CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-383.384959
Energy at 298.15K	-383.393934
HF Energy	-383.384959
Nuclear repulsion energy	459.442484

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 HF/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3368	3058	0.00
2	A_g	3342	3035	0.00
3	A_g	1776	1613	0.00
4	A_g	1601	1453	0.00
5	A_g	1491	1354	0.00
6	A_g	1263	1147	0.00
7	A_g	1109	1007	0.00
8	A_g	828	752	0.00
9	A_g	549	499	0.00
10	A_u	1100	999	0.00
11	A_u	933	847	0.00
12	A_u	680	618	0.00
13	A_u	204	185	0.00
14	B_1g	1071	972	0.00
15	B_1g	801	727	0.00
16	B_1g	430	391	0.00
17	B_1u	3356	3047	70.35
18	B_1u	3333	3027	0.72
19	B_1u	1794	1629	6.93
20	B_1u	1516	1376	4.89
21	B_1u	1371	1245	6.29
22	B_1u	1230	1117	4.62
23	B_1u	855	776	1.52
24	B_1u	388	353	1.89
25	B_2g	1106	1004	0.00
26	B_2g	984	893	0.00
27	B_2g	854	776	0.00
28	B_2g	518	471	0.00
29	B_2u	3366	3057	53.19
30	B_2u	3337	3030	2.54
31	B_2u	1669	1515	12.11
32	B_2u	1463	1329	2.04
33	B_2u	1295	1176	0.31
34	B_2u	1183	1074	3.63
35	B_2u	1071	973	3.45
36	B_2u	670	608	5.11
37	B_3g	3353	3044	0.00
38	B_3g	3331	3025	0.00
39	B_3g	1838	1669	0.00
40	B_3g	1603	1456	0.00
41	B_3g	1353	1229	0.00
42	B_3g	1254	1139	0.00
43	B_3g	1014	921	0.00
44	B_3g	552	502	0.00
45	B_3u	1088	988	2.71
46	B_3u	876	795	110.84
47	B_3u	531	483	23.22
48	B_3u	187	170	2.46

Unscaled Zero Point Vibrational Energy (zpe) 34444.1 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 31275.2 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 HF/cc-pVDZ

A	B	C
0.10506	0.04140	0.02970

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.395
C2	2.420	0.709
C3	2.420	-0.709
C4	1.244	-1.395
C5	-1.244	-1.395
C6	-2.420	-0.709
C7	-2.420	0.709
C8	-1.244	1.395
C9	0.000	0.706
C10	0.000	-0.706
H11	1.242	2.477
H12	3.361	1.243
H13	3.361	-1.243
H14	1.242	-2.477
H15	-1.242	-2.477
H16	-3.361	-1.243
H17	-3.361	1.243
H18	-1.242	2.477

