CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.933645
Energy at 298.15K	-385.942131
HF Energy	-385.933645
Nuclear repulsion energy	456.366334

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3196	3102	0.00
2	A_g	3171	3077	0.00
3	A_g	1619	1571	0.00
4	A_g	1480	1436	0.00
5	A_g	1412	1370	0.00
6	A_g	1175	1140	0.00
7	A_g	1047	1016	0.00
8	A_g	773	750	0.00
9	A_g	521	505	0.00
10	A_u	997	968	0.00
11	A_u	849	823	0.00
12	A_u	646	627	0.00
13	A_u	188	182	0.00
14	B_1g	959	931	0.00
15	B_1g	726	704	0.00
16	B_1g	403	391	0.00
17	B_1u	3184	3090	52.00
18	B_1u	3167	3073	5.20
19	B_1u	1638	1590	2.23
20	B_1u	1405	1364	4.41
21	B_1u	1281	1243	5.46
22	B_1u	1150	1116	5.45
23	B_1u	802	778	0.23
24	B_1u	372	361	1.56
25	B_2g	1006	976	0.00
26	B_2g	923	896	0.00
27	B_2g	810	786	0.00
28	B_2g	488	474	0.00
29	B_2u	3196	3101	37.60
30	B_2u	3169	3076	1.06
31	B_2u	1543	1498	7.69
32	B_2u	1399	1358	0.43
33	B_2u	1229	1193	0.82
34	B_2u	1162	1127	0.61
35	B_2u	1035	1004	9.12
36	B_2u	633	614	3.09
37	B_3g	3183	3089	0.00
38	B_3g	3166	3072	0.00
39	B_3g	1669	1620	0.00
40	B_3g	1478	1434	0.00
41	B_3g	1256	1219	0.00
42	B_3g	1162	1128	0.00
43	B_3g	940	912	0.00
44	B_3g	513	498	0.00
45	B_3u	982	953	4.79
46	B_3u	797	773	111.13
47	B_3u	497	482	24.57
48	B_3u	179	174	2.56

Unscaled Zero Point Vibrational Energy (zpe) 32286.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 31330.8 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/aug-cc-pVDZ

A	B	C
0.10360	0.04090	0.02932

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.405
C2	2.437	0.710
C3	2.437	-0.710
C4	1.247	-1.405
C5	-1.247	-1.405
C6	-2.437	-0.710
C7	-2.437	0.710
C8	-1.247	1.405
C9	0.000	0.717
C10	0.000	-0.717
H11	1.245	2.496
H12	3.386	1.248
H13	3.386	-1.248
H14	1.245	-2.496
H15	-1.245	-2.496
H16	-3.386	-1.248
H17	-3.386	1.248
H18	-1.245	2.496

