CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G

	hartrees
Energy at 0K	-385.842967
Energy at 298.15K	-385.851455
HF Energy	-385.842967
Nuclear repulsion energy	455.768784

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 TPSSh/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3101	0.00
2	A_g	3189	3068	0.00
3	A_g	1624	1563	0.00
4	A_g	1518	1461	0.00
5	A_g	1433	1379	0.00
6	A_g	1215	1169	0.00
7	A_g	1058	1018	0.00
8	A_g	776	746	0.00
9	A_g	526	506	0.00
10	A_u	1019	981	0.00
11	A_u	872	839	0.00
12	A_u	645	620	0.00
13	A_u	190	182	0.00
14	B_1g	976	939	0.00
15	B_1g	745	717	0.00
16	B_1g	397	382	0.00
17	B_1u	3205	3084	85.94
18	B_1u	3183	3063	14.26
19	B_1u	1652	1590	5.13
20	B_1u	1451	1396	3.15
21	B_1u	1317	1267	8.63
22	B_1u	1170	1126	3.77
23	B_1u	820	789	0.12
24	B_1u	363	349	1.15
25	B_2g	1027	988	0.00
26	B_2g	918	883	0.00
27	B_2g	793	763	0.00
28	B_2g	483	464	0.00
29	B_2u	3221	3099	81.27
30	B_2u	3187	3066	1.39
31	B_2u	1569	1509	8.49
32	B_2u	1422	1369	1.14
33	B_2u	1262	1214	1.65
34	B_2u	1217	1171	0.78
35	B_2u	1048	1009	4.93
36	B_2u	642	618	3.03
37	B_3g	3204	3083	0.00
38	B_3g	3183	3062	0.00
39	B_3g	1683	1619	0.00
40	B_3g	1515	1458	0.00
41	B_3g	1299	1250	0.00
42	B_3g	1198	1153	0.00
43	B_3g	967	930	0.00
44	B_3g	523	503	0.00
45	B_3u	997	959	5.44
46	B_3u	820	789	131.93
47	B_3u	493	474	19.16
48	B_3u	177	170	2.34

Unscaled Zero Point Vibrational Energy (zpe) 32706.0 cm^-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 31466.4 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 TPSSh/6-31G

A	B	C
0.10329	0.04076	0.02923

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

Geometric Data calculated at TPSSh/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.248	1.408
C2	2.442	0.711
C3	2.442	-0.711
C4	1.248	-1.408
C5	-1.248	-1.408
C6	-2.442	-0.711
C7	-2.442	0.711
C8	-1.248	1.408
C9	0.000	0.720
C10	0.000	-0.720
H11	1.245	2.495
H12	3.386	1.245
H13	3.386	-1.245
H14	1.245	-2.495
H15	-1.245	-2.495
H16	-3.386	-1.245
H17	-3.386	1.245
H18	-1.245	2.495

