CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-385.915872
Energy at 298.15K	-385.924313
HF Energy	-385.915872
Nuclear repulsion energy	456.352423

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 B3LYPultrafine/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	1623	1575	0.00
4	A_g	1484	1440	0.00
5	A_g	1417	1375	0.00
6	A_g	1172	1137	0.00
7	A_g	1048	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	857	831	0.00
12	A_u	637	618	0.00
13	A_u	188	183	0.00
14	B_1g	964	935	0.00
15	B_1g	735	713	0.00
16	B_1g	397	385	0.00
17	B_1u	3184	3089	58.74
18	B_1u	3166	3071	5.81
19	B_1u	1648	1598	4.08
20	B_1u	1407	1365	4.40
21	B_1u	1277	1239	7.25
22	B_1u	1143	1109	4.54
23	B_1u	805	781	0.22
24	B_1u	364	354	1.35
25	B_2g	1007	977	0.00
26	B_2g	911	884	0.00
27	B_2g	798	774	0.00
28	B_2g	485	470	0.00
29	B_2u	3196	3101	44.13
30	B_2u	3168	3073	1.07
31	B_2u	1552	1505	7.56
32	B_2u	1403	1361	1.18
33	B_2u	1233	1196	1.30
34	B_2u	1162	1127	0.76
35	B_2u	1039	1008	6.66
36	B_2u	631	612	3.44
37	B_3g	3183	3088	0.00
38	B_3g	3164	3069	0.00
39	B_3g	1681	1631	0.00
40	B_3g	1488	1443	0.00
41	B_3g	1259	1222	0.00
42	B_3g	1163	1129	0.00
43	B_3g	944	916	0.00
44	B_3g	516	500	0.00
45	B_3u	981	951	2.26
46	B_3u	805	781	77.26
47	B_3u	491	476	14.82
48	B_3u	175	170	1.75

Unscaled Zero Point Vibrational Energy (zpe) 32308.9 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 31339.7 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.10364	0.04089	0.02932

