CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G

	hartrees
Energy at 0K	-59.405779
Energy at 298.15K	-59.414893
HF Energy	-59.405779
Nuclear repulsion energy	225.124226

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3362	3068	0.00
2	A_g	3329	3038	0.00
3	A_g	1752	1599	0.00
4	A_g	1604	1464	0.00
5	A_g	1499	1368	0.00
6	A_g	1286	1173	0.00
7	A_g	1102	1006	0.00
8	A_g	813	742	0.00
9	A_g	549	501	0.00
10	A_u	1130	1031	0.00
11	A_u	962	878	0.00
12	A_u	689	629	0.00
13	A_u	207	189	0.00
14	B_1g	1103	1007	0.00
15	B_1g	825	753	0.00
16	B_1g	440	401	0.00
17	B_1u	3346	3053	105.86
18	B_1u	3320	3030	4.32
19	B_1u	1762	1608	5.29
20	B_1u	1531	1397	4.26
21	B_1u	1387	1266	9.38
22	B_1u	1234	1126	6.65
23	B_1u	859	784	0.70
24	B_1u	388	354	1.92
25	B_2g	1137	1038	0.00
26	B_2g	1018	929	0.00
27	B_2g	857	782	0.00
28	B_2g	530	483	0.00
29	B_2u	3361	3066	85.00
30	B_2u	3324	3034	3.33
31	B_2u	1660	1514	15.53
32	B_2u	1463	1335	2.10
33	B_2u	1306	1192	0.24
34	B_2u	1216	1109	3.90
35	B_2u	1071	977	5.69
36	B_2u	679	619	3.94
37	B_3g	3343	3051	0.00
38	B_3g	3319	3028	0.00
39	B_3g	1814	1656	0.00
40	B_3g	1598	1458	0.00
41	B_3g	1371	1251	0.00
42	B_3g	1263	1153	0.00
43	B_3g	1023	934	0.00
44	B_3g	557	508	0.00
45	B_3u	1133	1034	13.08
46	B_3u	908	828	187.03
47	B_3u	545	497	31.16
48	B_3u	195	178	3.09

Unscaled Zero Point Vibrational Energy (zpe) 34584.0 cm^-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 31557.9 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/CEP-121G

