CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-383.390969
Energy at 298.15K	-383.399940
HF Energy	-383.390969
Nuclear repulsion energy	461.125065

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3352	3036	0.00
2	A_g	3326	3012	0.00
3	A_g	1765	1599	0.00
4	A_g	1608	1456	0.00
5	A_g	1470	1331	0.00
6	A_g	1272	1152	0.00
7	A_g	1106	1002	0.00
8	A_g	826	748	0.00
9	A_g	548	497	0.00
10	A_u	1099	995	0.00
11	A_u	942	853	0.00
12	A_u	686	621	0.00
13	A_u	206	186	0.00
14	B_1g	1066	965	0.00
15	B_1g	812	735	0.00
16	B_1g	432	391	0.00
17	B_1u	3339	3024	80.10
18	B_1u	3318	3004	1.21
19	B_1u	1791	1621	8.31
20	B_1u	1527	1382	4.01
21	B_1u	1376	1246	6.74
22	B_1u	1233	1117	2.61
23	B_1u	853	773	1.86
24	B_1u	387	350	1.59
25	B_2g	1105	1001	0.00
26	B_2g	994	900	0.00
27	B_2g	862	780	0.00
28	B_2g	520	471	0.00
29	B_2u	3350	3034	61.27
30	B_2u	3321	3007	2.32
31	B_2u	1664	1507	12.58
32	B_2u	1458	1320	1.60
33	B_2u	1298	1176	0.13
34	B_2u	1177	1066	2.92
35	B_2u	1060	960	1.61
36	B_2u	668	605	5.52
37	B_3g	3336	3021	0.00
38	B_3g	3316	3002	0.00
39	B_3g	1827	1654	0.00
40	B_3g	1607	1455	0.00
41	B_3g	1359	1231	0.00
42	B_3g	1262	1142	0.00
43	B_3g	1015	919	0.00
44	B_3g	551	499	0.00
45	B_3u	1079	977	2.37
46	B_3u	886	802	100.81
47	B_3u	535	485	17.01
48	B_3u	188	170	1.79

Unscaled Zero Point Vibrational Energy (zpe) 34387.8 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 31138.1 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/6-31G(2df,p)

A	B	C
0.10581	0.04168	0.02990

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

Geometric Data calculated at HF/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.390
C2	2.411	0.707
C3	2.411	-0.707
C4	1.241	-1.390
C5	-1.241	-1.390
C6	-2.411	-0.707
C7	-2.411	0.707
C8	-1.241	1.390
C9	0.000	0.703
C10	0.000	-0.703
H11	1.238	2.466
H12	3.348	1.237
H13	3.348	-1.237
H14	1.238	-2.466
H15	-1.238	-2.466
H16	-3.348	-1.237
H17	-3.348	1.237
H18	-1.238	2.466

