CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-379.274106
Energy at 298.15K	-379.282047
HF Energy	-378.673403
Nuclear repulsion energy	450.090818

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3524	3072	0.00
2	A_g	3501	3052	0.00
3	A_g	1712	1493	0.00
4	A_g	1595	1390	0.00
5	A_g	1460	1273	0.00
6	A_g	1255	1094	0.00
7	A_g	1092	952	0.00
8	A_g	805	701	0.00
9	A_g	532	463	0.00
10	A_u	1070	933	0.00
11	A_u	921	803	0.00
12	A_u	672	586	0.00
13	A_u	201	175	0.00
14	B_1g	1046	912	0.00
15	B_1g	775	676	0.00
16	B_1g	408	356	0.00
17	B_1u	3514	3064	0.94
18	B_1u	3499	3051	0.93
19	B_1u	1737	1515	5.89
20	B_1u	1516	1321	4.31
21	B_1u	1355	1181	5.86
22	B_1u	1214	1058	1.09
23	B_1u	847	738	0.69
24	B_1u	371	323	0.20
25	B_2g	1072	935	0.00
26	B_2g	944	823	0.00
27	B_2g	830	724	0.00
28	B_2g	496	432	0.00
29	B_2u	3524	3072	4.53
30	B_2u	3502	3054	8.18
31	B_2u	1650	1439	3.21
32	B_2u	1449	1264	1.42
33	B_2u	1286	1121	0.02
34	B_2u	1209	1054	0.02
35	B_2u	1064	927	1.99
36	B_2u	655	571	3.98
37	B_3g	3515	3065	0.00
38	B_3g	3498	3050	0.00
39	B_3g	1778	1550	0.00
40	B_3g	1591	1387	0.00
41	B_3g	1351	1178	0.00
42	B_3g	1247	1087	0.00
43	B_3g	1001	873	0.00
44	B_3g	536	468	0.00
45	B_3u	1055	919	0.52
46	B_3u	850	741	30.37
47	B_3u	508	443	4.33
48	B_3u	176	153	0.68

Unscaled Zero Point Vibrational Energy (zpe) 34701.4 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 30256.1 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 MP2/STO-3G

A	B	C
0.10080	0.03972	0.02849

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

Geometric Data calculated at MP2/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.270	1.425
C2	2.471	0.723
C3	2.471	-0.723
C4	1.270	-1.425
C5	-1.270	-1.425
C6	-2.471	-0.723
C7	-2.471	0.723
C8	-1.270	1.425
C9	0.000	0.721
C10	0.000	-0.721
H11	1.266	2.527
H12	3.430	1.263
H13	3.430	-1.263
H14	1.266	-2.527
H15	-1.266	-2.527
H16	-3.430	-1.263
H17	-3.430	1.263
H18	-1.266	2.527

