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	-61.232361
Energy at 298.15K	-61.240929
HF Energy	-61.232361
Nuclear repulsion energy	223.040887

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	3177	3096	0.00
2	A_g	3143	3063	0.00
3	A_g	1600	1559	0.00
4	A_g	1484	1446	0.00
5	A_g	1409	1373	0.00
6	A_g	1190	1159	0.00
7	A_g	1034	1008	0.00
8	A_g	756	736	0.00
9	A_g	514	501	0.00
10	A_u	1015	989	0.00
11	A_u	882	860	0.00
12	A_u	637	621	0.00
13	A_u	192	188	0.00
14	B_1g	982	957	0.00
15	B_1g	760	741	0.00
16	B_1g	406	396	0.00
17	B_1u	3159	3078	111.41
18	B_1u	3136	3056	10.11
19	B_1u	1619	1577	4.27
20	B_1u	1415	1379	3.86
21	B_1u	1288	1256	9.45
22	B_1u	1144	1115	5.58
23	B_1u	800	780	0.06
24	B_1u	360	351	1.48
25	B_2g	1043	1017	0.00
26	B_2g	953	929	0.00
27	B_2g	818	797	0.00
28	B_2g	490	477	0.00
29	B_2u	3175	3094	93.26
30	B_2u	3140	3059	2.38
31	B_2u	1538	1499	11.09
32	B_2u	1390	1354	1.21
33	B_2u	1229	1198	1.98
34	B_2u	1184	1154	1.15
35	B_2u	1019	993	7.98
36	B_2u	633	617	3.35
37	B_3g	3157	3077	0.00
38	B_3g	3135	3055	0.00
39	B_3g	1658	1616	0.00
40	B_3g	1478	1440	0.00
41	B_3g	1271	1239	0.00
42	B_3g	1169	1139	0.00
43	B_3g	945	921	0.00
44	B_3g	515	502	0.00
45	B_3u	1019	993	17.76
46	B_3u	835	814	149.09
47	B_3u	508	495	22.85
48	B_3u	184	180	2.33

Unscaled Zero Point Vibrational Energy (zpe) 32292.6 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 31469.1 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 B3LYP/CEP-121G

A	B	C
0.10165	0.04009	0.02875

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	1.259	1.420
C2	2.463	0.718
C3	2.463	-0.718
C4	1.259	-1.420
C5	-1.259	-1.420
C6	-2.463	-0.718
C7	-2.463	0.718
C8	-1.259	1.420
C9	0.000	0.725
C10	0.000	-0.725
H11	1.256	2.509
H12	3.409	1.255
H13	3.409	-1.255
H14	1.256	-2.509
H15	-1.256	-2.509
H16	-3.409	-1.255
H17	-3.409	1.255
H18	-1.256	2.509

