CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/cc-pVTZ

	hartrees
Energy at 0K	-385.551647
Energy at 298.15K	-385.560122
HF Energy	-385.551647
Nuclear repulsion energy	460.008160

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3210	3085	0.00
2	A_g	3184	3060	0.00
3	A_g	1642	1578	0.00
4	A_g	1498	1439	0.00
5	A_g	1435	1379	0.00
6	A_g	1181	1135	0.00
7	A_g	1057	1016	0.00
8	A_g	784	754	0.00
9	A_g	521	501	0.00
10	A_u	1003	963	0.00
11	A_u	857	824	0.00
12	A_u	643	618	0.00
13	A_u	188	180	0.00
14	B_1g	970	932	0.00
15	B_1g	733	705	0.00
16	B_1g	398	382	0.00
17	B_1u	3197	3073	45.81
18	B_1u	3179	3055	5.28
19	B_1u	1664	1599	4.13
20	B_1u	1421	1366	6.02
21	B_1u	1292	1242	6.36
22	B_1u	1154	1109	5.52
23	B_1u	811	779	0.21
24	B_1u	361	347	1.38
25	B_2g	1008	969	0.00
26	B_2g	909	873	0.00
27	B_2g	796	765	0.00
28	B_2g	480	462	0.00
29	B_2u	3209	3084	34.00
30	B_2u	3182	3058	0.55
31	B_2u	1567	1506	9.66
32	B_2u	1414	1359	1.27
33	B_2u	1245	1197	1.41
34	B_2u	1169	1123	0.81
35	B_2u	1049	1008	7.93
36	B_2u	631	606	3.57
37	B_3g	3196	3072	0.00
38	B_3g	3178	3054	0.00
39	B_3g	1699	1632	0.00
40	B_3g	1502	1444	0.00
41	B_3g	1272	1222	0.00
42	B_3g	1174	1128	0.00
43	B_3g	953	916	0.00
44	B_3g	517	497	0.00
45	B_3u	988	949	4.04
46	B_3u	806	775	111.50
47	B_3u	489	470	21.09
48	B_3u	173	166	2.51

Unscaled Zero Point Vibrational Energy (zpe) 32492.9 cm^-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 31225.6 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/cc-pVTZ

A	B	C
0.10525	0.04157	0.02980

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

Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.237	1.394
C2	2.418	0.704
C3	2.418	-0.704
C4	1.237	-1.394
C5	-1.237	-1.394
C6	-2.418	-0.704
C7	-2.418	0.704
C8	-1.237	1.394
C9	0.000	0.711
C10	0.000	-0.711
H11	1.234	2.478
H12	3.359	1.240
H13	3.359	-1.240
H14	1.234	-2.478
H15	-1.234	-2.478
H16	-3.359	-1.240
H17	-3.359	1.240
H18	-1.234	2.478

