CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-385.807681
Energy at 298.15K	-385.816238
HF Energy	-385.807681
Nuclear repulsion energy	456.225681

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3223	3100	0.00
2	A_g	3192	3071	0.00
3	A_g	1631	1569	0.00
4	A_g	1520	1463	0.00
5	A_g	1431	1376	0.00
6	A_g	1218	1172	0.00
7	A_g	1062	1021	0.00
8	A_g	782	752	0.00
9	A_g	531	511	0.00
10	A_u	1021	982	0.00
11	A_u	873	840	0.00
12	A_u	649	624	0.00
13	A_u	193	185	0.00
14	B_1g	977	940	0.00
15	B_1g	748	720	0.00
16	B_1g	403	388	0.00
17	B_1u	3207	3085	75.57
18	B_1u	3186	3065	8.16
19	B_1u	1660	1597	5.85
20	B_1u	1453	1397	3.36
21	B_1u	1320	1270	8.21
22	B_1u	1175	1131	3.65
23	B_1u	826	795	0.19
24	B_1u	373	359	1.26
25	B_2g	1030	991	0.00
26	B_2g	922	887	0.00
27	B_2g	800	770	0.00
28	B_2g	490	472	0.00
29	B_2u	3221	3099	67.55
30	B_2u	3189	3068	1.26
31	B_2u	1571	1512	9.26
32	B_2u	1419	1365	1.48
33	B_2u	1259	1212	1.61
34	B_2u	1216	1170	1.15
35	B_2u	1051	1011	4.70
36	B_2u	654	629	3.15
37	B_3g	3205	3083	0.00
38	B_3g	3185	3064	0.00
39	B_3g	1690	1626	0.00
40	B_3g	1520	1462	0.00
41	B_3g	1303	1254	0.00
42	B_3g	1200	1155	0.00
43	B_3g	973	936	0.00
44	B_3g	531	511	0.00
45	B_3u	998	960	5.30
46	B_3u	821	790	119.06
47	B_3u	500	481	16.71
48	B_3u	180	173	1.99

Unscaled Zero Point Vibrational Energy (zpe) 32790.3 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 31544.3 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/6-31G

