CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-382.079720
Energy at 298.15K	-382.087784
HF Energy	-381.208782
Nuclear repulsion energy	454.101336

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3212	3055	0.00
2	A_g	3172	3018	0.00
3	A_g	1570	1494	0.00
4	A_g	1512	1438	0.00
5	A_g	1369	1302	0.00
6	A_g	1235	1175	0.00
7	A_g	1031	981	0.00
8	A_g	762	725	0.00
9	A_g	526	501	0.00
10	A_u	901	857	0.00
11	A_u	813	774	0.00
12	A_u	591	563	0.00
13	A_u	184	175	0.00
14	B_1g	900	857	0.00
15	B_1g	705	671	0.00
16	B_1g	380	362	0.00
17	B_1u	3194	3039	32.59
18	B_1u	3169	3015	16.29
19	B_1u	1608	1529	7.90
20	B_1u	1452	1382	3.96
21	B_1u	1315	1251	10.38
22	B_1u	1172	1115	0.91
23	B_1u	823	783	0.00
24	B_1u	372	354	0.94
25	B_2g	920	875	0.00
26	B_2g	822	782	0.00
27	B_2g	554	527	0.00
28	B_2g	439	418	0.00
29	B_2u	3211	3054	38.70
30	B_2u	3170	3016	0.00
31	B_2u	1533	1459	9.56
32	B_2u	1393	1326	1.64
33	B_2u	1251	1190	0.15
34	B_2u	1208	1149	2.41
35	B_2u	1018	968	2.92
36	B_2u	653	622	3.71
37	B_3g	3194	3038	0.00
38	B_3g	3167	3013	0.00
39	B_3g	1634	1554	0.00
40	B_3g	1501	1428	0.00
41	B_3g	1299	1236	0.00
42	B_3g	1198	1140	0.00
43	B_3g	971	924	0.00
44	B_3g	532	506	0.00
45	B_3u	902	859	0.06
46	B_3u	763	726	146.15
47	B_3u	457	435	16.82
48	B_3u	163	155	2.91

Unscaled Zero Point Vibrational Energy (zpe) 31961.8 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 30405.2 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 MP2/3-21G*

A	B	C
0.10241	0.04049	0.02902

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

Geometric Data calculated at MP2/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.254	1.415
C2	2.450	0.715
C3	2.450	-0.715
C4	1.254	-1.415
C5	-1.254	-1.415
C6	-2.450	-0.715
C7	-2.450	0.715
C8	-1.254	1.415
C9	0.000	0.720
C10	0.000	-0.720
H11	1.251	2.504
H12	3.396	1.250
H13	3.396	-1.250
H14	1.251	-2.504
H15	-1.251	-2.504
H16	-3.396	-1.250
H17	-3.396	1.250
H18	-1.251	2.504

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3858	2.4422	2.8293	3.7807	4.2722	3.7694	2.5078	1.4333	2.4760	1.0895	2.1487	3.4189	3.9188	4.6511	5.3594	4.6531	2.7318
C2	1.3858		1.4293	2.4422	4.2722	5.1040	4.8998	3.7694	2.4499	2.8392	2.1538	1.0872	2.1805	3.4347	4.9050	6.1674	5.8706	4.1111
C3	2.4422	1.4293		1.3858	3.7694	4.8998	5.1040	4.2722	2.8392	2.4499	3.4347	2.1805	1.0872	2.1538	4.1111	5.8706	6.1674	4.9050
C4	2.8293	2.4422	1.3858		2.5078	3.7694	4.2722	3.7807	2.4760	1.4333	3.9188	3.4189	2.1487	1.0895	2.7318	4.6531	5.3594	4.6511
C5	3.7807	4.2722	3.7694	2.5078		1.3858	2.4422	2.8293	2.4760	1.4333	4.6511	5.3594	4.6531	2.7318	1.0895	2.1487	3.4189	3.9188
C6	4.2722	5.1040	4.8998	3.7694	1.3858		1.4293	2.4422	2.8392	2.4499	4.9050	6.1674	5.8706	4.1111	2.1538	1.0872	2.1805	3.4347
C7	3.7694	4.8998	5.1040	4.2722	2.4422	1.4293		1.3858	2.4499	2.8392	4.1111	5.8706	6.1674	4.9050	3.4347	2.1805	1.0872	2.1538
C8	2.5078	3.7694	4.2722	3.7807	2.8293	2.4422	1.3858		1.4333	2.4760	2.7318	4.6531	5.3594	4.6511	3.9188	3.4189	2.1487	1.0895
C9	1.4333	2.4499	2.8392	2.4760	2.4760	2.8392	2.4499	1.4333		1.4406	2.1789	3.4373	3.9263	3.4587	3.4587	3.9263	3.4373	2.1789
C10	2.4760	2.8392	2.4499	1.4333	1.4333	2.4499	2.8392	2.4760	1.4406		3.4587	3.9263	3.4373	2.1789	2.1789	3.4373	3.9263	3.4587
H11	1.0895	2.1538	3.4347	3.9188	4.6511	4.9050	4.1111	2.7318	2.1789	3.4587		2.4848	4.3235	5.0082	5.5987	5.9742	4.8139	2.5026
H12	2.1487	1.0872	2.1805	3.4189	5.3594	6.1674	5.8706	4.6531	3.4373	3.9263	2.4848		2.4996	4.3235	5.9742	7.2378	6.7925	4.8139
H13	3.4189	2.1805	1.0872	2.1487	4.6531	5.8706	6.1674	5.3594	3.9263	3.4373	4.3235	2.4996		2.4848	4.8139	6.7925	7.2378	5.9742
H14	3.9188	3.4347	2.1538	1.0895	2.7318	4.1111	4.9050	4.6511	3.4587	2.1789	5.0082	4.3235	2.4848		2.5026	4.8139	5.9742	5.5987
H15	4.6511	4.9050	4.1111	2.7318	1.0895	2.1538	3.4347	3.9188	3.4587	2.1789	5.5987	5.9742	4.8139	2.5026		2.4848	4.3235	5.0082
H16	5.3594	6.1674	5.8706	4.6531	2.1487	1.0872	2.1805	3.4189	3.9263	3.4373	5.9742	7.2378	6.7925	4.8139	2.4848		2.4996	4.3235
H17	4.6531	5.8706	6.1674	5.3594	3.4189	2.1805	1.0872	2.1487	3.4373	3.9263	4.8139	6.7925	7.2378	5.9742	4.3235	2.4996		2.4848
H18	2.7318	4.1111	4.9050	4.6511	3.9188	3.4347	2.1538	1.0895	2.1789	3.4587	2.5026	4.8139	5.9742	5.5987	5.0082	4.3235	2.4848

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.340	C1	C2	H12	120.171
C1	C9	C8	122.048	C1	C9	C10	118.976
C2	C1	C9	120.684	C2	C1	H11	120.475
C2	C3	C4	120.340	C2	C3	H13	119.489
C3	C2	H12	119.489	C3	C4	C10	120.684
C3	C4	H14	120.475	C4	C3	H13	120.171
C4	C10	C5	122.048	C4	C10	C9	118.976
C5	C6	C7	120.340	C5	C6	H16	120.171
C5	C10	C9	118.976	C6	C5	C10	120.684
C6	C5	H15	120.475	C6	C7	C8	120.340
C6	C7	H17	119.489	C7	C6	H16	119.489
C7	C8	C9	120.684	C7	C8	H18	120.475
C8	C7	H17	120.171	C8	C9	C10	118.976
C9	C1	H11	118.841	C9	C8	H18	118.841
C10	C4	H14	118.841	C10	C5	H15	118.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)