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3790	2.4272	2.8105	3.7569	4.2478	3.7490	2.4931	1.4237	2.4616	1.0911	2.1449	3.4083	3.9016	4.6293	5.3384	4.6349	2.7200
C2	1.3790		1.4195	2.4272	4.2478	5.0771	4.8747	3.7490	2.4373	2.8244	2.1479	1.0905	2.1756	3.4207	4.8825	6.1434	5.8478	4.0928
C3	2.4272	1.4195		1.3790	3.7490	4.8747	5.0771	4.2478	2.8244	2.4373	3.4207	2.1756	1.0905	2.1479	4.0928	5.8478	6.1434	4.8825
C4	2.8105	2.4272	1.3790		2.4931	3.7490	4.2478	3.7569	2.4616	1.4237	3.9016	3.4083	2.1449	1.0911	2.7200	4.6349	5.3384	4.6293
C5	3.7569	4.2478	3.7490	2.4931		1.3790	2.4272	2.8105	2.4616	1.4237	4.6293	5.3384	4.6349	2.7200	1.0911	2.1449	3.4083	3.9016
C6	4.2478	5.0771	4.8747	3.7490	1.3790		1.4195	2.4272	2.8244	2.4373	4.8825	6.1434	5.8478	4.0928	2.1479	1.0905	2.1756	3.4207
C7	3.7490	4.8747	5.0771	4.2478	2.4272	1.4195		1.3790	2.4373	2.8244	4.0928	5.8478	6.1434	4.8825	3.4207	2.1756	1.0905	2.1479
C8	2.4931	3.7490	4.2478	3.7569	2.8105	2.4272	1.3790		1.4237	2.4616	2.7200	4.6349	5.3384	4.6293	3.9016	3.4083	2.1449	1.0911
C9	1.4237	2.4373	2.8244	2.4616	2.4616	2.8244	2.4373	1.4237		1.4348	2.1713	3.4270	3.9149	3.4465	3.4465	3.9149	3.4270	2.1713
C10	2.4616	2.8244	2.4373	1.4237	1.4237	2.4373	2.8244	2.4616	1.4348		3.4465	3.9149	3.4270	2.1713	2.1713	3.4270	3.9149	3.4465
H11	1.0911	2.1479	3.4207	3.9016	4.6293	4.8825	4.0928	2.7200	2.1713	3.4465		2.4780	4.3133	4.9927	5.5791	5.9552	4.7959	2.4899
H12	2.1449	1.0905	2.1756	3.4083	5.3384	6.1434	5.8478	4.6349	3.4270	3.9149	2.4780		2.4965	4.3133	5.9552	7.2169	6.7713	4.7959
H13	3.4083	2.1756	1.0905	2.1449	4.6349	5.8478	6.1434	5.3384	3.9149	3.4270	4.3133	2.4965		2.4780	4.7959	6.7713	7.2169	5.9552
H14	3.9016	3.4207	2.1479	1.0911	2.7200	4.0928	4.8825	4.6293	3.4465	2.1713	4.9927	4.3133	2.4780		2.4899	4.7959	5.9552	5.5791
H15	4.6293	4.8825	4.0928	2.7200	1.0911	2.1479	3.4207	3.9016	3.4465	2.1713	5.5791	5.9552	4.7959	2.4899		2.4780	4.3133	4.9927
H16	5.3384	6.1434	5.8478	4.6349	2.1449	1.0905	2.1756	3.4083	3.9149	3.4270	5.9552	7.2169	6.7713	4.7959	2.4780		2.4965	4.3133
H17	4.6349	5.8478	6.1434	5.3384	3.4083	2.1756	1.0905	2.1449	3.4270	3.9149	4.7959	6.7713	7.2169	5.9552	4.3133	2.4965		2.4780
H18	2.7200	4.0928	4.8825	4.6293	3.9016	3.4207	2.1479	1.0911	2.1713	3.4465	2.4899	4.7959	5.9552	5.5791	4.9927	4.3133	2.4780

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.287	C1	C2	H12	120.125
C1	C9	C8	122.223	C1	C9	C10	118.889
C2	C1	C9	120.824	C2	C1	H11	120.370
C2	C3	C4	120.287	C2	C3	H13	119.588
C3	C2	H12	119.588	C3	C4	C10	120.824
C3	C4	H14	120.370	C4	C3	H13	120.125
C4	C10	C5	122.223	C4	C10	C9	118.889
C5	C6	C7	120.287	C5	C6	H16	120.125
C5	C10	C9	118.889	C6	C5	C10	120.824
C6	C5	H15	120.370	C6	C7	C8	120.287
C6	C7	H17	119.588	C7	C6	H16	119.588
C7	C8	C9	120.824	C7	C8	H18	120.370
C8	C7	H17	120.125	C8	C9	C10	118.889
C9	C1	H11	118.805	C9	C8	H18	118.805
C10	C4	H14	118.805	C10	C5	H15	118.805

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.541
2	C	0.467
3	C	0.467
4	C	0.541
5	C	0.541
6	C	0.467
7	C	0.467
8	C	0.541
9	C	1.455
10	C	1.455
11	H	-0.963
12	H	-0.773
13	H	-0.773
14	H	-0.963
15	H	-0.963
16	H	-0.773
17	H	-0.773
18	H	-0.963

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	-64.326	0.000	0.000
y	0.000	-52.511	0.000
z	0.000	0.000	-52.628

Traceless
	x	y	z
x	-11.757	0.000	0.000
y	0.000	5.966	0.000
z	0.000	0.000	5.791

Polar
3z²-r²	11.581
x²-y²	-11.816
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	9.826	0.000	0.000
y	0.000	25.712	0.000
z	0.000	0.000	18.700

<r²> (average value of r²) Å²

<r²>	364.017
(<r²>)^1/2	19.079

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C10H8 (naphthalene)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)