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3674	2.4076	2.7877	3.7268	4.2137	3.7187	2.4734	1.4126	2.4414	1.0845	2.1283	3.3826	3.8723	4.5931	5.2972	4.5986	2.6979
C2	1.3674		1.4086	2.4076	4.2137	5.0361	4.8350	3.7187	2.4175	2.8014	2.1329	1.0835	2.1603	3.3958	4.8436	6.0953	5.8017	4.0593
C3	2.4076	1.4086		1.3674	3.7187	4.8350	5.0361	4.2137	2.8014	2.4175	3.3958	2.1603	1.0835	2.1329	4.0593	5.8017	6.0953	4.8436
C4	2.7877	2.4076	1.3674		2.4734	3.7187	4.2137	3.7268	2.4414	1.4126	3.8723	3.3826	2.1283	1.0845	2.6979	4.5986	5.2972	4.5931
C5	3.7268	4.2137	3.7187	2.4734		1.3674	2.4076	2.7877	2.4414	1.4126	4.5931	5.2972	4.5986	2.6979	1.0845	2.1283	3.3826	3.8723
C6	4.2137	5.0361	4.8350	3.7187	1.3674		1.4086	2.4076	2.8014	2.4175	4.8436	6.0953	5.8017	4.0593	2.1329	1.0835	2.1603	3.3958
C7	3.7187	4.8350	5.0361	4.2137	2.4076	1.4086		1.3674	2.4175	2.8014	4.0593	5.8017	6.0953	4.8436	3.3958	2.1603	1.0835	2.1329
C8	2.4734	3.7187	4.2137	3.7268	2.7877	2.4076	1.3674		1.4126	2.4414	2.6979	4.5986	5.2972	4.5931	3.8723	3.3826	2.1283	1.0845
C9	1.4126	2.4175	2.8014	2.4414	2.4414	2.8014	2.4175	1.4126		1.4223	2.1552	3.4007	3.8848	3.4198	3.4198	3.8848	3.4007	2.1552
C10	2.4414	2.8014	2.4175	1.4126	1.4126	2.4175	2.8014	2.4414	1.4223		3.4198	3.8848	3.4007	2.1552	2.1552	3.4007	3.8848	3.4198
H11	1.0845	2.1329	3.3958	3.8723	4.5931	4.8436	4.0593	2.6979	2.1552	3.4198		2.4603	4.2830	4.9568	5.5369	5.9094	4.7570	2.4672
H12	2.1283	1.0835	2.1603	3.3826	5.2972	6.0953	5.8017	4.5986	3.4007	3.8848	2.4603		2.4797	4.2830	5.9094	7.1617	6.7187	4.7570
H13	3.3826	2.1603	1.0835	2.1283	4.5986	5.8017	6.0953	5.2972	3.8848	3.4007	4.2830	2.4797		2.4603	4.7570	6.7187	7.1617	5.9094
H14	3.8723	3.3958	2.1329	1.0845	2.6979	4.0593	4.8436	4.5931	3.4198	2.1552	4.9568	4.2830	2.4603		2.4672	4.7570	5.9094	5.5369
H15	4.5931	4.8436	4.0593	2.6979	1.0845	2.1329	3.3958	3.8723	3.4198	2.1552	5.5369	5.9094	4.7570	2.4672		2.4603	4.2830	4.9568
H16	5.2972	6.0953	5.8017	4.5986	2.1283	1.0835	2.1603	3.3826	3.8848	3.4007	5.9094	7.1617	6.7187	4.7570	2.4603		2.4797	4.2830
H17	4.5986	5.8017	6.0953	5.2972	3.3826	2.1603	1.0835	2.1283	3.4007	3.8848	4.7570	6.7187	7.1617	5.9094	4.2830	2.4797		2.4603
H18	2.6979	4.0593	4.8436	4.5931	3.8723	3.3958	2.1329	1.0845	2.1552	3.4198	2.4672	4.7570	5.9094	5.5369	4.9568	4.2830	2.4603

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.283	C1	C2	H12	120.094
C1	C9	C8	122.200	C1	C9	C10	118.900
C2	C1	C9	120.817	C2	C1	H11	120.447
C2	C3	C4	120.283	C2	C3	H13	119.623
C3	C2	H12	119.623	C3	C4	C10	120.817
C3	C4	H14	120.447	C4	C3	H13	120.094
C4	C10	C5	122.200	C4	C10	C9	118.900
C5	C6	C7	120.283	C5	C6	H16	120.094
C5	C10	C9	118.900	C6	C5	C10	120.817
C6	C5	H15	120.447	C6	C7	C8	120.283
C6	C7	H17	119.623	C7	C6	H16	119.623
C7	C8	C9	120.817	C7	C8	H18	120.447
C8	C7	H17	120.094	C8	C9	C10	118.900
C9	C1	H11	118.736	C9	C8	H18	118.736
C10	C4	H14	118.736	C10	C5	H15	118.736

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.135
2	C	-0.135
3	C	-0.135
4	C	-0.135
5	C	-0.135
6	C	-0.135
7	C	-0.135
8	C	-0.135
9	C	0.090
10	C	0.090
11	H	0.107
12	H	0.118
13	H	0.118
14	H	0.107
15	H	0.107
16	H	0.118
17	H	0.118
18	H	0.107

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	-63.424	0.000	0.000
y	0.000	-50.919	0.000
z	0.000	0.000	-51.197

Traceless
	x	y	z
x	-12.366	0.000	0.000
y	0.000	6.392	0.000
z	0.000	0.000	5.975

Polar
3z²-r²	11.949
x²-y²	-12.505
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	7.617	0.000	0.000
y	0.000	24.031	0.000
z	0.000	0.000	17.422

<r²> (average value of r²) Å²

<r²>	357.987
(<r²>)^1/2	18.921

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBE1PBE/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: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)