CCCBDB calculation results Page

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

Energy calculated at TPSSh/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.969492
Energy at 298.15K	-385.977888
HF Energy	-385.969492
Nuclear repulsion energy	456.210216

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3193	3088	0.00
2	A_g	3165	3061	0.00
3	A_g	1617	1564	0.00
4	A_g	1482	1434	0.00
5	A_g	1420	1373	0.00
6	A_g	1173	1135	0.00
7	A_g	1046	1011	0.00
8	A_g	769	744	0.00
9	A_g	516	499	0.00
10	A_u	984	952	0.00
11	A_u	848	820	0.00
12	A_u	633	612	0.00
13	A_u	185	179	0.00
14	B_1g	955	923	0.00
15	B_1g	725	701	0.00
16	B_1g	395	382	0.00
17	B_1u	3179	3075	68.41
18	B_1u	3160	3057	10.17
19	B_1u	1635	1582	2.01
20	B_1u	1408	1362	3.82
21	B_1u	1279	1237	6.41
22	B_1u	1145	1108	4.82
23	B_1u	797	771	0.19
24	B_1u	359	347	1.36
25	B_2g	991	958	0.00
26	B_2g	905	876	0.00
27	B_2g	794	768	0.00
28	B_2g	476	460	0.00
29	B_2u	3192	3087	54.18
30	B_2u	3163	3060	1.42
31	B_2u	1546	1496	6.88
32	B_2u	1407	1361	0.35
33	B_2u	1235	1195	0.63
34	B_2u	1167	1128	0.32
35	B_2u	1035	1002	8.17
36	B_2u	620	600	3.03
37	B_3g	3178	3074	0.00
38	B_3g	3159	3056	0.00
39	B_3g	1668	1613	0.00
40	B_3g	1479	1430	0.00
41	B_3g	1258	1216	0.00
42	B_3g	1164	1126	0.00
43	B_3g	937	906	0.00
44	B_3g	506	489	0.00
45	B_3u	976	944	4.44
46	B_3u	798	771	109.87
47	B_3u	488	472	23.29
48	B_3u	176	170	2.54

Unscaled Zero Point Vibrational Energy (zpe) 32189.6 cm^-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 31137.0 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/aug-cc-pVDZ

