CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-385.970746
Energy at 298.15K	-385.979119
HF Energy	-385.970746
Nuclear repulsion energy	457.890363

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3081	0.00
2	A_g	3163	3057	0.00
3	A_g	1618	1563	0.00
4	A_g	1499	1448	0.00
5	A_g	1399	1352	0.00
6	A_g	1191	1151	0.00
7	A_g	1049	1013	0.00
8	A_g	774	748	0.00
9	A_g	520	503	0.00
10	A_u	976	943	0.00
11	A_u	842	814	0.00
12	A_u	634	613	0.00
13	A_u	187	180	0.00
14	B_1g	940	908	0.00
15	B_1g	723	699	0.00
16	B_1g	396	382	0.00
17	B_1u	3175	3068	85.45
18	B_1u	3157	3051	6.91
19	B_1u	1647	1591	5.22
20	B_1u	1424	1376	4.82
21	B_1u	1292	1249	7.48
22	B_1u	1154	1115	4.72
23	B_1u	810	783	0.20
24	B_1u	366	354	1.40
25	B_2g	985	952	0.00
26	B_2g	891	861	0.00
27	B_2g	784	757	0.00
28	B_2g	479	463	0.00
29	B_2u	3187	3080	67.91
30	B_2u	3159	3053	1.90
31	B_2u	1555	1502	9.18
32	B_2u	1396	1349	1.66
33	B_2u	1235	1193	1.07
34	B_2u	1173	1133	0.92
35	B_2u	1037	1002	6.97
36	B_2u	637	616	3.41
37	B_3g	3174	3067	0.00
38	B_3g	3155	3049	0.00
39	B_3g	1676	1619	0.00
40	B_3g	1497	1447	0.00
41	B_3g	1275	1232	0.00
42	B_3g	1175	1135	0.00
43	B_3g	953	921	0.00
44	B_3g	519	502	0.00
45	B_3u	955	923	3.07
46	B_3u	794	767	124.17
47	B_3u	488	471	22.31
48	B_3u	173	167	2.79

Unscaled Zero Point Vibrational Energy (zpe) 32238.0 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 31151.5 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/6-311G*

