CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-383.249990
Energy at 298.15K	-383.259084
HF Energy	-383.249990
Nuclear repulsion energy	458.164969

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 HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3417	3075	0.00
2	A_g	3383	3044	0.00
3	A_g	1773	1596	0.00
4	A_g	1620	1457	0.00
5	A_g	1525	1372	0.00
6	A_g	1306	1175	0.00
7	A_g	1117	1005	0.00
8	A_g	826	743	0.00
9	A_g	556	501	0.00
10	A_u	1146	1031	0.00
11	A_u	970	873	0.00
12	A_u	704	634	0.00
13	A_u	208	187	0.00
14	B_1g	1112	1000	0.00
15	B_1g	832	749	0.00
16	B_1g	440	396	0.00
17	B_1u	3399	3059	98.84
18	B_1u	3376	3038	5.62
19	B_1u	1786	1607	5.62
20	B_1u	1546	1391	5.14
21	B_1u	1407	1266	9.79
22	B_1u	1251	1126	8.82
23	B_1u	871	784	0.57
24	B_1u	395	355	1.98
25	B_2g	1153	1038	0.00
26	B_2g	1030	927	0.00
27	B_2g	886	797	0.00
28	B_2g	534	481	0.00
29	B_2u	3415	3073	86.57
30	B_2u	3379	3041	3.01
31	B_2u	1676	1508	16.27
32	B_2u	1484	1336	2.83
33	B_2u	1325	1192	0.19
34	B_2u	1238	1114	4.58
35	B_2u	1087	978	7.13
36	B_2u	688	619	3.79
37	B_3g	3397	3057	0.00
38	B_3g	3374	3036	0.00
39	B_3g	1836	1652	0.00
40	B_3g	1615	1453	0.00
41	B_3g	1392	1252	0.00
42	B_3g	1280	1152	0.00
43	B_3g	1037	933	0.00
44	B_3g	564	508	0.00
45	B_3u	1135	1022	6.65
46	B_3u	914	822	204.24
47	B_3u	545	490	38.92
48	B_3u	194	175	3.90

Unscaled Zero Point Vibrational Energy (zpe) 35069.5 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 31559.0 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 HF/LANL2DZ

A	B	C
0.10443	0.04112	0.02950

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

Geometric Data calculated at HF/LANL2DZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.401
C2	2.430	0.712
C3	2.430	-0.712
C4	1.247	-1.401
C5	-1.247	-1.401
C6	-2.430	-0.712
C7	-2.430	0.712
C8	-1.247	1.401
C9	0.000	0.709
C10	0.000	-0.709
H11	1.244	2.474
H12	3.364	1.240
H13	3.364	-1.240
H14	1.244	-2.474
H15	-1.244	-2.474
H16	-3.364	-1.240
H17	-3.364	1.240
H18	-1.244	2.474