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3909	2.4608	2.8506	3.8185	4.3141	3.8066	2.5407	1.4527	2.4939	1.1018	2.1660	3.4487	3.9524	4.6960	5.4152	4.7034	2.7650
C2	1.3909		1.4457	2.4608	4.3141	5.1489	4.9418	3.8066	2.4709	2.8617	2.1698	1.1011	2.2057	3.4663	4.9521	6.2264	5.9258	4.1493
C3	2.4608	1.4457		1.3909	3.8066	4.9418	5.1489	4.3141	2.8617	2.4709	3.4663	2.2057	1.1011	2.1698	4.1493	5.9258	6.2264	4.9521
C4	2.8506	2.4608	1.3909		2.5407	3.8066	4.3141	3.8185	2.4939	1.4527	3.9524	3.4487	2.1660	1.1018	2.7650	4.7034	5.4152	4.6960
C5	3.8185	4.3141	3.8066	2.5407		1.3909	2.4608	2.8506	2.4939	1.4527	4.6960	5.4152	4.7034	2.7650	1.1018	2.1660	3.4487	3.9524
C6	4.3141	5.1489	4.9418	3.8066	1.3909		1.4457	2.4608	2.8617	2.4709	4.9521	6.2264	5.9258	4.1493	2.1698	1.1011	2.2057	3.4663
C7	3.8066	4.9418	5.1489	4.3141	2.4608	1.4457		1.3909	2.4709	2.8617	4.1493	5.9258	6.2264	4.9521	3.4663	2.2057	1.1011	2.1698
C8	2.5407	3.8066	4.3141	3.8185	2.8506	2.4608	1.3909		1.4527	2.4939	2.7650	4.7034	5.4152	4.6960	3.9524	3.4487	2.1660	1.1018
C9	1.4527	2.4709	2.8617	2.4939	2.4939	2.8617	2.4709	1.4527		1.4415	2.2056	3.4729	3.9627	3.4857	3.4857	3.9627	3.4729	2.2056
C10	2.4939	2.8617	2.4709	1.4527	1.4527	2.4709	2.8617	2.4939	1.4415		3.4857	3.9627	3.4729	2.2056	2.2056	3.4729	3.9627	3.4857
H11	1.1018	2.1698	3.4663	3.9524	4.6960	4.9521	4.1493	2.7650	2.2056	3.4857		2.5067	4.3649	5.0542	5.6526	6.0347	4.8630	2.5312
H12	2.1660	1.1011	2.2057	3.4487	5.4152	6.2264	5.9258	4.7034	3.4729	3.9627	2.5067		2.5265	4.3649	6.0347	7.3110	6.8605	4.8630
H13	3.4487	2.2057	1.1011	2.1660	4.7034	5.9258	6.2264	5.4152	3.9627	3.4729	4.3649	2.5265		2.5067	4.8630	6.8605	7.3110	6.0347
H14	3.9524	3.4663	2.1698	1.1018	2.7650	4.1493	4.9521	4.6960	3.4857	2.2056	5.0542	4.3649	2.5067		2.5312	4.8630	6.0347	5.6526
H15	4.6960	4.9521	4.1493	2.7650	1.1018	2.1698	3.4663	3.9524	3.4857	2.2056	5.6526	6.0347	4.8630	2.5312		2.5067	4.3649	5.0542
H16	5.4152	6.2264	5.9258	4.7034	2.1660	1.1011	2.2057	3.4487	3.9627	3.4729	6.0347	7.3110	6.8605	4.8630	2.5067		2.5265	4.3649
H17	4.7034	5.9258	6.2264	5.4152	3.4487	2.2057	1.1011	2.1660	3.4729	3.9627	4.8630	6.8605	7.3110	6.0347	4.3649	2.5265		2.5067
H18	2.7650	4.1493	4.9521	4.6960	3.9524	3.4663	2.1698	1.1018	2.2056	3.4857	2.5312	4.8630	6.0347	5.6526	5.0542	4.3649	2.5067

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.332	C1	C2	H12	120.278
C1	C9	C8	121.976	C1	C9	C10	119.012
C2	C1	C9	120.656	C2	C1	H11	120.582
C2	C3	C4	120.332	C2	C3	H13	119.390
C3	C2	H12	119.390	C3	C4	C10	120.656
C3	C4	H14	120.582	C4	C3	H13	120.278
C4	C10	C5	121.976	C4	C10	C9	119.012
C5	C6	C7	120.332	C5	C6	H16	120.278
C5	C10	C9	119.012	C6	C5	C10	120.656
C6	C5	H15	120.582	C6	C7	C8	120.332
C6	C7	H17	119.390	C7	C6	H16	119.390
C7	C8	C9	120.656	C7	C8	H18	120.582
C8	C7	H17	120.278	C8	C9	C10	119.012
C9	C1	H11	118.762	C9	C8	H18	118.762
C10	C4	H14	118.762	C10	C5	H15	118.762

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/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/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)