CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-379.278749
Energy at 298.15K	-379.286692
HF Energy	-378.673572
Nuclear repulsion energy	450.158947

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3524	3133	0.00
2	A_g	3501	3112	0.00
3	A_g	1712	1522	0.00
4	A_g	1595	1418	0.00
5	A_g	1461	1299	0.00
6	A_g	1255	1116	0.00
7	A_g	1093	971	0.00
8	A_g	805	715	0.00
9	A_g	532	473	0.00
10	A_u	1070	951	0.00
11	A_u	921	819	0.00
12	A_u	672	598	0.00
13	A_u	201	179	0.00
14	B_1g	1046	930	0.00
15	B_1g	775	689	0.00
16	B_1g	408	363	0.00
17	B_1u	3515	3125	0.95
18	B_1u	3500	3111	0.92
19	B_1u	1738	1545	5.89
20	B_1u	1516	1347	4.33
21	B_1u	1355	1205	5.87
22	B_1u	1214	1079	1.08
23	B_1u	847	753	0.69
24	B_1u	371	329	0.20
25	B_2g	1072	953	0.00
26	B_2g	944	839	0.00
27	B_2g	830	738	0.00
28	B_2g	496	441	0.00
29	B_2u	3525	3133	4.56
30	B_2u	3503	3114	8.16
31	B_2u	1651	1468	3.21
32	B_2u	1450	1289	1.43
33	B_2u	1286	1143	0.02
34	B_2u	1209	1075	0.02
35	B_2u	1064	946	1.99
36	B_2u	656	583	3.98
37	B_3g	3516	3125	0.00
38	B_3g	3498	3110	0.00
39	B_3g	1778	1581	0.00
40	B_3g	1591	1414	0.00
41	B_3g	1351	1201	0.00
42	B_3g	1247	1108	0.00
43	B_3g	1002	890	0.00
44	B_3g	537	477	0.00
45	B_3u	1055	937	0.52
46	B_3u	850	755	30.32
47	B_3u	508	451	4.33
48	B_3u	176	156	0.68

Unscaled Zero Point Vibrational Energy (zpe) 34710.1 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 30853.8 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=FULL/STO-3G

A	B	C
0.10084	0.03973	0.02850

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.275	1.428
C2	2.480	0.725
C3	2.480	-0.725
C4	1.275	-1.428
C5	-1.275	-1.428
C6	-2.480	-0.725
C7	-2.480	0.725
C8	-1.275	1.428
C9	0.000	0.723
C10	0.000	-0.723
H11	1.271	2.533
H12	3.443	1.267
H13	3.443	-1.267
H14	1.271	-2.533
H15	-1.271	-2.533
H16	-3.443	-1.267
H17	-3.443	1.267
H18	-1.271	2.533

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3952	2.4673	2.8563	3.8294	4.3289	3.8208	2.5506	1.4571	2.5010	1.1049	2.1732	3.4583	3.9613	4.7089	5.4333	4.7206	2.7753
C2	1.3952		1.4497	2.4673	4.3289	5.1680	4.9605	3.8208	2.4803	2.8721	2.1756	1.1044	2.2119	3.4753	4.9682	6.2487	5.9475	4.1640
C3	2.4673	1.4497		1.3952	3.8208	4.9605	5.1680	4.3289	2.8721	2.4803	3.4753	2.2119	1.1044	2.1756	4.1640	5.9475	6.2487	4.9682
C4	2.8563	2.4673	1.3952		2.5506	3.8208	4.3289	3.8294	2.5010	1.4571	3.9613	3.4583	2.1732	1.1049	2.7753	4.7206	5.4333	4.7089
C5	3.8294	4.3289	3.8208	2.5506		1.3952	2.4673	2.8563	2.5010	1.4571	4.7089	5.4333	4.7206	2.7753	1.1049	2.1732	3.4583	3.9613
C6	4.3289	5.1680	4.9605	3.8208	1.3952		1.4497	2.4673	2.8721	2.4803	4.9682	6.2487	5.9475	4.1640	2.1756	1.1044	2.2119	3.4753
C7	3.8208	4.9605	5.1680	4.3289	2.4673	1.4497		1.3952	2.4803	2.8721	4.1640	5.9475	6.2487	4.9682	3.4753	2.2119	1.1044	2.1756
C8	2.5506	3.8208	4.3289	3.8294	2.8563	2.4673	1.3952		1.4571	2.5010	2.7753	4.7206	5.4333	4.7089	3.9613	3.4583	2.1732	1.1049
C9	1.4571	2.4803	2.8721	2.5010	2.5010	2.8721	2.4803	1.4571		1.4466	2.2113	3.4852	3.9764	3.4955	3.4955	3.9764	3.4852	2.2113
C10	2.5010	2.8721	2.4803	1.4571	1.4571	2.4803	2.8721	2.5010	1.4466		3.4955	3.9764	3.4852	2.2113	2.2113	3.4852	3.9764	3.4955
H11	1.1049	2.1756	3.4753	3.9613	4.7089	4.9682	4.1640	2.7753	2.2113	3.4955		2.5141	4.3768	5.0662	5.6679	6.0542	4.8803	2.5413
H12	2.1732	1.1044	2.2119	3.4583	5.4333	6.2487	5.9475	4.7206	3.4852	3.9764	2.5141		2.5337	4.3768	6.0542	7.3365	6.8851	4.8803
H13	3.4583	2.2119	1.1044	2.1732	4.7206	5.9475	6.2487	5.4333	3.9764	3.4852	4.3768	2.5337		2.5141	4.8803	6.8851	7.3365	6.0542
H14	3.9613	3.4753	2.1756	1.1049	2.7753	4.1640	4.9682	4.7089	3.4955	2.2113	5.0662	4.3768	2.5141		2.5413	4.8803	6.0542	5.6679
H15	4.7089	4.9682	4.1640	2.7753	1.1049	2.1756	3.4753	3.9613	3.4955	2.2113	5.6679	6.0542	4.8803	2.5413		2.5141	4.3768	5.0662
H16	5.4333	6.2487	5.9475	4.7206	2.1732	1.1044	2.2119	3.4583	3.9764	3.4852	6.0542	7.3365	6.8851	4.8803	2.5141		2.5337	4.3768
H17	4.7206	5.9475	6.2487	5.4333	3.4583	2.2119	1.1044	2.1732	3.4852	3.9764	4.8803	6.8851	7.3365	6.0542	4.3768	2.5337		2.5141
H18	2.7753	4.1640	4.9682	4.7089	3.9613	3.4753	2.1756	1.1049	2.2113	3.4955	2.5413	4.8803	6.0542	5.6679	5.0662	4.3768	2.5141

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.272	C1	C2	H12	120.337
C1	C9	C8	122.139	C1	C9	C10	118.930
C2	C1	C9	120.798	C2	C1	H11	120.513
C2	C3	C4	120.272	C2	C3	H13	119.391
C3	C2	H12	119.391	C3	C4	C10	120.798
C3	C4	H14	120.513	C4	C3	H13	120.337
C4	C10	C5	122.139	C4	C10	C9	118.930
C5	C6	C7	120.272	C5	C6	H16	120.337
C5	C10	C9	118.930	C6	C5	C10	120.798
C6	C5	H15	120.513	C6	C7	C8	120.272
C6	C7	H17	119.391	C7	C6	H16	119.391
C7	C8	C9	120.798	C7	C8	H18	120.513
C8	C7	H17	120.337	C8	C9	C10	118.930
C9	C1	H11	118.690	C9	C8	H18	118.690
C10	C4	H14	118.690	C10	C5	H15	118.690

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)