1.4159		1.3790	3.7439	4.8693	5.0710	4.2416	2.8217	2.4347	3.4186	2.1724	1.0908	2.1494	4.0876	5.8428	6.1374	4.8760
C4	2.8072	2.4241	1.3790		2.4880	3.7439	4.2416	3.7511	2.4598	1.4202	3.8993	3.4058	2.1450	1.0920	2.7147	4.6299	5.3324	4.6240
C5	3.7511	4.2416	3.7439	2.4880		1.3790	2.4241	2.8072	2.4598	1.4202	4.6240	5.3324	4.6299	2.7147	1.0920	2.1450	3.4058	3.8993
C6	4.2416	5.0710	4.8693	3.7439	1.3790		1.4159	2.4241	2.8217	2.4347	4.8760	6.1374	5.8428	4.0876	2.1494	1.0908	2.1724	3.4186
C7	3.7439	4.8693	5.0710	4.2416	2.4241	1.4159		1.3790	2.4347	2.8217	4.0876	5.8428	6.1374	4.8760	3.4186	2.1724	1.0908	2.1494
C8	2.4880	3.7439	4.2416	3.7511	2.8072	2.4241	1.3790		1.4202	2.4598	2.7147	4.6299	5.3324	4.6240	3.8993	3.4058	2.1450	1.0920
C9	1.4202	2.4347	2.8217	2.4598	2.4598	2.8217	2.4347	1.4202		1.4368	2.1679	3.4242	3.9124	3.4454	3.4454	3.9124	3.4242	2.1679
C10	2.4598	2.8217	2.4347	1.4202	1.4202	2.4347	2.8217	2.4598	1.4368		3.4454	3.9124	3.4242	2.1679	2.1679	3.4242	3.9124	3.4454
H11	1.0920	2.1494	3.4186	3.8993	4.6240	4.8760	4.0876	2.7147	2.1679	3.4454		2.4796	4.3118	4.9913	5.5746	5.9490	4.7903	2.4827
H12	2.1450	1.0908	2.1724	3.4058	5.3324	6.1374	5.8428	4.6299	3.4242	3.9124	2.4796		2.4930	4.3118	5.9490	7.2111	6.7665	4.7903
H13	3.4058	2.1724	1.0908	2.1450	4.6299	5.8428	6.1374	5.3324	3.9124	3.4242	4.3118	2.4930		2.4796	4.7903	6.7665	7.2111	5.9490
H14	3.8993	3.4186	2.1494	1.0920	2.7147	4.0876	4.8760	4.6240	3.4454	2.1679	4.9913	4.3118	2.4796		2.4827	4.7903	5.9490	5.5746
H15	4.6240	4.8760	4.0876	2.7147	1.0920	2.1494	3.4186	3.8993	3.4454	2.1679	5.5746	5.9490	4.7903	2.4827		2.4796	4.3118	4.9913
H16	5.3324	6.1374	5.8428	4.6299	2.1450	1.0908	2.1724	3.4058	3.9124	3.4242	5.9490	7.2111	6.7665	4.7903	2.4796		2.4930	4.3118
H17	4.6299	5.8428	6.1374	5.3324	3.4058	2.1724	1.0908	2.1450	3.4242	3.9124	4.7903	6.7665	7.2111	5.9490	4.3118	2.4930		2.4796
H18	2.7147	4.0876	4.8760	4.6240	3.8993	3.4186	2.1494	1.0920	2.1679	3.4454	2.4827	4.7903	5.9490	5.5746	4.9913	4.3118	2.4796

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.297	C1	C2	H12	120.117
C1	C9	C8	122.305	C1	C9	C10	118.848
C2	C1	C9	120.855	C2	C1	H11	120.437
C2	C3	C4	120.297	C2	C3	H13	119.585
C3	C2	H12	119.585	C3	C4	C10	120.855
C3	C4	H14	120.437	C4	C3	H13	120.117
C4	C10	C5	122.305	C4	C10	C9	118.848
C5	C6	C7	120.297	C5	C6	H16	120.117
C5	C10	C9	118.848	C6	C5	C10	120.855
C6	C5	H15	120.437	C6	C7	C8	120.297
C6	C7	H17	119.585	C7	C6	H16	119.585
C7	C8	C9	120.855	C7	C8	H18	120.437
C8	C7	H17	120.117	C8	C9	C10	118.848
C9	C1	H11	118.708	C9	C8	H18	118.708
C10	C4	H14	118.708	C10	C5	H15	118.708

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.798
2	C	-0.376
3	C	-0.376
4	C	-0.798
5	C	-0.798
6	C	-0.376
7	C	-0.376
8	C	-0.798
9	C	0.831
10	C	0.831
11	H	0.330
12	H	0.429
13	H	0.429
14	H	0.330
15	H	0.330
16	H	0.429
17	H	0.429
18	H	0.330

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	-63.867	0.000	0.000
y	0.000	-52.171	0.000
z	0.000	0.000	-52.395

Traceless
	x	y	z
x	-11.584	0.000	0.000
y	0.000	5.960	0.000
z	0.000	0.000	5.624

Polar
3z²-r²	11.249
x²-y²	-11.696
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	9.840	0.000	0.000
y	0.000	26.187	0.000
z	0.000	0.000	19.024

<r²> (average value of r²) Å²

<r²>	363.050
(<r²>)^1/2	19.054

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBE/aug-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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)