A	B	C
0.10433	0.04115	0.02951

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.400
C2	2.430	0.707
C3	2.430	-0.707
C4	1.244	-1.400
C5	-1.244	-1.400
C6	-2.430	-0.707
C7	-2.430	0.707
C8	-1.244	1.400
C9	0.000	0.716
C10	0.000	-0.716
H11	1.243	2.487
H12	3.374	1.243
H13	3.374	-1.243
H14	1.243	-2.487
H15	-1.243	-2.487
H16	-3.374	-1.243
H17	-3.374	1.243
H18	-1.243	2.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3735	2.4184	2.8005	3.7455	4.2350	3.7380	2.4873	1.4196	2.4544	1.0863	2.1357	3.3948	3.8868	4.6142	5.3204	4.6198	2.7137
C2	1.3735		1.4149	2.4184	4.2350	5.0611	4.8593	3.7380	2.4297	2.8158	2.1384	1.0854	2.1671	3.4072	4.8673	6.1222	5.8278	4.0810
C3	2.4184	1.4149		1.3735	3.7380	4.8593	5.0611	4.2350	2.8158	2.4297	3.4072	2.1671	1.0854	2.1384	4.0810	5.8278	6.1222	4.8673
C4	2.8005	2.4184	1.3735		2.4873	3.7380	4.2350	3.7455	2.4544	1.4196	3.8868	3.3948	2.1357	1.0863	2.7137	4.6198	5.3204	4.6142
C5	3.7455	4.2350	3.7380	2.4873		1.3735	2.4184	2.8005	2.4544	1.4196	4.6142	5.3204	4.6198	2.7137	1.0863	2.1357	3.3948	3.8868
C6	4.2350	5.0611	4.8593	3.7380	1.3735		1.4149	2.4184	2.8158	2.4297	4.8673	6.1222	5.8278	4.0810	2.1384	1.0854	2.1671	3.4072
C7	3.7380	4.8593	5.0611	4.2350	2.4184	1.4149		1.3735	2.4297	2.8158	4.0810	5.8278	6.1222	4.8673	3.4072	2.1671	1.0854	2.1384
C8	2.4873	3.7380	4.2350	3.7455	2.8005	2.4184	1.3735		1.4196	2.4544	2.7137	4.6198	5.3204	4.6142	3.8868	3.3948	2.1357	1.0863
C9	1.4196	2.4297	2.8158	2.4544	2.4544	2.8158	2.4297	1.4196		1.4314	2.1636	3.4145	3.9011	3.4351	3.4351	3.9011	3.4145	2.1636
C10	2.4544	2.8158	2.4297	1.4196	1.4196	2.4297	2.8158	2.4544	1.4314		3.4351	3.9011	3.4145	2.1636	2.1636	3.4145	3.9011	3.4351
H11	1.0863	2.1384	3.4072	3.8868	4.6142	4.8673	4.0810	2.7137	2.1636	3.4351		2.4666	4.2954	4.9731	5.5599	5.9351	4.7811	2.4863
H12	2.1357	1.0854	2.1671	3.3948	5.3204	6.1222	5.8278	4.6198	3.4145	3.9011	2.4666		2.4866	4.2954	5.9351	7.1906	6.7470	4.7811
H13	3.3948	2.1671	1.0854	2.1357	4.6198	5.8278	6.1222	5.3204	3.9011	3.4145	4.2954	2.4866		2.4666	4.7811	6.7470	7.1906	5.9351
H14	3.8868	3.4072	2.1384	1.0863	2.7137	4.0810	4.8673	4.6142	3.4351	2.1636	4.9731	4.2954	2.4666		2.4863	4.7811	5.9351	5.5599
H15	4.6142	4.8673	4.0810	2.7137	1.0863	2.1384	3.4072	3.8868	3.4351	2.1636	5.5599	5.9351	4.7811	2.4863		2.4666	4.2954	4.9731
H16	5.3204	6.1222	5.8278	4.6198	2.1357	1.0854	2.1671	3.3948	3.9011	3.4145	5.9351	7.1906	6.7470	4.7811	2.4666		2.4866	4.2954
H17	4.6198	5.8278	6.1222	5.3204	3.3948	2.1671	1.0854	2.1357	3.4145	3.9011	4.7811	6.7470	7.1906	5.9351	4.2954	2.4866		2.4666
H18	2.7137	4.0810	4.8673	4.6142	3.8868	3.4072	2.1384	1.0863	2.1636	3.4351	2.4863	4.7811	5.9351	5.5599	4.9731	4.2954	2.4666

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	120.123
C1	C9	C8	122.342	C1	C9	C10	118.829
C2	C1	C9	120.880	C2	C1	H11	120.316
C2	C3	C4	120.291	C2	C3	H13	119.586
C3	C2	H12	119.586	C3	C4	C10	120.880
C3	C4	H14	120.316	C4	C3	H13	120.123
C4	C10	C5	122.342	C4	C10	C9	118.829
C5	C6	C7	120.291	C5	C6	H16	120.123
C5	C10	C9	118.829	C6	C5	C10	120.880
C6	C5	H15	120.316	C6	C7	C8	120.291
C6	C7	H17	119.586	C7	C6	H16	119.586
C7	C8	C9	120.880	C7	C8	H18	120.316
C8	C7	H17	120.123	C8	C9	C10	118.829
C9	C1	H11	118.804	C9	C8	H18	118.804
C10	C4	H14	118.804	C10	C5	H15	118.804

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.198
3	C	-0.198
4	C	-0.206
5	C	-0.206
6	C	-0.198
7	C	-0.198
8	C	-0.206
9	C	0.039
10	C	0.039
11	H	0.192
12	H	0.192
13	H	0.192
14	H	0.192
15	H	0.192
16	H	0.192
17	H	0.192
18	H	0.192

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	-64.153	0.000	0.000
y	0.000	-51.077	0.000
z	0.000	0.000	-51.422

Traceless
	x	y	z
x	-12.903	0.000	0.000
y	0.000	6.710	0.000
z	0.000	0.000	6.193

Polar
3z²-r²	12.386
x²-y²	-13.076
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	6.223	0.000	0.000
y	0.000	23.574	0.000
z	0.000	0.000	16.950

<r²> (average value of r²) Å²

<r²>	361.322
(<r²>)^1/2	19.008

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)