CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-385.915897
Energy at 298.15K	-385.924345
HF Energy	-385.915897
Nuclear repulsion energy	456.357327

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3198	3102	0.00
2	A_g	3172	3077	0.00
3	A_g	1624	1575	0.00
4	A_g	1484	1440	0.00
5	A_g	1418	1375	0.00
6	A_g	1172	1137	0.00
7	A_g	1049	1017	0.00
8	A_g	775	751	0.00
9	A_g	519	503	0.00
10	A_u	1001	971	0.00
11	A_u	859	833	0.00
12	A_u	637	618	0.00
13	A_u	189	183	0.00
14	B_1g	965	936	0.00
15	B_1g	736	714	0.00
16	B_1g	398	386	0.00
17	B_1u	3185	3090	58.98
18	B_1u	3167	3072	5.64
19	B_1u	1648	1599	4.09
20	B_1u	1408	1366	4.40
21	B_1u	1277	1239	7.23
22	B_1u	1144	1110	4.53
23	B_1u	805	781	0.23
24	B_1u	365	354	1.35
25	B_2g	1008	977	0.00
26	B_2g	912	884	0.00
27	B_2g	799	775	0.00
28	B_2g	484	470	0.00
29	B_2u	3197	3101	44.12
30	B_2u	3169	3074	1.11
31	B_2u	1552	1506	7.59
32	B_2u	1403	1361	1.19
33	B_2u	1233	1196	1.31
34	B_2u	1162	1128	0.75
35	B_2u	1039	1008	6.67
36	B_2u	632	613	3.44
37	B_3g	3184	3088	0.00
38	B_3g	3165	3070	0.00
39	B_3g	1681	1631	0.00
40	B_3g	1488	1444	0.00
41	B_3g	1260	1222	0.00
42	B_3g	1164	1129	0.00
43	B_3g	944	916	0.00
44	B_3g	516	501	0.00
45	B_3u	982	953	2.44
46	B_3u	805	781	77.20
47	B_3u	493	478	14.70
48	B_3u	176	171	1.76

Unscaled Zero Point Vibrational Energy (zpe) 32319.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 31349.8 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 B3LYP/cc-pVDZ

