CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-384.699428
Energy at 298.15K	-384.707392
HF Energy	-383.353544
Nuclear repulsion energy	457.948645

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3255	3054	0.00
2	A_g	3227	3028	0.00
3	A_g	1689	1585	0.00
4	A_g	1538	1443	0.00
5	A_g	1460	1370	0.00
6	A_g	1227	1151	0.00
7	A_g	1076	1010	0.00
8	A_g	797	748	0.00
9	A_g	528	495	0.00
10	A_u	893	838	0.00
11	A_u	831	780	0.00
12	A_u	532	499	0.00
13	A_u	188	176	0.00
14	B_1g	913	856	0.00
15	B_1g	728	684	0.00
16	B_1g	383	359	0.00
17	B_1u	3242	3042	50.30
18	B_1u	3222	3024	8.92
19	B_1u	1709	1603	5.60
20	B_1u	1454	1364	5.67
21	B_1u	1324	1242	8.35
22	B_1u	1183	1110	2.46
23	B_1u	820	769	0.15
24	B_1u	368	345	1.06
25	B_2g	922	865	0.00
26	B_2g	843	791	0.00
27	B_2g	456	428	0.00
28	B_2g	397	372	0.00
29	B_2u	3254	3054	44.18
30	B_2u	3224	3025	0.25
31	B_2u	1600	1502	8.77
32	B_2u	1429	1341	2.13
33	B_2u	1259	1181	1.06
34	B_2u	1189	1115	2.58
35	B_2u	1055	990	3.56
36	B_2u	640	600	4.53
37	B_3g	3241	3041	0.00
38	B_3g	3221	3022	0.00
39	B_3g	1746	1639	0.00
40	B_3g	1537	1442	0.00
41	B_3g	1296	1216	0.00
42	B_3g	1210	1136	0.00
43	B_3g	957	898	0.00
44	B_3g	525	492	0.00
45	B_3u	917	860	0.09
46	B_3u	786	738	124.01
47	B_3u	471	442	13.03
48	B_3u	172	161	1.97

Unscaled Zero Point Vibrational Energy (zpe) 32464.4 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 30461.3 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 MP3=FULL/6-31G*

A	B	C
0.10432	0.04117	0.02952

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.401
C2	2.431	0.711
C3	2.431	-0.711
C4	1.246	-1.401
C5	-1.246	-1.401
C6	-2.431	-0.711
C7	-2.431	0.711
C8	-1.246	1.401
C9	0.000	0.709
C10	0.000	-0.709
H11	1.240	2.489
H12	3.377	1.246
H13	3.377	-1.246
H14	1.240	-2.489
H15	-1.240	-2.489
H16	-3.377	-1.246
H17	-3.377	1.246
H18	-1.240	2.489

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3715	2.4217	2.8025	3.7499	4.2399	3.7407	2.4915	1.4249	2.4509	1.0880	2.1366	3.3982	3.8905	4.6167	5.3266	4.6250	2.7132
C2	1.3715		1.4215	2.4217	4.2399	5.0650	4.8614	3.7407	2.4307	2.8152	2.1404	1.0868	2.1732	3.4144	4.8695	6.1281	5.8319	4.0786
C3	2.4217	1.4215		1.3715	3.7407	4.8614	5.0650	4.2399	2.8152	2.4307	3.4144	2.1732	1.0868	2.1404	4.0786	5.8319	6.1281	4.8695
C4	2.8025	2.4217	1.3715		2.4915	3.7407	4.2399	3.7499	2.4509	1.4249	3.8905	3.3982	2.1366	1.0880	2.7132	4.6250	5.3266	4.6167
C5	3.7499	4.2399	3.7407	2.4915		1.3715	2.4217	2.8025	2.4509	1.4249	4.6167	5.3266	4.6250	2.7132	1.0880	2.1366	3.3982	3.8905
C6	4.2399	5.0650	4.8614	3.7407	1.3715		1.4215	2.4217	2.8152	2.4307	4.8695	6.1281	5.8319	4.0786	2.1404	1.0868	2.1732	3.4144
C7	3.7407	4.8614	5.0650	4.2399	2.4217	1.4215		1.3715	2.4307	2.8152	4.0786	5.8319	6.1281	4.8695	3.4144	2.1732	1.0868	2.1404
C8	2.4915	3.7407	4.2399	3.7499	2.8025	2.4217	1.3715		1.4249	2.4509	2.7132	4.6250	5.3266	4.6167	3.8905	3.3982	2.1366	1.0880
C9	1.4249	2.4307	2.8152	2.4509	2.4509	2.8152	2.4307	1.4249		1.4190	2.1690	3.4190	3.9019	3.4306	3.4306	3.9019	3.4190	2.1690
C10	2.4509	2.8152	2.4307	1.4249	1.4249	2.4307	2.8152	2.4509	1.4190		3.4306	3.9019	3.4190	2.1690	2.1690	3.4190	3.9019	3.4306
H11	1.0880	2.1404	3.4144	3.8905	4.6167	4.8695	4.0786	2.7132	2.1690	3.4306		2.4723	4.3031	4.9785	5.5618	5.9382	4.7810	2.4795
H12	2.1366	1.0868	2.1732	3.3982	5.3266	6.1281	5.8319	4.6250	3.4190	3.9019	2.4723		2.4915	4.3031	5.9382	7.1982	6.7533	4.7810
H13	3.3982	2.1732	1.0868	2.1366	4.6250	5.8319	6.1281	5.3266	3.9019	3.4190	4.3031	2.4915		2.4723	4.7810	6.7533	7.1982	5.9382
H14	3.8905	3.4144	2.1404	1.0880	2.7132	4.0786	4.8695	4.6167	3.4306	2.1690	4.9785	4.3031	2.4723		2.4795	4.7810	5.9382	5.5618
H15	4.6167	4.8695	4.0786	2.7132	1.0880	2.1404	3.4144	3.8905	3.4306	2.1690	5.5618	5.9382	4.7810	2.4795		2.4723	4.3031	4.9785
H16	5.3266	6.1281	5.8319	4.6250	2.1366	1.0868	2.1732	3.3982	3.9019	3.4190	5.9382	7.1982	6.7533	4.7810	2.4723		2.4915	4.3031
H17	4.6250	5.8319	6.1281	5.3266	3.3982	2.1732	1.0868	2.1366	3.4190	3.9019	4.7810	6.7533	7.1982	5.9382	4.3031	2.4915		2.4723
H18	2.7132	4.0786	4.8695	4.6167	3.8905	3.4144	2.1404	1.0880	2.1690	3.4306	2.4795	4.7810	5.9382	5.5618	4.9785	4.3031	2.4723

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.230	C1	C2	H12	120.278
C1	C9	C8	121.912	C1	C9	C10	119.044
C2	C1	C9	120.726	C2	C1	H11	120.544
C2	C3	C4	120.230	C2	C3	H13	119.491
C3	C2	H12	119.491	C3	C4	C10	120.726
C3	C4	H14	120.544	C4	C3	H13	120.278
C4	C10	C5	121.912	C4	C10	C9	119.044
C5	C6	C7	120.230	C5	C6	H16	120.278
C5	C10	C9	119.044	C6	C5	C10	120.726
C6	C5	H15	120.544	C6	C7	C8	120.230
C6	C7	H17	119.491	C7	C6	H16	119.491
C7	C8	C9	120.726	C7	C8	H18	120.544
C8	C7	H17	120.278	C8	C9	C10	119.044
C9	C1	H11	118.730	C9	C8	H18	118.730
C10	C4	H14	118.730	C10	C5	H15	118.730

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP3=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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)