CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-61.328362
Energy at 298.15K	-61.336756
HF Energy	-61.328362
Nuclear repulsion energy	224.133344

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3176	3079	0.00
2	A_g	3150	3054	0.00
3	A_g	1595	1546	0.00
4	A_g	1480	1435	0.00
5	A_g	1382	1340	0.00
6	A_g	1171	1136	0.00
7	A_g	1030	999	0.00
8	A_g	758	735	0.00
9	A_g	509	494	0.00
10	A_u	989	959	0.00
11	A_u	862	836	0.00
12	A_u	634	615	0.00
13	A_u	191	185	0.00
14	B_1g	952	923	0.00
15	B_1g	743	720	0.00
16	B_1g	402	390	0.00
17	B_1u	3163	3066	95.26
18	B_1u	3145	3049	12.48
19	B_1u	1619	1570	4.03
20	B_1u	1404	1361	3.25
21	B_1u	1272	1233	7.99
22	B_1u	1135	1100	4.55
23	B_1u	793	768	0.20
24	B_1u	355	344	1.48
25	B_2g	1038	1006	0.00
26	B_2g	946	917	0.00
27	B_2g	821	796	0.00
28	B_2g	485	470	0.00
29	B_2u	3175	3078	79.19
30	B_2u	3146	3050	1.26
31	B_2u	1533	1486	8.50
32	B_2u	1375	1333	0.91
33	B_2u	1216	1178	0.82
34	B_2u	1154	1119	0.74
35	B_2u	1017	986	7.54
36	B_2u	623	604	3.52
37	B_3g	3161	3065	0.00
38	B_3g	3143	3046	0.00
39	B_3g	1650	1600	0.00
40	B_3g	1473	1428	0.00
41	B_3g	1255	1216	0.00
42	B_3g	1155	1120	0.00
43	B_3g	935	907	0.00
44	B_3g	509	493	0.00
45	B_3u	983	953	14.27
46	B_3u	817	792	134.00
47	B_3u	503	488	21.19
48	B_3u	180	175	2.17

Unscaled Zero Point Vibrational Energy (zpe) 32101.7 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 31119.4 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/CEP-121G*

A	B	C
0.10271	0.04054	0.02906

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.252	1.412
C2	2.449	0.714
C3	2.449	-0.714
C4	1.252	-1.412
C5	-1.252	-1.412
C6	-2.449	-0.714
C7	-2.449	0.714
C8	-1.252	1.412
C9	0.000	0.721
C10	0.000	-0.721
H11	1.250	2.502
H12	3.395	1.253
H13	3.395	-1.253
H14	1.250	-2.502
H15	-1.250	-2.502
H16	-3.395	-1.253
H17	-3.395	1.253
H18	-1.250	2.502

