CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-385.744847
Energy at 298.15K	-385.753195
HF Energy	-385.744847
Nuclear repulsion energy	457.839650

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3081	0.00
2	A_g	3193	3055	0.00
3	A_g	1643	1572	0.00
4	A_g	1508	1443	0.00
5	A_g	1438	1376	0.00
6	A_g	1193	1141	0.00
7	A_g	1061	1015	0.00
8	A_g	781	747	0.00
9	A_g	520	498	0.00
10	A_u	987	945	0.00
11	A_u	851	815	0.00
12	A_u	634	606	0.00
13	A_u	188	180	0.00
14	B_1g	949	908	0.00
15	B_1g	731	700	0.00
16	B_1g	395	377	0.00
17	B_1u	3207	3068	61.79
18	B_1u	3188	3050	8.50
19	B_1u	1668	1595	4.95
20	B_1u	1428	1366	4.18
21	B_1u	1297	1241	8.27
22	B_1u	1157	1107	4.21
23	B_1u	807	772	0.24
24	B_1u	361	346	1.23
25	B_2g	996	953	0.00
26	B_2g	899	860	0.00
27	B_2g	783	749	0.00
28	B_2g	478	457	0.00
29	B_2u	3219	3080	52.49
30	B_2u	3191	3053	0.80
31	B_2u	1574	1506	8.10
32	B_2u	1424	1362	1.50
33	B_2u	1251	1196	1.60
34	B_2u	1185	1134	0.77
35	B_2u	1051	1006	5.69
36	B_2u	631	604	3.56
37	B_3g	3206	3067	0.00
38	B_3g	3187	3049	0.00
39	B_3g	1701	1627	0.00
40	B_3g	1508	1442	0.00
41	B_3g	1275	1220	0.00
42	B_3g	1182	1131	0.00
43	B_3g	946	905	0.00
44	B_3g	516	493	0.00
45	B_3u	967	925	4.10
46	B_3u	803	768	105.77
47	B_3u	489	468	15.33
48	B_3u	175	167	1.94

Unscaled Zero Point Vibrational Energy (zpe) 32519.2 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 31111.1 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 B3PW91/6-31G*

A	B	C
0.10428	0.04116	0.02951

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

Geometric Data calculated at B3PW91/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.401
C2	2.430	0.707
C3	2.430	-0.707
C4	1.242	-1.401
C5	-1.242	-1.401
C6	-2.430	-0.707
C7	-2.430	0.707
C8	-1.242	1.401
C9	0.000	0.715
C10	0.000	-0.715
H11	1.239	2.489
H12	3.375	1.244
H13	3.375	-1.244
H14	1.239	-2.489
H15	-1.239	-2.489
H16	-3.375	-1.244
H17	-3.375	1.244
H18	-1.239	2.489