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3551	2.4020	2.7801	3.7267	4.2118	3.7157	2.4819	1.4183	2.4334	1.0761	2.1122	3.3672	3.8562	4.5842	5.2872	4.5911	2.7024
C2	1.3551		1.4148	2.4020	4.2118	5.0262	4.8230	3.7157	2.4115	2.7938	2.1144	1.0754	2.1578	3.3836	4.8363	6.0784	5.7834	4.0511
C3	2.4020	1.4148		1.3551	3.7157	4.8230	5.0262	4.2118	2.7938	2.4115	3.3836	2.1578	1.0754	2.1144	4.0511	5.7834	6.0784	4.8363
C4	2.7801	2.4020	1.3551		2.4819	3.7157	4.2118	3.7267	2.4334	1.4183	3.8562	3.3672	2.1122	1.0761	2.7024	4.5911	5.2872	4.5842
C5	3.7267	4.2118	3.7157	2.4819		1.3551	2.4020	2.7801	2.4334	1.4183	4.5842	5.2872	4.5911	2.7024	1.0761	2.1122	3.3672	3.8562
C6	4.2118	5.0262	4.8230	3.7157	1.3551		1.4148	2.4020	2.7938	2.4115	4.8363	6.0784	5.7834	4.0511	2.1144	1.0754	2.1578	3.3836
C7	3.7157	4.8230	5.0262	4.2118	2.4020	1.4148		1.3551	2.4115	2.7938	4.0511	5.7834	6.0784	4.8363	3.3836	2.1578	1.0754	2.1144
C8	2.4819	3.7157	4.2118	3.7267	2.7801	2.4020	1.3551		1.4183	2.4334	2.7024	4.5911	5.2872	4.5842	3.8562	3.3672	2.1122	1.0761
C9	1.4183	2.4115	2.7938	2.4334	2.4334	2.7938	2.4115	1.4183		1.4064	2.1542	3.3899	3.8691	3.4026	3.4026	3.8691	3.3899	2.1542
C10	2.4334	2.7938	2.4115	1.4183	1.4183	2.4115	2.7938	2.4334	1.4064		3.4026	3.8691	3.3899	2.1542	2.1542	3.3899	3.8691	3.4026
H11	1.0761	2.1144	3.3836	3.8562	4.5842	4.8363	4.0511	2.7024	2.1542	3.4026		2.4418	4.2617	4.9323	5.5189	5.8940	4.7475	2.4759
H12	2.1122	1.0754	2.1578	3.3672	5.2872	6.0784	5.7834	4.5911	3.3899	3.8691	2.4418		2.4735	4.2617	5.8940	7.1375	6.6952	4.7475
H13	3.3672	2.1578	1.0754	2.1122	4.5911	5.7834	6.0784	5.2872	3.8691	3.3899	4.2617	2.4735		2.4418	4.7475	6.6952	7.1375	5.8940
H14	3.8562	3.3836	2.1144	1.0761	2.7024	4.0511	4.8363	4.5842	3.4026	2.1542	4.9323	4.2617	2.4418		2.4759	4.7475	5.8940	5.5189
H15	4.5842	4.8363	4.0511	2.7024	1.0761	2.1144	3.3836	3.8562	3.4026	2.1542	5.5189	5.8940	4.7475	2.4759		2.4418	4.2617	4.9323
H16	5.2872	6.0784	5.7834	4.5911	2.1122	1.0754	2.1578	3.3672	3.8691	3.3899	5.8940	7.1375	6.6952	4.7475	2.4418		2.4735	4.2617
H17	4.5911	5.7834	6.0784	5.2872	3.3672	2.1578	1.0754	2.1122	3.3899	3.8691	4.7475	6.6952	7.1375	5.8940	4.2617	2.4735		2.4418
H18	2.7024	4.0511	4.8363	4.5842	3.8562	3.3836	2.1144	1.0761	2.1542	3.4026	2.4759	4.7475	5.8940	5.5189	4.9323	4.2617	2.4418

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.250	C1	C2	H12	120.264
C1	C9	C8	122.074	C1	C9	C10	118.963
C2	C1	C9	120.787	C2	C1	H11	120.410
C2	C3	C4	120.250	C2	C3	H13	119.487
C3	C2	H12	119.487	C3	C4	C10	120.787
C3	C4	H14	120.410	C4	C3	H13	120.264
C4	C10	C5	122.074	C4	C10	C9	118.963
C5	C6	C7	120.250	C5	C6	H16	120.264
C5	C10	C9	118.963	C6	C5	C10	120.787
C6	C5	H15	120.410	C6	C7	C8	120.250
C6	C7	H17	119.487	C7	C6	H16	119.487
C7	C8	C9	120.787	C7	C8	H18	120.410
C8	C7	H17	120.264	C8	C9	C10	118.963
C9	C1	H11	118.803	C9	C8	H18	118.803
C10	C4	H14	118.803	C10	C5	H15	118.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.189
2	C	-0.166
3	C	-0.166
4	C	-0.189
5	C	-0.189
6	C	-0.166
7	C	-0.166
8	C	-0.189
9	C	0.127
10	C	0.127
11	H	0.145
12	H	0.147
13	H	0.147
14	H	0.145
15	H	0.145
16	H	0.147
17	H	0.147
18	H	0.145

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	-63.242	0.000	0.000
y	0.000	-50.644	0.000
z	0.000	0.000	-50.970

Traceless
	x	y	z
x	-12.435	0.000	0.000
y	0.000	6.462	0.000
z	0.000	0.000	5.973

Polar
3z²-r²	11.946
x²-y²	-12.598
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	6.001	0.000	0.000
y	0.000	21.513	0.000
z	0.000	0.000	15.760

<r²> (average value of r²) Å²

<r²>	356.566
(<r²>)^1/2	18.883

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HF/6-31G(2df,p)

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: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)