A	B	C
0.10350	0.04088	0.02931

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

Geometric Data calculated at TPSSh/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.406
C2	2.438	0.710
C3	2.438	-0.710
C4	1.246	-1.406
C5	-1.246	-1.406
C6	-2.438	-0.710
C7	-2.438	0.710
C8	-1.246	1.406
C9	0.000	0.718
C10	0.000	-0.718
H11	1.244	2.498
H12	3.387	1.248
H13	3.387	-1.248
H14	1.244	-2.498
H15	-1.244	-2.498
H16	-3.387	-1.248
H17	-3.387	1.248
H18	-1.244	2.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3806	2.4286	2.8122	3.7576	4.2486	3.7495	2.4922	1.4235	2.4626	1.0915	2.1465	3.4099	3.9037	4.6301	5.3393	4.6356	2.7186
C2	1.3806		1.4195	2.4286	4.2486	5.0787	4.8763	3.7495	2.4382	2.8254	2.1501	1.0907	2.1755	3.4225	4.8830	6.1452	5.8498	4.0930
C3	2.4286	1.4195		1.3806	3.7495	4.8763	5.0787	4.2486	2.8254	2.4382	3.4225	2.1755	1.0907	2.1501	4.0930	5.8498	6.1452	4.8830
C4	2.8122	2.4286	1.3806		2.4922	3.7495	4.2486	3.7576	2.4626	1.4235	3.9037	3.4099	2.1465	1.0915	2.7186	4.6356	5.3393	4.6301
C5	3.7576	4.2486	3.7495	2.4922		1.3806	2.4286	2.8122	2.4626	1.4235	4.6301	5.3393	4.6356	2.7186	1.0915	2.1465	3.4099	3.9037
C6	4.2486	5.0787	4.8763	3.7495	1.3806		1.4195	2.4286	2.8254	2.4382	4.8830	6.1452	5.8498	4.0930	2.1501	1.0907	2.1755	3.4225
C7	3.7495	4.8763	5.0787	4.2486	2.4286	1.4195		1.3806	2.4382	2.8254	4.0930	5.8498	6.1452	4.8830	3.4225	2.1755	1.0907	2.1501
C8	2.4922	3.7495	4.2486	3.7576	2.8122	2.4286	1.3806		1.4235	2.4626	2.7186	4.6356	5.3393	4.6301	3.9037	3.4099	2.1465	1.0915
C9	1.4235	2.4382	2.8254	2.4626	2.4626	2.8254	2.4382	1.4235		1.4358	2.1712	3.4281	3.9161	3.4476	3.4476	3.9161	3.4281	2.1712
C10	2.4626	2.8254	2.4382	1.4235	1.4235	2.4382	2.8254	2.4626	1.4358		3.4476	3.9161	3.4281	2.1712	2.1712	3.4281	3.9161	3.4476
H11	1.0915	2.1501	3.4225	3.9037	4.6301	4.8830	4.0930	2.7186	2.1712	3.4476		2.4807	4.3154	4.9951	5.5802	5.9558	4.7962	2.4875
H12	2.1465	1.0907	2.1755	3.4099	5.3393	6.1452	5.8498	4.6356	3.4281	3.9161	2.4807		2.4961	4.3154	5.9558	7.2189	6.7736	4.7962
H13	3.4099	2.1755	1.0907	2.1465	4.6356	5.8498	6.1452	5.3393	3.9161	3.4281	4.3154	2.4961		2.4807	4.7962	6.7736	7.2189	5.9558
H14	3.9037	3.4225	2.1501	1.0915	2.7186	4.0930	4.8830	4.6301	3.4476	2.1712	4.9951	4.3154	2.4807		2.4875	4.7962	5.9558	5.5802
H15	4.6301	4.8830	4.0930	2.7186	1.0915	2.1501	3.4225	3.9037	3.4476	2.1712	5.5802	5.9558	4.7962	2.4875		2.4807	4.3154	4.9951
H16	5.3393	6.1452	5.8498	4.6356	2.1465	1.0907	2.1755	3.4099	3.9161	3.4281	5.9558	7.2189	6.7736	4.7962	2.4807		2.4961	4.3154
H17	4.6356	5.8498	6.1452	5.3393	3.4099	2.1755	1.0907	2.1465	3.4281	3.9161	4.7962	6.7736	7.2189	5.9558	4.3154	2.4961		2.4807
H18	2.7186	4.0930	4.8830	4.6301	3.9037	3.4225	2.1501	1.0915	2.1712	3.4476	2.4875	4.7962	5.9558	5.5802	4.9951	4.3154	2.4807

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.292	C1	C2	H12	120.135
C1	C9	C8	122.177	C1	C9	C10	118.911
C2	C1	C9	120.797	C2	C1	H11	120.415
C2	C3	C4	120.292	C2	C3	H13	119.573
C3	C2	H12	119.573	C3	C4	C10	120.797
C3	C4	H14	120.415	C4	C3	H13	120.135
C4	C10	C5	122.177	C4	C10	C9	118.911
C5	C6	C7	120.292	C5	C6	H16	120.135
C5	C10	C9	118.911	C6	C5	C10	120.797
C6	C5	H15	120.415	C6	C7	C8	120.292
C6	C7	H17	119.573	C7	C6	H16	119.573
C7	C8	C9	120.797	C7	C8	H18	120.415
C8	C7	H17	120.135	C8	C9	C10	118.911
C9	C1	H11	118.789	C9	C8	H18	118.789
C10	C4	H14	118.789	C10	C5	H15	118.789

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.402
2	C	0.221
3	C	0.221
4	C	0.402
5	C	0.402
6	C	0.221
7	C	0.221
8	C	0.402
9	C	1.515
10	C	1.515
11	H	-0.772
12	H	-0.608
13	H	-0.608
14	H	-0.772
15	H	-0.772
16	H	-0.608
17	H	-0.608
18	H	-0.772

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	9.760	0.000	0.000
y	0.000	25.709	0.000
z	0.000	0.000	18.679

<r²> (average value of r²) Å²

<r²>	363.779
(<r²>)^1/2	19.073

All results from a given calculation for C₁₀H₈ (naphthalene)

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

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)