CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G*

	hartrees
Energy at 0K	-385.461272
Energy at 298.15K	-385.469365
HF Energy	-385.461272
Nuclear repulsion energy	455.939374

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 PBEPBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3089	0.00
2	A_g	3094	3062	0.00
3	A_g	1576	1560	0.00
4	A_g	1453	1438	0.00
5	A_g	1387	1373	0.00
6	A_g	1153	1141	0.00
7	A_g	1027	1017	0.00
8	A_g	756	749	0.00
9	A_g	507	502	0.00
10	A_u	932	922	0.00
11	A_u	809	800	0.00
12	A_u	614	608	0.00
13	A_u	179	177	0.00
14	B_1g	895	886	0.00
15	B_1g	693	686	0.00
16	B_1g	380	376	0.00
17	B_1u	3107	3075	76.97
18	B_1u	3089	3057	11.73
19	B_1u	1602	1585	4.09
20	B_1u	1378	1364	5.41
21	B_1u	1255	1242	7.71
22	B_1u	1120	1108	5.52
23	B_1u	787	779	0.05
24	B_1u	354	350	1.23
25	B_2g	941	931	0.00
26	B_2g	855	847	0.00
27	B_2g	755	747	0.00
28	B_2g	460	455	0.00
29	B_2u	3120	3088	62.96
30	B_2u	3092	3059	1.32
31	B_2u	1516	1500	8.10
32	B_2u	1387	1373	1.43
33	B_2u	1216	1203	1.81
34	B_2u	1149	1137	0.49
35	B_2u	1019	1009	8.06
36	B_2u	616	609	3.06
37	B_3g	3106	3074	0.00
38	B_3g	3088	3056	0.00
39	B_3g	1631	1614	0.00
40	B_3g	1453	1438	0.00
41	B_3g	1234	1221	0.00
42	B_3g	1141	1129	0.00
43	B_3g	922	913	0.00
44	B_3g	502	497	0.00
45	B_3u	910	900	2.70
46	B_3u	764	756	119.96
47	B_3u	468	463	22.08
48	B_3u	167	166	2.86

Unscaled Zero Point Vibrational Energy (zpe) 31390.1 cm^-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 31063.6 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 PBEPBE/6-311G*

A	B	C
0.10344	0.04083	0.02927

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

Geometric Data calculated at PBEPBE/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.406
C2	2.440	0.709
C3	2.440	-0.709
C4	1.246	-1.406
C5	-1.246	-1.406
C6	-2.440	-0.709
C7	-2.440	0.709
C8	-1.246	1.406
C9	0.000	0.720
C10	0.000	-0.720
H11	1.245	2.501
H12	3.391	1.250
H13	3.391	-1.250
H14	1.245	-2.501
H15	-1.245	-2.501
H16	-3.391	-1.250
H17	-3.391	1.250
H18	-1.245	2.501