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3749	2.4193	2.8011	3.7443	4.2340	3.7369	2.4847	1.4188	2.4536	1.0880	2.1381	3.3975	3.8891	4.6136	5.3211	4.6198	2.7099
C2	1.3749		1.4146	2.4193	4.2340	5.0611	4.8594	3.7369	2.4297	2.8155	2.1423	1.0871	2.1685	3.4103	4.8658	6.1238	5.8293	4.0787
C3	2.4193	1.4146		1.3749	3.7369	4.8594	5.0611	4.2340	2.8155	2.4297	3.4103	2.1685	1.0871	2.1423	4.0787	5.8293	6.1238	4.8658
C4	2.8011	2.4193	1.3749		2.4847	3.7369	4.2340	3.7443	2.4536	1.4188	3.8891	3.3975	2.1381	1.0880	2.7099	4.6198	5.3211	4.6136
C5	3.7443	4.2340	3.7369	2.4847		1.3749	2.4193	2.8011	2.4536	1.4188	4.6136	5.3211	4.6198	2.7099	1.0880	2.1381	3.3975	3.8891
C6	4.2340	5.0611	4.8594	3.7369	1.3749		1.4146	2.4193	2.8155	2.4297	4.8658	6.1238	5.8293	4.0787	2.1423	1.0871	2.1685	3.4103
C7	3.7369	4.8594	5.0611	4.2340	2.4193	1.4146		1.3749	2.4297	2.8155	4.0787	5.8293	6.1238	4.8658	3.4103	2.1685	1.0871	2.1423
C8	2.4847	3.7369	4.2340	3.7443	2.8011	2.4193	1.3749		1.4188	2.4536	2.7099	4.6198	5.3211	4.6136	3.8891	3.3975	2.1381	1.0880
C9	1.4188	2.4297	2.8155	2.4536	2.4536	2.8155	2.4297	1.4188		1.4306	2.1635	3.4160	3.9025	3.4353	3.4353	3.9025	3.4160	2.1635
C10	2.4536	2.8155	2.4297	1.4188	1.4188	2.4297	2.8155	2.4536	1.4306		3.4353	3.9025	3.4160	2.1635	2.1635	3.4160	3.9025	3.4353
H11	1.0880	2.1423	3.4103	3.8891	4.6136	4.8658	4.0787	2.7099	2.1635	3.4353		2.4714	4.3005	4.9772	5.5603	5.9352	4.7791	2.4790
H12	2.1381	1.0871	2.1685	3.3975	5.3211	6.1238	5.8293	4.6198	3.4160	3.9025	2.4714		2.4888	4.3005	5.9352	7.1938	6.7496	4.7791
H13	3.3975	2.1685	1.0871	2.1381	4.6198	5.8293	6.1238	5.3211	3.9025	3.4160	4.3005	2.4888		2.4714	4.7791	6.7496	7.1938	5.9352
H14	3.8891	3.4103	2.1423	1.0880	2.7099	4.0787	4.8658	4.6136	3.4353	2.1635	4.9772	4.3005	2.4714		2.4790	4.7791	5.9352	5.5603
H15	4.6136	4.8658	4.0787	2.7099	1.0880	2.1423	3.4103	3.8891	3.4353	2.1635	5.5603	5.9352	4.7791	2.4790		2.4714	4.3005	4.9772
H16	5.3211	6.1238	5.8293	4.6198	2.1381	1.0871	2.1685	3.3975	3.9025	3.4160	5.9352	7.1938	6.7496	4.7791	2.4714		2.4888	4.3005
H17	4.6198	5.8293	6.1238	5.3211	3.3975	2.1685	1.0871	2.1381	3.4160	3.9025	4.7791	6.7496	7.1938	5.9352	4.3005	2.4888		2.4714
H18	2.7099	4.0787	4.8658	4.6136	3.8891	3.4103	2.1423	1.0880	2.1635	3.4353	2.4790	4.7791	5.9352	5.5603	4.9772	4.3005	2.4714

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.280	C1	C2	H12	120.111
C1	C9	C8	122.241	C1	C9	C10	118.880
C2	C1	C9	120.840	C2	C1	H11	120.432
C2	C3	C4	120.280	C2	C3	H13	119.609
C3	C2	H12	119.609	C3	C4	C10	120.840
C3	C4	H14	120.432	C4	C3	H13	120.111
C4	C10	C5	122.241	C4	C10	C9	118.880
C5	C6	C7	120.280	C5	C6	H16	120.111
C5	C10	C9	118.880	C6	C5	C10	120.840
C6	C5	H15	120.432	C6	C7	C8	120.280
C6	C7	H17	119.609	C7	C6	H16	119.609
C7	C8	C9	120.840	C7	C8	H18	120.432
C8	C7	H17	120.111	C8	C9	C10	118.880
C9	C1	H11	118.728	C9	C8	H18	118.728
C10	C4	H14	118.728	C10	C5	H15	118.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.170
3	C	-0.170
4	C	-0.211
5	C	-0.211
6	C	-0.170
7	C	-0.170
8	C	-0.211
9	C	0.110
10	C	0.110
11	H	0.163
12	H	0.163
13	H	0.163
14	H	0.163
15	H	0.163
16	H	0.163
17	H	0.163
18	H	0.163

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	-62.392	0.000	0.000
y	0.000	-49.738	0.000
z	0.000	0.000	-50.112

Traceless
	x	y	z
x	-12.467	0.000	0.000
y	0.000	6.514	0.000
z	0.000	0.000	5.953

Polar
3z²-r²	11.906
x²-y²	-12.655
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	4.883	0.000	0.000
y	0.000	22.690	0.000
z	0.000	0.000	16.313

<r²> (average value of r²) Å²

<r²>	360.395
(<r²>)^1/2	18.984

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3PW91/6-31G*

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: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)