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3829	2.4321	2.8165	3.7636	4.2554	3.7558	2.4964	1.4254	2.4672	1.0864	2.1444	3.4079	3.9028	4.6313	5.3405	4.6375	2.7197
C2	1.3829		1.4211	2.4321	4.2554	5.0869	4.8844	3.7558	2.4422	2.8303	2.1484	1.0852	2.1719	3.4214	4.8856	6.1480	5.8531	4.0962
C3	2.4321	1.4211		1.3829	3.7558	4.8844	5.0869	4.2554	2.8303	2.4422	3.4214	2.1719	1.0852	2.1484	4.0962	5.8531	6.1480	4.8856
C4	2.8165	2.4321	1.3829		2.4964	3.7558	4.2554	3.7636	2.4672	1.4254	3.9028	3.4079	2.1444	1.0864	2.7197	4.6375	5.3405	4.6313
C5	3.7636	4.2554	3.7558	2.4964		1.3829	2.4321	2.8165	2.4672	1.4254	4.6313	5.3405	4.6375	2.7197	1.0864	2.1444	3.4079	3.9028
C6	4.2554	5.0869	4.8844	3.7558	1.3829		1.4211	2.4321	2.8303	2.4422	4.8856	6.1480	5.8531	4.0962	2.1484	1.0852	2.1719	3.4214
C7	3.7558	4.8844	5.0869	4.2554	2.4321	1.4211		1.3829	2.4422	2.8303	4.0962	5.8531	6.1480	4.8856	3.4214	2.1719	1.0852	2.1484
C8	2.4964	3.7558	4.2554	3.7636	2.8165	2.4321	1.3829		1.4254	2.4672	2.7197	4.6375	5.3405	4.6313	3.9028	3.4079	2.1444	1.0864
C9	1.4254	2.4422	2.8303	2.4672	2.4672	2.8303	2.4422	1.4254		1.4399	2.1679	3.4269	3.9154	3.4473	3.4473	3.9154	3.4269	2.1679
C10	2.4672	2.8303	2.4422	1.4254	1.4254	2.4422	2.8303	2.4672	1.4399		3.4473	3.9154	3.4269	2.1679	2.1679	3.4269	3.9154	3.4473
H11	1.0864	2.1484	3.4214	3.9028	4.6313	4.8856	4.0962	2.7197	2.1679	3.4473		2.4791	4.3096	4.9892	5.5761	5.9530	4.7970	2.4902
H12	2.1444	1.0852	2.1719	3.4079	5.3405	6.1480	5.8531	4.6375	3.4269	3.9154	2.4791		2.4908	4.3096	5.9530	7.2163	6.7728	4.7970
H13	3.4079	2.1719	1.0852	2.1444	4.6375	5.8531	6.1480	5.3405	3.9154	3.4269	4.3096	2.4908		2.4791	4.7970	6.7728	7.2163	5.9530
H14	3.9028	3.4214	2.1484	1.0864	2.7197	4.0962	4.8856	4.6313	3.4473	2.1679	4.9892	4.3096	2.4791		2.4902	4.7970	5.9530	5.5761
H15	4.6313	4.8856	4.0962	2.7197	1.0864	2.1484	3.4214	3.9028	3.4473	2.1679	5.5761	5.9530	4.7970	2.4902		2.4791	4.3096	4.9892
H16	5.3405	6.1480	5.8531	4.6375	2.1444	1.0852	2.1719	3.4079	3.9154	3.4269	5.9530	7.2163	6.7728	4.7970	2.4791		2.4908	4.3096
H17	4.6375	5.8531	6.1480	5.3405	3.4079	2.1719	1.0852	2.1444	3.4269	3.9154	4.7970	6.7728	7.2163	5.9530	4.3096	2.4908		2.4791
H18	2.7197	4.0962	4.8856	4.6313	3.9028	3.4214	2.1484	1.0864	2.1679	3.4473	2.4902	4.7970	5.9530	5.5761	4.9892	4.3096	2.4791

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.298	C1	C2	H12	120.174
C1	C9	C8	122.254	C1	C9	C10	118.873
C2	C1	C9	120.829	C2	C1	H11	120.462
C2	C3	C4	120.298	C2	C3	H13	119.527
C3	C2	H12	119.527	C3	C4	C10	120.829
C3	C4	H14	120.462	C4	C3	H13	120.174
C4	C10	C5	122.254	C4	C10	C9	118.873
C5	C6	C7	120.298	C5	C6	H16	120.174
C5	C10	C9	118.873	C6	C5	C10	120.829
C6	C5	H15	120.462	C6	C7	C8	120.298
C6	C7	H17	119.527	C7	C6	H16	119.527
C7	C8	C9	120.829	C7	C8	H18	120.462
C8	C7	H17	120.174	C8	C9	C10	118.873
C9	C1	H11	118.710	C9	C8	H18	118.710
C10	C4	H14	118.710	C10	C5	H15	118.710

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.171
2	C	-0.161
3	C	-0.161
4	C	-0.171
5	C	-0.171
6	C	-0.161
7	C	-0.161
8	C	-0.171
9	C	0.039
10	C	0.039
11	H	0.157
12	H	0.155
13	H	0.155
14	H	0.157
15	H	0.157
16	H	0.155
17	H	0.155
18	H	0.157

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.420	0.000	0.000
y	0.000	22.730	0.000
z	0.000	0.000	16.334

<r²> (average value of r²) Å²

<r²>	363.795
(<r²>)^1/2	19.073

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: TPSSh/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: TPSSh/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)