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3855	2.4392	2.8234	3.7739	4.2678	3.7662	2.5041	1.4302	2.4727	1.0902	2.1493	3.4194	3.9136	4.6451	5.3570	4.6502	2.7294
C2	1.3855		1.4274	2.4392	4.2678	5.1015	4.8978	3.7662	2.4489	2.8379	2.1528	1.0892	2.1822	3.4318	4.9013	6.1662	5.8691	4.1086
C3	2.4392	1.4274		1.3855	3.7662	4.8978	5.1015	4.2678	2.8379	2.4489	3.4318	2.1822	1.0892	2.1528	4.1086	5.8691	6.1662	4.9013
C4	2.8234	2.4392	1.3855		2.5041	3.7662	4.2678	3.7739	2.4727	1.4302	3.9136	3.4194	2.1493	1.0902	2.7294	4.6502	5.3570	4.6451
C5	3.7739	4.2678	3.7662	2.5041		1.3855	2.4392	2.8234	2.4727	1.4302	4.6451	5.3570	4.6502	2.7294	1.0902	2.1493	3.4194	3.9136
C6	4.2678	5.1015	4.8978	3.7662	1.3855		1.4274	2.4392	2.8379	2.4489	4.9013	6.1662	5.8691	4.1086	2.1528	1.0892	2.1822	3.4318
C7	3.7662	4.8978	5.1015	4.2678	2.4392	1.4274		1.3855	2.4489	2.8379	4.1086	5.8691	6.1662	4.9013	3.4318	2.1822	1.0892	2.1528
C8	2.5041	3.7662	4.2678	3.7739	2.8234	2.4392	1.3855		1.4302	2.4727	2.7294	4.6502	5.3570	4.6451	3.9136	3.4194	2.1493	1.0902
C9	1.4302	2.4489	2.8379	2.4727	2.4727	2.8379	2.4489	1.4302		1.4410	2.1763	3.4369	3.9271	3.4564	3.4564	3.9271	3.4369	2.1763
C10	2.4727	2.8379	2.4489	1.4302	1.4302	2.4489	2.8379	2.4727	1.4410		3.4564	3.9271	3.4369	2.1763	2.1763	3.4369	3.9271	3.4564
H11	1.0902	2.1528	3.4318	3.9136	4.6451	4.9013	4.1086	2.7294	2.1763	3.4564		2.4826	4.3242	5.0038	5.5937	5.9731	4.8106	2.5003
H12	2.1493	1.0892	2.1822	3.4194	5.3570	6.1662	5.8691	4.6502	3.4369	3.9271	2.4826		2.5051	4.3242	5.9731	7.2382	6.7909	4.8106
H13	3.4194	2.1822	1.0892	2.1493	4.6502	5.8691	6.1662	5.3570	3.9271	3.4369	4.3242	2.5051		2.4826	4.8106	6.7909	7.2382	5.9731
H14	3.9136	3.4318	2.1528	1.0902	2.7294	4.1086	4.9013	4.6451	3.4564	2.1763	5.0038	4.3242	2.4826		2.5003	4.8106	5.9731	5.5937
H15	4.6451	4.9013	4.1086	2.7294	1.0902	2.1528	3.4318	3.9136	3.4564	2.1763	5.5937	5.9731	4.8106	2.5003		2.4826	4.3242	5.0038
H16	5.3570	6.1662	5.8691	4.6502	2.1493	1.0892	2.1822	3.4194	3.9271	3.4369	5.9731	7.2382	6.7909	4.8106	2.4826		2.5051	4.3242
H17	4.6502	5.8691	6.1662	5.3570	3.4194	2.1822	1.0892	2.1493	3.4369	3.9271	4.8106	6.7909	7.2382	5.9731	4.3242	2.5051		2.4826
H18	2.7294	4.1086	4.9013	4.6451	3.9136	3.4318	2.1528	1.0902	2.1763	3.4564	2.5003	4.8106	5.9731	5.5937	5.0038	4.3242	2.4826

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.252	C1	C2	H12	120.095
C1	C9	C8	122.197	C1	C9	C10	118.901
C2	C1	C9	120.847	C2	C1	H11	120.352
C2	C3	C4	120.252	C2	C3	H13	119.653
C3	C2	H12	119.653	C3	C4	C10	120.847
C3	C4	H14	120.352	C4	C3	H13	120.095
C4	C10	C5	122.197	C4	C10	C9	118.901
C5	C6	C7	120.252	C5	C6	H16	120.095
C5	C10	C9	118.901	C6	C5	C10	120.847
C6	C5	H15	120.352	C6	C7	C8	120.252
C6	C7	H17	119.653	C7	C6	H16	119.653
C7	C8	C9	120.847	C7	C8	H18	120.352
C8	C7	H17	120.095	C8	C9	C10	118.901
C9	C1	H11	118.801	C9	C8	H18	118.801
C10	C4	H14	118.801	C10	C5	H15	118.801

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.402
2	C	-0.232
3	C	-0.232
4	C	-0.402
5	C	-0.402
6	C	-0.232
7	C	-0.232
8	C	-0.402
9	C	0.396
10	C	0.396
11	H	0.234
12	H	0.202
13	H	0.202
14	H	0.234
15	H	0.234
16	H	0.202
17	H	0.202
18	H	0.234

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	-64.041	0.000	0.000
y	0.000	-50.943	0.000
z	0.000	0.000	-51.156

Traceless
	x	y	z
x	-12.991	0.000	0.000
y	0.000	6.655	0.000
z	0.000	0.000	6.336

Polar
3z²-r²	12.673
x²-y²	-13.098
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	7.124	0.000	0.000
y	0.000	24.652	0.000
z	0.000	0.000	17.747

<r²> (average value of r²) Å²

<r²>	283.495
(<r²>)^1/2	16.837

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/CEP-121G*

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/CEP-121G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)