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.405
C2	2.437	0.709
C3	2.437	-0.709
C4	1.247	-1.405
C5	-1.247	-1.405
C6	-2.437	-0.709
C7	-2.437	0.709
C8	-1.247	1.405
C9	0.000	0.718
C10	0.000	-0.718
H11	1.244	2.498
H12	3.387	1.249
H13	3.387	-1.249
H14	1.244	-2.498
H15	-1.244	-2.498
H16	-3.387	-1.249
H17	-3.387	1.249
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		1.3787	2.4262	2.8091	3.7561	4.2475	3.7491	2.4934	1.4234	2.4613	1.0932	2.1461	3.4093	3.9023	4.6295	5.3399	4.6365	2.7202
C2	1.3787		1.4189	2.4262	4.2475	5.0770	4.8747	3.7491	2.4374	2.8244	2.1498	1.0924	2.1767	3.4220	4.8826	6.1450	5.8495	4.0929
C3	2.4262	1.4189		1.3787	3.7491	4.8747	5.0770	4.2475	2.8244	2.4374	3.4220	2.1767	1.0924	2.1498	4.0929	5.8495	6.1450	4.8826
C4	2.8091	2.4262	1.3787		2.4934	3.7491	4.2475	3.7561	2.4613	1.4234	3.9023	3.4093	2.1461	1.0932	2.7202	4.6365	5.3399	4.6295
C5	3.7561	4.2475	3.7491	2.4934		1.3787	2.4262	2.8091	2.4613	1.4234	4.6295	5.3399	4.6365	2.7202	1.0932	2.1461	3.4093	3.9023
C6	4.2475	5.0770	4.8747	3.7491	1.3787		1.4189	2.4262	2.8244	2.4374	4.8826	6.1450	5.8495	4.0929	2.1498	1.0924	2.1767	3.4220
C7	3.7491	4.8747	5.0770	4.2475	2.4262	1.4189		1.3787	2.4374	2.8244	4.0929	5.8495	6.1450	4.8826	3.4220	2.1767	1.0924	2.1498
C8	2.4934	3.7491	4.2475	3.7561	2.8091	2.4262	1.3787		1.4234	2.4613	2.7202	4.6365	5.3399	4.6295	3.9023	3.4093	2.1461	1.0932
C9	1.4234	2.4374	2.8244	2.4613	2.4613	2.8244	2.4374	1.4234		1.4352	2.1718	3.4286	3.9168	3.4477	3.4477	3.9168	3.4286	2.1718
C10	2.4613	2.8244	2.4374	1.4234	1.4234	2.4374	2.8244	2.4613	1.4352		3.4477	3.9168	3.4286	2.1718	2.1718	3.4286	3.9168	3.4477
H11	1.0932	2.1498	3.4220	3.9023	4.6295	4.8826	4.0929	2.7202	2.1718	3.4477		2.4803	4.3164	4.9955	5.5810	5.9572	4.7967	2.4883
H12	2.1461	1.0924	2.1767	3.4093	5.3399	6.1450	5.8495	4.6365	3.4286	3.9168	2.4803		2.4982	4.3164	5.9572	7.2203	6.7744	4.7967
H13	3.4093	2.1767	1.0924	2.1461	4.6365	5.8495	6.1450	5.3399	3.9168	3.4286	4.3164	2.4982		2.4803	4.7967	6.7744	7.2203	5.9572
H14	3.9023	3.4220	2.1498	1.0932	2.7202	4.0929	4.8826	4.6295	3.4477	2.1718	4.9955	4.3164	2.4803		2.4883	4.7967	5.9572	5.5810
H15	4.6295	4.8826	4.0929	2.7202	1.0932	2.1498	3.4220	3.9023	3.4477	2.1718	5.5810	5.9572	4.7967	2.4883		2.4803	4.3164	4.9955
H16	5.3399	6.1450	5.8495	4.6365	2.1461	1.0924	2.1767	3.4093	3.9168	3.4286	5.9572	7.2203	6.7744	4.7967	2.4803		2.4982	4.3164
H17	4.6365	5.8495	6.1450	5.3399	3.4093	2.1767	1.0924	2.1461	3.4286	3.9168	4.7967	6.7744	7.2203	5.9572	4.3164	2.4982		2.4803
H18	2.7202	4.0929	4.8826	4.6295	3.9023	3.4220	2.1498	1.0932	2.1718	3.4477	2.4883	4.7967	5.9572	5.5810	4.9955	4.3164	2.4803

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.276	C1	C2	H12	120.121
C1	C9	C8	122.290	C1	C9	C10	118.855
C2	C1	C9	120.869	C2	C1	H11	120.411
C2	C3	C4	120.276	C2	C3	H13	119.603
C3	C2	H12	119.603	C3	C4	C10	120.869
C3	C4	H14	120.411	C4	C3	H13	120.121
C4	C10	C5	122.290	C4	C10	C9	118.855
C5	C6	C7	120.276	C5	C6	H16	120.121
C5	C10	C9	118.855	C6	C5	C10	120.869
C6	C5	H15	120.411	C6	C7	C8	120.276
C6	C7	H17	119.603	C7	C6	H16	119.603
C7	C8	C9	120.869	C7	C8	H18	120.411
C8	C7	H17	120.121	C8	C9	C10	118.855
C9	C1	H11	118.720	C9	C8	H18	118.720
C10	C4	H14	118.720	C10	C5	H15	118.720

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/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	0.026
10	C	0.026
11	H	-0.045
12	H	-0.031
13	H	-0.031
14	H	-0.045
15	H	-0.045
16	H	-0.031
17	H	-0.031
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	-63.009	0.000	0.000
y	0.000	-51.630	0.000
z	0.000	0.000	-52.010

Traceless
	x	y	z
x	-11.189	0.000	0.000
y	0.000	5.879	0.000
z	0.000	0.000	5.310

Polar
3z²-r²	10.620
x²-y²	-11.379
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	23.767	0.000
z	0.000	0.000	17.175

<r²> (average value of r²) Å²

<r²>	363.461
(<r²>)^1/2	19.065

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)