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3696	2.4218	2.8015	3.7503	4.2408	3.7410	2.4933	1.4259	2.4502	1.0733	2.1233	3.3845	3.8748	4.6061	5.3131	4.6133	2.7119
C2	1.3696		1.4239	2.4218	4.2408	5.0652	4.8609	3.7410	2.4304	2.8152	2.1243	1.0723	2.1635	3.3998	4.8633	6.1142	5.8183	4.0750
C3	2.4218	1.4239		1.3696	3.7410	4.8609	5.0652	4.2408	2.8152	2.4304	3.3998	2.1635	1.0723	2.1243	4.0750	5.8183	6.1142	4.8633
C4	2.8015	2.4218	1.3696		2.4933	3.7410	4.2408	3.7503	2.4502	1.4259	3.8748	3.3845	2.1233	1.0733	2.7119	4.6133	5.3131	4.6061
C5	3.7503	4.2408	3.7410	2.4933		1.3696	2.4218	2.8015	2.4502	1.4259	4.6061	5.3131	4.6133	2.7119	1.0733	2.1233	3.3845	3.8748
C6	4.2408	5.0652	4.8609	3.7410	1.3696		1.4239	2.4218	2.8152	2.4304	4.8633	6.1142	5.8183	4.0750	2.1243	1.0723	2.1635	3.3998
C7	3.7410	4.8609	5.0652	4.2408	2.4218	1.4239		1.3696	2.4304	2.8152	4.0750	5.8183	6.1142	4.8633	3.3998	2.1635	1.0723	2.1243
C8	2.4933	3.7410	4.2408	3.7503	2.8015	2.4218	1.3696		1.4259	2.4502	2.7119	4.6133	5.3131	4.6061	3.8748	3.3845	2.1233	1.0733
C9	1.4259	2.4304	2.8152	2.4502	2.4502	2.8152	2.4304	1.4259		1.4173	2.1596	3.4055	3.8874	3.4171	3.4171	3.8874	3.4055	2.1596
C10	2.4502	2.8152	2.4304	1.4259	1.4259	2.4304	2.8152	2.4502	1.4173		3.4171	3.8874	3.4055	2.1596	2.1596	3.4055	3.8874	3.4171
H11	1.0733	2.1243	3.3998	3.8748	4.6061	4.8633	4.0750	2.7119	2.1596	3.4171		2.4531	4.2763	4.9481	5.5383	5.9181	4.7702	2.4877
H12	2.1233	1.0723	2.1635	3.3845	5.3131	6.1142	5.8183	4.6133	3.4055	3.8874	2.4531		2.4795	4.2763	5.9181	7.1701	6.7277	4.7702
H13	3.3845	2.1635	1.0723	2.1233	4.6133	5.8183	6.1142	5.3131	3.8874	3.4055	4.2763	2.4795		2.4531	4.7702	6.7277	7.1701	5.9181
H14	3.8748	3.3998	2.1243	1.0733	2.7119	4.0750	4.8633	4.6061	3.4171	2.1596	4.9481	4.2763	2.4531		2.4877	4.7702	5.9181	5.5383
H15	4.6061	4.8633	4.0750	2.7119	1.0733	2.1243	3.3998	3.8748	3.4171	2.1596	5.5383	5.9181	4.7702	2.4877		2.4531	4.2763	4.9481
H16	5.3131	6.1142	5.8183	4.6133	2.1233	1.0723	2.1635	3.3845	3.8874	3.4055	5.9181	7.1701	6.7277	4.7702	2.4531		2.4795	4.2763
H17	4.6133	5.8183	6.1142	5.3131	3.3845	2.1635	1.0723	2.1233	3.4055	3.8874	4.7702	6.7277	7.1701	5.9181	4.2763	2.4795		2.4531
H18	2.7119	4.0750	4.8633	4.6061	3.8748	3.3998	2.1243	1.0733	2.1596	3.4171	2.4877	4.7702	5.9181	5.5383	4.9481	4.2763	2.4531

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.191	C1	C2	H12	120.322
C1	C9	C8	121.926	C1	C9	C10	119.037
C2	C1	C9	120.771	C2	C1	H11	120.339
C2	C3	C4	120.191	C2	C3	H13	119.486
C3	C2	H12	119.486	C3	C4	C10	120.771
C3	C4	H14	120.339	C4	C3	H13	120.322
C4	C10	C5	121.926	C4	C10	C9	119.037
C5	C6	C7	120.191	C5	C6	H16	120.322
C5	C10	C9	119.037	C6	C5	C10	120.771
C6	C5	H15	120.339	C6	C7	C8	120.191
C6	C7	H17	119.486	C7	C6	H16	119.486
C7	C8	C9	120.771	C7	C8	H18	120.339
C8	C7	H17	120.322	C8	C9	C10	119.037
C9	C1	H11	118.889	C9	C8	H18	118.889
C10	C4	H14	118.889	C10	C5	H15	118.889

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.334
2	C	-0.226
3	C	-0.226
4	C	-0.334
5	C	-0.334
6	C	-0.226
7	C	-0.226
8	C	-0.334
9	C	0.267
10	C	0.267
11	H	0.214
12	H	0.213
13	H	0.213
14	H	0.214
15	H	0.214
16	H	0.213
17	H	0.213
18	H	0.214

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	-66.810	0.000	0.000
y	0.000	-51.849	0.000
z	0.000	0.000	-51.793

Traceless
	x	y	z
x	-14.988	0.000	0.000
y	0.000	7.452	0.000
z	0.000	0.000	7.536

Polar
3z²-r²	15.073
x²-y²	-14.960
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	6.046	0.000	0.000
y	0.000	21.305	0.000
z	0.000	0.000	15.439

<r²> (average value of r²) Å²

<r²>	361.918
(<r²>)^1/2	19.024

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HF/LANL2DZ

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: HF/LANL2DZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)