CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-384.098498
Energy at 298.15K
HF Energy	-383.214280
Nuclear repulsion energy	452.610961

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3203	3044	0.00
2	A_g	3163	3005	0.00
3	A_g	1603	1523	0.00
4	A_g	1506	1430	0.00
5	A_g	1425	1354	0.00
6	A_g	1224	1163	0.00
7	A_g	1048	996	0.00
8	A_g	769	731	0.00
9	A_g	523	497	0.00
10	A_u	822	781	0.00
11	A_u	778	739	0.00
12	A_u	452	429	0.00
13	A_u	178	169	0.00
14	B_1g	840	798	0.00
15	B_1g	682	648	0.00
16	B_1g	360	342	0.00
17	B_1u	3185	3026	57.34
18	B_1u	3159	3002	26.56
19	B_1u	1625	1544	4.66
20	B_1u	1441	1369	4.78
21	B_1u	1315	1249	9.64
22	B_1u	1168	1110	1.36
23	B_1u	819	778	0.00
24	B_1u	369	350	0.92
25	B_2g	857	814	0.00
26	B_2g	785	746	0.00
27	B_2g	428	407	0.00
28	B_2g	383i	364i	0.00
29	B_2u	3202	3042	67.37
30	B_2u	3161	3003	0.12
31	B_2u	1550	1473	7.35
32	B_2u	1429	1357	0.89
33	B_2u	1257	1194	1.95
34	B_2u	1220	1159	1.64
35	B_2u	1034	983	3.49
36	B_2u	642	610	3.41
37	B_3g	3184	3026	0.00
38	B_3g	3158	3000	0.00
39	B_3g	1669	1586	0.00
40	B_3g	1501	1426	0.00
41	B_3g	1292	1227	0.00
42	B_3g	1196	1136	0.00
43	B_3g	958	911	0.00
44	B_3g	523	497	0.00
45	B_3u	841	799	7.10
46	B_3u	719	683	142.06
47	B_3u	423	402	6.76
48	B_3u	161	153	2.05

Unscaled Zero Point Vibrational Energy (zpe) 31229.4 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 29671.0 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 MP2=FULL/6-31G

A	B	C
0.10181	0.04022	0.02883

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.256	1.419
C2	2.459	0.716
C3	2.459	-0.716
C4	1.256	-1.419
C5	-1.256	-1.419
C6	-2.459	-0.716
C7	-2.459	0.716
C8	-1.256	1.419
C9	0.000	0.723
C10	0.000	-0.723
H11	1.256	2.512
H12	3.408	1.255
H13	3.408	-1.255
H14	1.256	-2.512
H15	-1.256	-2.512
H16	-3.408	-1.255
H17	-3.408	1.255
H18	-1.256	2.512

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3931	2.4506	2.8377	3.7901	4.2851	3.7811	2.5124	1.4361	2.4829	1.0935	2.1580	3.4321	3.9312	4.6650	5.3762	4.6670	2.7394
C2	1.3931		1.4325	2.4506	4.2851	5.1225	4.9182	3.7811	2.4591	2.8492	2.1621	1.0911	2.1877	3.4456	4.9216	6.1893	5.8917	4.1260
C3	2.4506	1.4325		1.3931	3.7811	4.9182	5.1225	4.2851	2.8492	2.4591	3.4456	2.1877	1.0911	2.1621	4.1260	5.8917	6.1893	4.9216
C4	2.8377	2.4506	1.3931		2.5124	3.7811	4.2851	3.7901	2.4829	1.4361	3.9312	3.4321	2.1580	1.0935	2.7394	4.6670	5.3762	4.6650
C5	3.7901	4.2851	3.7811	2.5124		1.3931	2.4506	2.8377	2.4829	1.4361	4.6650	5.3762	4.6670	2.7394	1.0935	2.1580	3.4321	3.9312
C6	4.2851	5.1225	4.9182	3.7811	1.3931		1.4325	2.4506	2.8492	2.4591	4.9216	6.1893	5.8917	4.1260	2.1621	1.0911	2.1877	3.4456
C7	3.7811	4.9182	5.1225	4.2851	2.4506	1.4325		1.3931	2.4591	2.8492	4.1260	5.8917	6.1893	4.9216	3.4456	2.1877	1.0911	2.1621
C8	2.5124	3.7811	4.2851	3.7901	2.8377	2.4506	1.3931		1.4361	2.4829	2.7394	4.6670	5.3762	4.6650	3.9312	3.4321	2.1580	1.0935
C9	1.4361	2.4591	2.8492	2.4829	2.4829	2.8492	2.4591	1.4361		1.4456	2.1860	3.4493	3.9403	3.4702	3.4702	3.9403	3.4493	2.1860
C10	2.4829	2.8492	2.4591	1.4361	1.4361	2.4591	2.8492	2.4829	1.4456		3.4702	3.9403	3.4493	2.1860	2.1860	3.4493	3.9403	3.4702
H11	1.0935	2.1621	3.4456	3.9312	4.6650	4.9216	4.1260	2.7394	2.1860	3.4702		2.4928	4.3388	5.0246	5.6171	5.9950	4.8300	2.5110
H12	2.1580	1.0911	2.1877	3.4321	5.3762	6.1893	5.8917	4.6670	3.4493	3.9403	2.4928		2.5099	4.3388	5.9950	7.2634	6.8159	4.8300
H13	3.4321	2.1877	1.0911	2.1580	4.6670	5.8917	6.1893	5.3762	3.9403	3.4493	4.3388	2.5099		2.4928	4.8300	6.8159	7.2634	5.9950
H14	3.9312	3.4456	2.1621	1.0935	2.7394	4.1260	4.9216	4.6650	3.4702	2.1860	5.0246	4.3388	2.4928		2.5110	4.8300	5.9950	5.6171
H15	4.6650	4.9216	4.1260	2.7394	1.0935	2.1621	3.4456	3.9312	3.4702	2.1860	5.6171	5.9950	4.8300	2.5110		2.4928	4.3388	5.0246
H16	5.3762	6.1893	5.8917	4.6670	2.1580	1.0911	2.1877	3.4321	3.9403	3.4493	5.9950	7.2634	6.8159	4.8300	2.4928		2.5099	4.3388
H17	4.6670	5.8917	6.1893	5.3762	3.4321	2.1877	1.0911	2.1580	3.4493	3.9403	4.8300	6.8159	7.2634	5.9950	4.3388	2.5099		2.4928
H18	2.7394	4.1260	4.9216	4.6650	3.9312	3.4456	2.1621	1.0935	2.1860	3.4702	2.5110	4.8300	5.9950	5.6171	5.0246	4.3388	2.4928

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.289	C1	C2	H12	120.124
C1	C9	C8	122.018	C1	C9	C10	118.991
C2	C1	C9	120.720	C2	C1	H11	120.325
C2	C3	C4	120.289	C2	C3	H13	119.586
C3	C2	H12	119.586	C3	C4	C10	120.720
C3	C4	H14	120.325	C4	C3	H13	120.124
C4	C10	C5	122.018	C4	C10	C9	118.991
C5	C6	C7	120.289	C5	C6	H16	120.124
C5	C10	C9	118.991	C6	C5	C10	120.720
C6	C5	H15	120.325	C6	C7	C8	120.289
C6	C7	H17	119.586	C7	C6	H16	119.586
C7	C8	C9	120.720	C7	C8	H18	120.325
C8	C7	H17	120.124	C8	C9	C10	118.991
C9	C1	H11	118.955	C9	C8	H18	118.955
C10	C4	H14	118.955	C10	C5	H15	118.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=FULL/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)