A	B	C
0.10357	0.04078	0.02926

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

Geometric Data calculated at HF/CEP-121G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.252	1.407
C2	2.441	0.715
C3	2.441	-0.715
C4	1.252	-1.407
C5	-1.252	-1.407
C6	-2.441	-0.715
C7	-2.441	0.715
C8	-1.252	1.407
C9	0.000	0.712
C10	0.000	-0.712
H11	1.249	2.483
H12	3.376	1.245
H13	3.376	-1.245
H14	1.249	-2.483
H15	-1.249	-2.483
H16	-3.376	-1.245
H17	-3.376	1.245
H18	-1.249	2.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3750	2.4318	2.8135	3.7667	4.2589	3.7570	2.5044	1.4322	2.4608	1.0758	2.1297	3.3970	3.8893	4.6239	5.3337	4.6308	2.7223
C2	1.3750		1.4300	2.4318	4.2589	5.0862	4.8811	3.7570	2.4405	2.8269	2.1319	1.0748	2.1714	3.4125	4.8819	6.1375	5.8403	4.0906
C3	2.4318	1.4300		1.3750	3.7570	4.8811	5.0862	4.2589	2.8269	2.4405	3.4125	2.1714	1.0748	2.1319	4.0906	5.8403	6.1375	4.8819
C4	2.8135	2.4318	1.3750		2.5044	3.7570	4.2589	3.7667	2.4608	1.4322	3.8893	3.3970	2.1297	1.0758	2.7223	4.6308	5.3337	4.6239
C5	3.7667	4.2589	3.7570	2.5044		1.3750	2.4318	2.8135	2.4608	1.4322	4.6239	5.3337	4.6308	2.7223	1.0758	2.1297	3.3970	3.8893
C6	4.2589	5.0862	4.8811	3.7570	1.3750		1.4300	2.4318	2.8269	2.4405	4.8819	6.1375	5.8403	4.0906	2.1319	1.0748	2.1714	3.4125
C7	3.7570	4.8811	5.0862	4.2589	2.4318	1.4300		1.3750	2.4405	2.8269	4.0906	5.8403	6.1375	4.8819	3.4125	2.1714	1.0748	2.1319
C8	2.5044	3.7570	4.2589	3.7667	2.8135	2.4318	1.3750		1.4322	2.4608	2.7223	4.6308	5.3337	4.6239	3.8893	3.3970	2.1297	1.0758
C9	1.4322	2.4405	2.8269	2.4608	2.4608	2.8269	2.4405	1.4322		1.4233	2.1668	3.4176	3.9017	3.4295	3.4295	3.9017	3.4176	2.1668
C10	2.4608	2.8269	2.4405	1.4322	1.4322	2.4405	2.8269	2.4608	1.4233		3.4295	3.9017	3.4176	2.1668	2.1668	3.4176	3.9017	3.4295
H11	1.0758	2.1319	3.4125	3.8893	4.6239	4.8819	4.0906	2.7223	2.1668	3.4295		2.4611	4.2915	4.9650	5.5576	5.9394	4.7871	2.4971
H12	2.1297	1.0748	2.1714	3.3970	5.3337	6.1375	5.8403	4.6308	3.4176	3.9017	2.4611		2.4895	4.2915	5.9394	7.1958	6.7515	4.7871
H13	3.3970	2.1714	1.0748	2.1297	4.6308	5.8403	6.1375	5.3337	3.9017	3.4176	4.2915	2.4895		2.4611	4.7871	6.7515	7.1958	5.9394
H14	3.8893	3.4125	2.1319	1.0758	2.7223	4.0906	4.8819	4.6239	3.4295	2.1668	4.9650	4.2915	2.4611		2.4971	4.7871	5.9394	5.5576
H15	4.6239	4.8819	4.0906	2.7223	1.0758	2.1319	3.4125	3.8893	3.4295	2.1668	5.5576	5.9394	4.7871	2.4971		2.4611	4.2915	4.9650
H16	5.3337	6.1375	5.8403	4.6308	2.1297	1.0748	2.1714	3.3970	3.9017	3.4176	5.9394	7.1958	6.7515	4.7871	2.4611		2.4895	4.2915
H17	4.6308	5.8403	6.1375	5.3337	3.3970	2.1714	1.0748	2.1297	3.4176	3.9017	4.7871	6.7515	7.1958	5.9394	4.2915	2.4895		2.4611
H18	2.7223	4.0906	4.8819	4.6239	3.8893	3.4125	2.1319	1.0758	2.1668	3.4295	2.4971	4.7871	5.9394	5.5576	4.9650	4.2915	2.4611

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.205	C1	C2	H12	120.266
C1	C9	C8	121.932	C1	C9	C10	119.034
C2	C1	C9	120.762	C2	C1	H11	120.401
C2	C3	C4	120.205	C2	C3	H13	119.529
C3	C2	H12	119.529	C3	C4	C10	120.762
C3	C4	H14	120.401	C4	C3	H13	120.266
C4	C10	C5	121.932	C4	C10	C9	119.034
C5	C6	C7	120.205	C5	C6	H16	120.266
C5	C10	C9	119.034	C6	C5	C10	120.762
C6	C5	H15	120.401	C6	C7	C8	120.205
C6	C7	H17	119.529	C7	C6	H16	119.529
C7	C8	C9	120.762	C7	C8	H18	120.401
C8	C7	H17	120.266	C8	C9	C10	119.034
C9	C1	H11	118.838	C9	C8	H18	118.838
C10	C4	H14	118.838	C10	C5	H15	118.838

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.271
2	C	-0.202
3	C	-0.202
4	C	-0.271
5	C	-0.271
6	C	-0.202
7	C	-0.202
8	C	-0.271
9	C	0.199
10	C	0.199
11	H	0.206
12	H	0.167
13	H	0.167
14	H	0.206
15	H	0.206
16	H	0.167
17	H	0.167
18	H	0.206

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	-66.205	0.000	0.000
y	0.000	-51.936	0.000
z	0.000	0.000	-51.880

Traceless
	x	y	z
x	-14.298	0.000	0.000
y	0.000	7.106	0.000
z	0.000	0.000	7.191

Polar
3z²-r²	14.382
x²-y²	-14.269
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	6.802	0.000	0.000
y	0.000	22.261	0.000
z	0.000	0.000	16.290

<r²> (average value of r²) Å²

<r²>	282.344
(<r²>)^1/2	16.803

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HF/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: HF/CEP-121G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)