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3818	2.4284	2.8121	3.7580	4.2498	3.7514	2.4930	1.4228	2.4645	1.0949	2.1498	3.4131	3.9070	4.6337	5.3436	4.6397	2.7213
C2	1.3818		1.4181	2.4284	4.2498	5.0812	4.8793	3.7514	2.4397	2.8274	2.1537	1.0938	2.1772	3.4252	4.8867	6.1504	5.8552	4.0971
C3	2.4284	1.4181		1.3818	3.7514	4.8793	5.0812	4.2498	2.8274	2.4397	3.4252	2.1772	1.0938	2.1537	4.0971	5.8552	6.1504	4.8867
C4	2.8121	2.4284	1.3818		2.4930	3.7514	4.2498	3.7580	2.4645	1.4228	3.9070	3.4131	2.1498	1.0949	2.7213	4.6397	5.3436	4.6337
C5	3.7580	4.2498	3.7514	2.4930		1.3818	2.4284	2.8121	2.4645	1.4228	4.6337	5.3436	4.6397	2.7213	1.0949	2.1498	3.4131	3.9070
C6	4.2498	5.0812	4.8793	3.7514	1.3818		1.4181	2.4284	2.8274	2.4397	4.8867	6.1504	5.8552	4.0971	2.1537	1.0938	2.1772	3.4252
C7	3.7514	4.8793	5.0812	4.2498	2.4284	1.4181		1.3818	2.4397	2.8274	4.0971	5.8552	6.1504	4.8867	3.4252	2.1772	1.0938	2.1537
C8	2.4930	3.7514	4.2498	3.7580	2.8121	2.4284	1.3818		1.4228	2.4645	2.7213	4.6397	5.3436	4.6337	3.9070	3.4131	2.1498	1.0949
C9	1.4228	2.4397	2.8274	2.4645	2.4645	2.8274	2.4397	1.4228		1.4401	2.1728	3.4317	3.9211	3.4532	3.4532	3.9211	3.4317	2.1728
C10	2.4645	2.8274	2.4397	1.4228	1.4228	2.4397	2.8274	2.4645	1.4401		3.4532	3.9211	3.4317	2.1728	2.1728	3.4317	3.9211	3.4532
H11	1.0949	2.1537	3.4252	3.9070	4.6337	4.8867	4.0971	2.7213	2.1728	3.4532		2.4840	4.3209	5.0019	5.5872	5.9626	4.8014	2.4897
H12	2.1498	1.0938	2.1772	3.4131	5.3436	6.1504	5.8552	4.6397	3.4317	3.9211	2.4840		2.4991	4.3209	5.9626	7.2270	6.7812	4.8014
H13	3.4131	2.1772	1.0938	2.1498	4.6397	5.8552	6.1504	5.3436	3.9211	3.4317	4.3209	2.4991		2.4840	4.8014	6.7812	7.2270	5.9626
H14	3.9070	3.4252	2.1537	1.0949	2.7213	4.0971	4.8867	4.6337	3.4532	2.1728	5.0019	4.3209	2.4840		2.4897	4.8014	5.9626	5.5872
H15	4.6337	4.8867	4.0971	2.7213	1.0949	2.1537	3.4252	3.9070	3.4532	2.1728	5.5872	5.9626	4.8014	2.4897		2.4840	4.3209	5.0019
H16	5.3436	6.1504	5.8552	4.6397	2.1498	1.0938	2.1772	3.4131	3.9211	3.4317	5.9626	7.2270	6.7812	4.8014	2.4840		2.4991	4.3209
H17	4.6397	5.8552	6.1504	5.3436	3.4131	2.1772	1.0938	2.1498	3.4317	3.9211	4.8014	6.7812	7.2270	5.9626	4.3209	2.4991		2.4840
H18	2.7213	4.0971	4.8867	4.6337	3.9070	3.4252	2.1537	1.0949	2.1728	3.4532	2.4897	4.8014	5.9626	5.5872	5.0019	4.3209	2.4840

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.291	C1	C2	H12	120.097
C1	C9	C8	122.348	C1	C9	C10	118.826
C2	C1	C9	120.883	C2	C1	H11	120.377
C2	C3	C4	120.291	C2	C3	H13	119.613
C3	C2	H12	119.613	C3	C4	C10	120.883
C3	C4	H14	120.377	C4	C3	H13	120.097
C4	C10	C5	122.348	C4	C10	C9	118.826
C5	C6	C7	120.291	C5	C6	H16	120.097
C5	C10	C9	118.826	C6	C5	C10	120.883
C6	C5	H15	120.377	C6	C7	C8	120.291
C6	C7	H17	119.613	C7	C6	H16	119.613
C7	C8	C9	120.883	C7	C8	H18	120.377
C8	C7	H17	120.097	C8	C9	C10	118.826
C9	C1	H11	118.740	C9	C8	H18	118.740
C10	C4	H14	118.740	C10	C5	H15	118.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.199
2	C	-0.191
3	C	-0.191
4	C	-0.199
5	C	-0.199
6	C	-0.191
7	C	-0.191
8	C	-0.199
9	C	0.040
10	C	0.040
11	H	0.184
12	H	0.186
13	H	0.186
14	H	0.184
15	H	0.184
16	H	0.186
17	H	0.186
18	H	0.184

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	-64.104	0.000	0.000
y	0.000	-50.735	0.000
z	0.000	0.000	-51.184

Traceless
	x	y	z
x	-13.145	0.000	0.000
y	0.000	6.909	0.000
z	0.000	0.000	6.236

Polar
3z²-r²	12.471
x²-y²	-13.369
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	6.301	0.000	0.000
y	0.000	24.355	0.000
z	0.000	0.000	17.448

<r²> (average value of r²) Å²

<r²>	363.881
(<r²>)^1/2	19.076

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBE/6-311G*

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: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)