CCCBDB calculation results Page

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

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-383.369364
Energy at 298.15K	-383.378338
HF Energy	-383.369364
Nuclear repulsion energy	460.375926

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3373	3045	0.00
2	A_g	3347	3021	0.00
3	A_g	1781	1607	0.00
4	A_g	1619	1462	0.00
5	A_g	1486	1341	0.00
6	A_g	1280	1155	0.00
7	A_g	1114	1006	0.00
8	A_g	831	750	0.00
9	A_g	551	497	0.00
10	A_u	1115	1007	0.00
11	A_u	941	850	0.00
12	A_u	685	619	0.00
13	A_u	205	185	0.00
14	B_1g	1080	975	0.00
15	B_1g	809	730	0.00
16	B_1g	432	390	0.00
17	B_1u	3360	3033	82.09
18	B_1u	3339	3014	1.93
19	B_1u	1803	1627	8.21
20	B_1u	1536	1386	4.02
21	B_1u	1385	1250	6.66
22	B_1u	1242	1121	3.44
23	B_1u	859	775	1.73
24	B_1u	389	351	1.73
25	B_2g	1123	1013	0.00
26	B_2g	991	895	0.00
27	B_2g	854	771	0.00
28	B_2g	520	469	0.00
29	B_2u	3371	3043	66.36
30	B_2u	3341	3016	2.03
31	B_2u	1679	1515	12.02
32	B_2u	1472	1329	2.01
33	B_2u	1306	1179	0.20
34	B_2u	1188	1072	3.14
35	B_2u	1073	968	2.13
36	B_2u	674	608	5.00
37	B_3g	3357	3030	0.00
38	B_3g	3336	3012	0.00
39	B_3g	1843	1663	0.00
40	B_3g	1618	1460	0.00
41	B_3g	1368	1235	0.00
42	B_3g	1267	1144	0.00
43	B_3g	1022	922	0.00
44	B_3g	554	500	0.00
45	B_3u	1098	991	3.79
46	B_3u	884	798	120.85
47	B_3u	534	482	19.46
48	B_3u	189	170	2.01

Unscaled Zero Point Vibrational Energy (zpe) 34610.9 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 31239.8 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 HF/6-31G**

A	B	C
0.10547	0.04154	0.02980

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

Geometric Data calculated at HF/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.393
C2	2.416	0.708
C3	2.416	-0.708
C4	1.243	-1.393
C5	-1.243	-1.393
C6	-2.416	-0.708
C7	-2.416	0.708
C8	-1.243	1.393
C9	0.000	0.705
C10	0.000	-0.705
H11	1.240	2.469
H12	3.352	1.238
H13	3.352	-1.238
H14	1.240	-2.469
H15	-1.240	-2.469
H16	-3.352	-1.238
H17	-3.352	1.238
H18	-1.240	2.469