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3945	2.4536	2.8401	3.7951	4.2921	3.7877	2.5173	1.4379	2.4869	1.0892	2.1569	3.4325	3.9293	4.6650	5.3802	4.6708	2.7403
C2	1.3945		1.4351	2.4536	4.2921	5.1314	4.9266	3.7877	2.4633	2.8545	2.1606	1.0881	2.1878	3.4453	4.9239	6.1951	5.8971	4.1283
C3	2.4536	1.4351		1.3945	3.7877	4.9266	5.1314	4.2921	2.8545	2.4633	3.4453	2.1878	1.0881	2.1606	4.1283	5.8971	6.1951	4.9239
C4	2.8401	2.4536	1.3945		2.5173	3.7877	4.2921	3.7951	2.4869	1.4379	3.9293	3.4325	2.1569	1.0892	2.7403	4.6708	5.3802	4.6650
C5	3.7951	4.2921	3.7877	2.5173		1.3945	2.4536	2.8401	2.4869	1.4379	4.6650	5.3802	4.6708	2.7403	1.0892	2.1569	3.4325	3.9293
C6	4.2921	5.1314	4.9266	3.7877	1.3945		1.4351	2.4536	2.8545	2.4633	4.9239	6.1951	5.8971	4.1283	2.1606	1.0881	2.1878	3.4453
C7	3.7877	4.9266	5.1314	4.2921	2.4536	1.4351		1.3945	2.4633	2.8545	4.1283	5.8971	6.1951	4.9239	3.4453	2.1878	1.0881	2.1606
C8	2.5173	3.7877	4.2921	3.7951	2.8401	2.4536	1.3945		1.4379	2.4869	2.7403	4.6708	5.3802	4.6650	3.9293	3.4325	2.1569	1.0892
C9	1.4379	2.4633	2.8545	2.4869	2.4869	2.8545	2.4633	1.4379		1.4496	2.1821	3.4503	3.9425	3.4694	3.4694	3.9425	3.4503	2.1821
C10	2.4869	2.8545	2.4633	1.4379	1.4379	2.4633	2.8545	2.4869	1.4496		3.4694	3.9425	3.4503	2.1821	2.1821	3.4503	3.9425	3.4694
H11	1.0892	2.1606	3.4453	3.9293	4.6650	4.9239	4.1283	2.7403	2.1821	3.4694		2.4919	4.3368	5.0185	5.6120	5.9946	4.8308	2.5118
H12	2.1569	1.0881	2.1878	3.4325	5.3802	6.1951	5.8971	4.6708	3.4503	3.9425	2.4919		2.5104	4.3368	5.9946	7.2660	6.8185	4.8308
H13	3.4325	2.1878	1.0881	2.1569	4.6708	5.8971	6.1951	5.3802	3.9425	3.4503	4.3368	2.5104		2.4919	4.8308	6.8185	7.2660	5.9946
H14	3.9293	3.4453	2.1606	1.0892	2.7403	4.1283	4.9239	4.6650	3.4694	2.1821	5.0185	4.3368	2.4919		2.5118	4.8308	5.9946	5.6120
H15	4.6650	4.9239	4.1283	2.7403	1.0892	2.1606	3.4453	3.9293	3.4694	2.1821	5.6120	5.9946	4.8308	2.5118		2.4919	4.3368	5.0185
H16	5.3802	6.1951	5.8971	4.6708	2.1569	1.0881	2.1878	3.4325	3.9425	3.4503	5.9946	7.2660	6.8185	4.8308	2.4919		2.5104	4.3368
H17	4.6708	5.8971	6.1951	5.3802	3.4325	2.1878	1.0881	2.1569	3.4503	3.9425	4.8308	6.8185	7.2660	5.9946	4.3368	2.5104		2.4919
H18	2.7403	4.1283	4.9239	4.6650	3.9293	3.4453	2.1606	1.0892	2.1821	3.4694	2.5118	4.8308	5.9946	5.6120	5.0185	4.3368	2.4919

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.249	C1	C2	H12	120.136
C1	C9	C8	122.172	C1	C9	C10	118.914
C2	C1	C9	120.837	C2	C1	H11	120.394
C2	C3	C4	120.249	C2	C3	H13	119.615
C3	C2	H12	119.615	C3	C4	C10	120.837
C3	C4	H14	120.394	C4	C3	H13	120.136
C4	C10	C5	122.172	C4	C10	C9	118.914
C5	C6	C7	120.249	C5	C6	H16	120.136
C5	C10	C9	118.914	C6	C5	C10	120.837
C6	C5	H15	120.394	C6	C7	C8	120.249
C6	C7	H17	119.615	C7	C6	H16	119.615
C7	C8	C9	120.837	C7	C8	H18	120.394
C8	C7	H17	120.136	C8	C9	C10	118.914
C9	C1	H11	118.769	C9	C8	H18	118.769
C10	C4	H14	118.769	C10	C5	H15	118.769

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.312
2	C	-0.171
3	C	-0.171
4	C	-0.312
5	C	-0.312
6	C	-0.171
7	C	-0.171
8	C	-0.312
9	C	0.313
10	C	0.313
11	H	0.182
12	H	0.144
13	H	0.144
14	H	0.182
15	H	0.182
16	H	0.144
17	H	0.144
18	H	0.182

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	-64.539	0.000	0.000
y	0.000	-51.566	0.000
z	0.000	0.000	-51.670

Traceless
	x	y	z
x	-12.921	0.000	0.000
y	0.000	6.539	0.000
z	0.000	0.000	6.383

Polar
3z²-r²	12.766
x²-y²	-12.973
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	6.775	0.000	0.000
y	0.000	24.427	0.000
z	0.000	0.000	17.618

<r²> (average value of r²) Å²

<r²>	286.357
(<r²>)^1/2	16.922

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)