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3612	2.4104	2.7897	3.7383	4.2255	3.7280	2.4885	1.4224	2.4413	1.0824	2.1225	3.3823	3.8722	4.6018	5.3074	4.6081	2.7119
C2	1.3612		1.4185	2.4104	4.2255	5.0438	4.8403	3.7280	2.4201	2.8034	2.1245	1.0819	2.1672	3.3973	4.8546	6.1021	5.8060	4.0668
C3	2.4104	1.4185		1.3612	3.7280	4.8403	5.0438	4.2255	2.8034	2.4201	3.3973	2.1672	1.0819	2.1245	4.0668	5.8060	6.1021	4.8546
C4	2.7897	2.4104	1.3612		2.4885	3.7280	4.2255	3.7383	2.4413	1.4224	3.8722	3.3823	2.1225	1.0824	2.7119	4.6081	5.3074	4.6018
C5	3.7383	4.2255	3.7280	2.4885		1.3612	2.4104	2.7897	2.4413	1.4224	4.6018	5.3074	4.6081	2.7119	1.0824	2.1225	3.3823	3.8722
C6	4.2255	5.0438	4.8403	3.7280	1.3612		1.4185	2.4104	2.8034	2.4201	4.8546	6.1021	5.8060	4.0668	2.1245	1.0819	2.1672	3.3973
C7	3.7280	4.8403	5.0438	4.2255	2.4104	1.4185		1.3612	2.4201	2.8034	4.0668	5.8060	6.1021	4.8546	3.3973	2.1672	1.0819	2.1245
C8	2.4885	3.7280	4.2255	3.7383	2.7897	2.4104	1.3612		1.4224	2.4413	2.7119	4.6081	5.3074	4.6018	3.8722	3.3823	2.1225	1.0824
C9	1.4224	2.4201	2.8034	2.4413	2.4413	2.8034	2.4201	1.4224		1.4112	2.1638	3.4040	3.8852	3.4167	3.4167	3.8852	3.4040	2.1638
C10	2.4413	2.8034	2.4201	1.4224	1.4224	2.4201	2.8034	2.4413	1.4112		3.4167	3.8852	3.4040	2.1638	2.1638	3.4040	3.8852	3.4167
H11	1.0824	2.1245	3.3973	3.8722	4.6018	4.8546	4.0668	2.7119	2.1638	3.4167		2.4524	4.2814	4.9546	5.5426	5.9188	4.7662	2.4845
H12	2.1225	1.0819	2.1672	3.3823	5.3074	6.1021	5.8060	4.6081	3.4040	3.8852	2.4524		2.4857	4.2814	5.9188	7.1675	6.7226	4.7662
H13	3.3823	2.1672	1.0819	2.1225	4.6081	5.8060	6.1021	5.3074	3.8852	3.4040	4.2814	2.4857		2.4524	4.7662	6.7226	7.1675	5.9188
H14	3.8722	3.3973	2.1245	1.0824	2.7119	4.0668	4.8546	4.6018	3.4167	2.1638	4.9546	4.2814	2.4524		2.4845	4.7662	5.9188	5.5426
H15	4.6018	4.8546	4.0668	2.7119	1.0824	2.1245	3.3973	3.8722	3.4167	2.1638	5.5426	5.9188	4.7662	2.4845		2.4524	4.2814	4.9546
H16	5.3074	6.1021	5.8060	4.6081	2.1225	1.0819	2.1672	3.3823	3.8852	3.4040	5.9188	7.1675	6.7226	4.7662	2.4524		2.4857	4.2814
H17	4.6081	5.8060	6.1021	5.3074	3.3823	2.1672	1.0819	2.1225	3.4040	3.8852	4.7662	6.7226	7.1675	5.9188	4.2814	2.4857		2.4524
H18	2.7119	4.0668	4.8546	4.6018	3.8722	3.3973	2.1245	1.0824	2.1638	3.4167	2.4845	4.7662	5.9188	5.5426	4.9546	4.2814	2.4524

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.244	C1	C2	H12	120.205
C1	C9	C8	122.031	C1	C9	C10	118.984
C2	C1	C9	120.772	C2	C1	H11	120.351
C2	C3	C4	120.244	C2	C3	H13	119.551
C3	C2	H12	119.551	C3	C4	C10	120.772
C3	C4	H14	120.351	C4	C3	H13	120.205
C4	C10	C5	122.031	C4	C10	C9	118.984
C5	C6	C7	120.244	C5	C6	H16	120.205
C5	C10	C9	118.984	C6	C5	C10	120.772
C6	C5	H15	120.351	C6	C7	C8	120.244
C6	C7	H17	119.551	C7	C6	H16	119.551
C7	C8	C9	120.772	C7	C8	H18	120.351
C8	C7	H17	120.205	C8	C9	C10	118.984
C9	C1	H11	118.878	C9	C8	H18	118.878
C10	C4	H14	118.878	C10	C5	H15	118.878

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.035
2	C	-0.013
3	C	-0.013
4	C	0.035
5	C	0.035
6	C	-0.013
7	C	-0.013
8	C	0.035
9	C	-0.110
10	C	-0.110
11	H	0.011
12	H	0.022
13	H	0.022
14	H	0.011
15	H	0.011
16	H	0.022
17	H	0.022
18	H	0.011

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	-65.019	0.000	0.000
y	0.000	-51.209	0.000
z	0.000	0.000	-51.506

Traceless
	x	y	z
x	-13.662	0.000	0.000
y	0.000	7.054	0.000
z	0.000	0.000	6.608

Polar
3z²-r²	13.216
x²-y²	-13.810
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	5.568	0.000	0.000
y	0.000	21.987	0.000
z	0.000	0.000	16.091

<r²> (average value of r²) Å²

<r²>	359.482
(<r²>)^1/2	18.960

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HF/cc-pVDZ

States and conformations

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All results from a given calculation for C10H8 (naphthalene)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)