A	B	C
0.10365	0.04089	0.02932

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.404
C2	2.437	0.709
C3	2.437	-0.709
C4	1.247	-1.404
C5	-1.247	-1.404
C6	-2.437	-0.709
C7	-2.437	0.709
C8	-1.247	1.404
C9	0.000	0.718
C10	0.000	-0.718
H11	1.244	2.498
H12	3.387	1.250
H13	3.387	-1.250
H14	1.244	-2.498
H15	-1.244	-2.498
H16	-3.387	-1.250
H17	-3.387	1.250
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		1.3788	2.4262	2.8089	3.7559	4.2475	3.7491	2.4933	1.4233	2.4612	1.0933	2.1460	3.4095	3.9021	4.6294	5.3399	4.6363	2.7203
C2	1.3788		1.4188	2.4262	4.2475	5.0771	4.8748	3.7491	2.4374	2.8244	2.1498	1.0925	2.1770	3.4219	4.8826	6.1451	5.8494	4.0930
C3	2.4262	1.4188		1.3788	3.7491	4.8748	5.0771	4.2475	2.8244	2.4374	3.4219	2.1770	1.0925	2.1498	4.0930	5.8494	6.1451	4.8826
C4	2.8089	2.4262	1.3788		2.4933	3.7491	4.2475	3.7559	2.4612	1.4233	3.9021	3.4095	2.1460	1.0933	2.7203	4.6363	5.3399	4.6294
C5	3.7559	4.2475	3.7491	2.4933		1.3788	2.4262	2.8089	2.4612	1.4233	4.6294	5.3399	4.6363	2.7203	1.0933	2.1460	3.4095	3.9021
C6	4.2475	5.0771	4.8748	3.7491	1.3788		1.4188	2.4262	2.8244	2.4374	4.8826	6.1451	5.8494	4.0930	2.1498	1.0925	2.1770	3.4219
C7	3.7491	4.8748	5.0771	4.2475	2.4262	1.4188		1.3788	2.4374	2.8244	4.0930	5.8494	6.1451	4.8826	3.4219	2.1770	1.0925	2.1498
C8	2.4933	3.7491	4.2475	3.7559	2.8089	2.4262	1.3788		1.4233	2.4612	2.7203	4.6363	5.3399	4.6294	3.9021	3.4095	2.1460	1.0933
C9	1.4233	2.4374	2.8244	2.4612	2.4612	2.8244	2.4374	1.4233		1.4353	2.1718	3.4285	3.9169	3.4477	3.4477	3.9169	3.4285	2.1718
C10	2.4612	2.8244	2.4374	1.4233	1.4233	2.4374	2.8244	2.4612	1.4353		3.4477	3.9169	3.4285	2.1718	2.1718	3.4285	3.9169	3.4477
H11	1.0933	2.1498	3.4219	3.9021	4.6294	4.8826	4.0930	2.7203	2.1718	3.4477		2.4798	4.3167	4.9954	5.5809	5.9574	4.7965	2.4885
H12	2.1460	1.0925	2.1770	3.4095	5.3399	6.1451	5.8494	4.6363	3.4285	3.9169	2.4798		2.4991	4.3167	5.9574	7.2203	6.7741	4.7965
H13	3.4095	2.1770	1.0925	2.1460	4.6363	5.8494	6.1451	5.3399	3.9169	3.4285	4.3167	2.4991		2.4798	4.7965	6.7741	7.2203	5.9574
H14	3.9021	3.4219	2.1498	1.0933	2.7203	4.0930	4.8826	4.6294	3.4477	2.1718	4.9954	4.3167	2.4798		2.4885	4.7965	5.9574	5.5809
H15	4.6294	4.8826	4.0930	2.7203	1.0933	2.1498	3.4219	3.9021	3.4477	2.1718	5.5809	5.9574	4.7965	2.4885		2.4798	4.3167	4.9954
H16	5.3399	6.1451	5.8494	4.6363	2.1460	1.0925	2.1770	3.4095	3.9169	3.4285	5.9574	7.2203	6.7741	4.7965	2.4798		2.4991	4.3167
H17	4.6363	5.8494	6.1451	5.3399	3.4095	2.1770	1.0925	2.1460	3.4285	3.9169	4.7965	6.7741	7.2203	5.9574	4.3167	2.4991		2.4798
H18	2.7203	4.0930	4.8826	4.6294	3.9021	3.4219	2.1498	1.0933	2.1718	3.4477	2.4885	4.7965	5.9574	5.5809	4.9954	4.3167	2.4798

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.272	C1	C2	H12	120.098
C1	C9	C8	122.298	C1	C9	C10	118.851
C2	C1	C9	120.878	C2	C1	H11	120.399
C2	C3	C4	120.272	C2	C3	H13	119.631
C3	C2	H12	119.631	C3	C4	C10	120.878
C3	C4	H14	120.399	C4	C3	H13	120.098
C4	C10	C5	122.298	C4	C10	C9	118.851
C5	C6	C7	120.272	C5	C6	H16	120.098
C5	C10	C9	118.851	C6	C5	C10	120.878
C6	C5	H15	120.399	C6	C7	C8	120.272
C6	C7	H17	119.631	C7	C6	H16	119.631
C7	C8	C9	120.878	C7	C8	H18	120.399
C8	C7	H17	120.098	C8	C9	C10	118.851
C9	C1	H11	118.723	C9	C8	H18	118.723
C10	C4	H14	118.723	C10	C5	H15	118.723

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.022
2	C	0.040
3	C	0.040
4	C	0.022
5	C	0.022
6	C	0.040
7	C	0.040
8	C	0.022
9	C	0.027
10	C	0.027
11	H	-0.045
12	H	-0.030
13	H	-0.030
14	H	-0.045
15	H	-0.045
16	H	-0.030
17	H	-0.030
18	H	-0.045

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	-63.010	0.000	0.000
y	0.000	-51.632	0.000
z	0.000	0.000	-52.010

Traceless
	x	y	z
x	-11.189	0.000	0.000
y	0.000	5.878	0.000
z	0.000	0.000	5.311

Polar
3z²-r²	10.623
x²-y²	-11.378
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	5.564	0.000	0.000
y	0.000	23.769	0.000
z	0.000	0.000	17.177

<r²> (average value of r²) Å²

<r²>	363.457
(<r²>)^1/2	19.065

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/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: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)