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3583	2.4063	2.7852	3.7329	4.2190	3.7222	2.4854	1.4204	2.4378	1.0762	2.1149	3.3717	3.8614	4.5909	5.2944	4.5973	2.7063
C2	1.3583		1.4165	2.4063	4.2190	5.0354	4.8321	3.7222	2.4160	2.7989	2.1169	1.0754	2.1595	3.3875	4.8439	6.0875	5.7923	4.0582
C3	2.4063	1.4165		1.3583	3.7222	4.8321	5.0354	4.2190	2.7989	2.4160	3.3875	2.1595	1.0754	2.1169	4.0582	5.7923	6.0875	4.8439
C4	2.7852	2.4063	1.3583		2.4854	3.7222	4.2190	3.7329	2.4378	1.4204	3.8614	3.3717	2.1149	1.0762	2.7063	4.5973	5.2944	4.5909
C5	3.7329	4.2190	3.7222	2.4854		1.3583	2.4063	2.7852	2.4378	1.4204	4.5909	5.2944	4.5973	2.7063	1.0762	2.1149	3.3717	3.8614
C6	4.2190	5.0354	4.8321	3.7222	1.3583		1.4165	2.4063	2.7989	2.4160	4.8439	6.0875	5.7923	4.0582	2.1169	1.0754	2.1595	3.3875
C7	3.7222	4.8321	5.0354	4.2190	2.4063	1.4165		1.3583	2.4160	2.7989	4.0582	5.7923	6.0875	4.8439	3.3875	2.1595	1.0754	2.1169
C8	2.4854	3.7222	4.2190	3.7329	2.7852	2.4063	1.3583		1.4204	2.4378	2.7063	4.5973	5.2944	4.5909	3.8614	3.3717	2.1149	1.0762
C9	1.4204	2.4160	2.7989	2.4378	2.4378	2.7989	2.4160	1.4204		1.4094	2.1565	3.3941	3.8742	3.4072	3.4072	3.8742	3.3941	2.1565
C10	2.4378	2.7989	2.4160	1.4204	1.4204	2.4160	2.7989	2.4378	1.4094		3.4072	3.8742	3.3941	2.1565	2.1565	3.3941	3.8742	3.4072
H11	1.0762	2.1169	3.3875	3.8614	4.5909	4.8439	4.0582	2.7063	2.1565	3.4072		2.4441	4.2659	4.9375	5.5257	5.9017	4.7545	2.4809
H12	2.1149	1.0754	2.1595	3.3717	5.2944	6.0875	5.7923	4.5973	3.3941	3.8742	2.4441		2.4759	4.2659	5.9017	7.1465	6.7039	4.7545
H13	3.3717	2.1595	1.0754	2.1149	4.5973	5.7923	6.0875	5.2944	3.8742	3.3941	4.2659	2.4759		2.4441	4.7545	6.7039	7.1465	5.9017
H14	3.8614	3.3875	2.1169	1.0762	2.7063	4.0582	4.8439	4.5909	3.4072	2.1565	4.9375	4.2659	2.4441		2.4809	4.7545	5.9017	5.5257
H15	4.5909	4.8439	4.0582	2.7063	1.0762	2.1169	3.3875	3.8614	3.4072	2.1565	5.5257	5.9017	4.7545	2.4809		2.4441	4.2659	4.9375
H16	5.2944	6.0875	5.7923	4.5973	2.1149	1.0754	2.1595	3.3717	3.8742	3.3941	5.9017	7.1465	6.7039	4.7545	2.4441		2.4759	4.2659
H17	4.5973	5.7923	6.0875	5.2944	3.3717	2.1595	1.0754	2.1149	3.3941	3.8742	4.7545	6.7039	7.1465	5.9017	4.2659	2.4759		2.4441
H18	2.7063	4.0582	4.8439	4.5909	3.8614	3.3875	2.1169	1.0762	2.1565	3.4072	2.4809	4.7545	5.9017	5.5257	4.9375	4.2659	2.4441

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.253	C1	C2	H12	120.238
C1	C9	C8	122.065	C1	C9	C10	118.967
C2	C1	C9	120.780	C2	C1	H11	120.374
C2	C3	C4	120.253	C2	C3	H13	119.509
C3	C2	H12	119.509	C3	C4	C10	120.780
C3	C4	H14	120.374	C4	C3	H13	120.238
C4	C10	C5	122.065	C4	C10	C9	118.967
C5	C6	C7	120.253	C5	C6	H16	120.238
C5	C10	C9	118.967	C6	C5	C10	120.780
C6	C5	H15	120.374	C6	C7	C8	120.253
C6	C7	H17	119.509	C7	C6	H16	119.509
C7	C8	C9	120.780	C7	C8	H18	120.374
C8	C7	H17	120.238	C8	C9	C10	118.967
C9	C1	H11	118.846	C9	C8	H18	118.846
C10	C4	H14	118.846	C10	C5	H15	118.846

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.127
2	C	-0.158
3	C	-0.158
4	C	-0.127
5	C	-0.127
6	C	-0.158
7	C	-0.158
8	C	-0.127
9	C	-0.034
10	C	-0.034
11	H	0.152
12	H	0.150
13	H	0.150
14	H	0.152
15	H	0.152
16	H	0.150
17	H	0.150
18	H	0.152

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	-63.998	0.000	0.000
y	0.000	-50.669	0.000
z	0.000	0.000	-50.875

Traceless
	x	y	z
x	-13.226	0.000	0.000
y	0.000	6.767	0.000
z	0.000	0.000	6.458

Polar
3z²-r²	12.917
x²-y²	-13.328
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	4.894	0.000	0.000
y	0.000	21.194	0.000
z	0.000	0.000	15.512

<r²> (average value of r²) Å²

<r²>	357.771
(<r²>)^1/2	18.915

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HF/6-31G**

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: HF/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)