A	B	C
0.10353	0.04084	0.02929

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.248	1.406
C2	2.439	0.710
C3	2.439	-0.710
C4	1.248	-1.406
C5	-1.248	-1.406
C6	-2.439	-0.710
C7	-2.439	0.710
C8	-1.248	1.406
C9	0.000	0.719
C10	0.000	-0.719
H11	1.245	2.493
H12	3.384	1.245
H13	3.384	-1.245
H14	1.245	-2.493
H15	-1.245	-2.493
H16	-3.384	-1.245
H17	-3.384	1.245
H18	-1.245	2.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3803	2.4289	2.8126	3.7599	4.2513	3.7522	2.4952	1.4245	2.4643	1.0865	2.1424	3.4048	3.8991	4.6275	5.3367	4.6343	2.7187
C2	1.3803		1.4201	2.4289	4.2513	5.0814	4.8789	3.7522	2.4395	2.8271	2.1461	1.0854	2.1712	3.4185	4.8816	6.1427	5.8479	4.0927
C3	2.4289	1.4201		1.3803	3.7522	4.8789	5.0814	4.2513	2.8271	2.4395	3.4185	2.1712	1.0854	2.1461	4.0927	5.8479	6.1427	4.8816
C4	2.8126	2.4289	1.3803		2.4952	3.7522	4.2513	3.7599	2.4643	1.4245	3.8991	3.4048	2.1424	1.0865	2.7187	4.6343	5.3367	4.6275
C5	3.7599	4.2513	3.7522	2.4952		1.3803	2.4289	2.8126	2.4643	1.4245	4.6275	5.3367	4.6343	2.7187	1.0865	2.1424	3.4048	3.8991
C6	4.2513	5.0814	4.8789	3.7522	1.3803		1.4201	2.4289	2.8271	2.4395	4.8816	6.1427	5.8479	4.0927	2.1461	1.0854	2.1712	3.4185
C7	3.7522	4.8789	5.0814	4.2513	2.4289	1.4201		1.3803	2.4395	2.8271	4.0927	5.8479	6.1427	4.8816	3.4185	2.1712	1.0854	2.1461
C8	2.4952	3.7522	4.2513	3.7599	2.8126	2.4289	1.3803		1.4245	2.4643	2.7187	4.6343	5.3367	4.6275	3.8991	3.4048	2.1424	1.0865
C9	1.4245	2.4395	2.8271	2.4643	2.4643	2.8271	2.4395	1.4245		1.4378	2.1670	3.4245	3.9125	3.4444	3.4444	3.9125	3.4245	2.1670
C10	2.4643	2.8271	2.4395	1.4245	1.4245	2.4395	2.8271	2.4643	1.4378		3.4444	3.9125	3.4245	2.1670	2.1670	3.4245	3.9125	3.4444
H11	1.0865	2.1461	3.4185	3.8991	4.6275	4.8816	4.0927	2.7187	2.1670	3.4444		2.4767	4.3067	4.9856	5.5724	5.9492	4.7937	2.4891
H12	2.1424	1.0854	2.1712	3.4048	5.3367	6.1427	5.8479	4.6343	3.4245	3.9125	2.4767		2.4899	4.3067	5.9492	7.2113	6.7678	4.7937
H13	3.4048	2.1712	1.0854	2.1424	4.6343	5.8479	6.1427	5.3367	3.9125	3.4245	4.3067	2.4899		2.4767	4.7937	6.7678	7.2113	5.9492
H14	3.8991	3.4185	2.1461	1.0865	2.7187	4.0927	4.8816	4.6275	3.4444	2.1670	4.9856	4.3067	2.4767		2.4891	4.7937	5.9492	5.5724
H15	4.6275	4.8816	4.0927	2.7187	1.0865	2.1461	3.4185	3.8991	3.4444	2.1670	5.5724	5.9492	4.7937	2.4891		2.4767	4.3067	4.9856
H16	5.3367	6.1427	5.8479	4.6343	2.1424	1.0854	2.1712	3.4048	3.9125	3.4245	5.9492	7.2113	6.7678	4.7937	2.4767		2.4899	4.3067
H17	4.6343	5.8479	6.1427	5.3367	3.4048	2.1712	1.0854	2.1424	3.4245	3.9125	4.7937	6.7678	7.2113	5.9492	4.3067	2.4899		2.4767
H18	2.7187	4.0927	4.8816	4.6275	3.8991	3.4185	2.1461	1.0865	2.1670	3.4444	2.4891	4.7937	5.9492	5.5724	4.9856	4.3067	2.4767

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.292	C1	C2	H12	120.183
C1	C9	C8	122.290	C1	C9	C10	118.855
C2	C1	C9	120.853	C2	C1	H11	120.453
C2	C3	C4	120.292	C2	C3	H13	119.524
C3	C2	H12	119.524	C3	C4	C10	120.853
C3	C4	H14	120.453	C4	C3	H13	120.183
C4	C10	C5	122.290	C4	C10	C9	118.855
C5	C6	C7	120.292	C5	C6	H16	120.183
C5	C10	C9	118.855	C6	C5	C10	120.853
C6	C5	H15	120.453	C6	C7	C8	120.292
C6	C7	H17	119.524	C7	C6	H16	119.524
C7	C8	C9	120.853	C7	C8	H18	120.453
C8	C7	H17	120.183	C8	C9	C10	118.855
C9	C1	H11	118.694	C9	C8	H18	118.694
C10	C4	H14	118.694	C10	C5	H15	118.694

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.130
3	C	-0.130
4	C	-0.154
5	C	-0.154
6	C	-0.130
7	C	-0.130
8	C	-0.154
9	C	0.064
10	C	0.064
11	H	0.128
12	H	0.125
13	H	0.125
14	H	0.128
15	H	0.128
16	H	0.125
17	H	0.125
18	H	0.128

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	-62.741	0.000	0.000
y	0.000	-51.004	0.000
z	0.000	0.000	-51.274

Traceless
	x	y	z
x	-11.602	0.000	0.000
y	0.000	6.003	0.000
z	0.000	0.000	5.599

Polar
3z²-r²	11.198
x²-y²	-11.737
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	4.363	0.000	0.000
y	0.000	22.522	0.000
z	0.000	0.000	16.217

<r²> (average value of r²) Å²

<r²>	363.355
(<r²>)^1/2	19.062

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)