CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-384.333206
Energy at 298.15K	-384.341798
HF Energy	-383.354906
Nuclear repulsion energy	460.574190

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3349	3093	0.00
2	A_g	3321	3068	0.00
3	A_g	1755	1621	0.00
4	A_g	1591	1470	0.00
5	A_g	1498	1383	0.00
6	A_g	1264	1167	0.00
7	A_g	1110	1025	0.00
8	A_g	822	759	0.00
9	A_g	543	502	0.00
10	A_u	1004	928	0.00
11	A_u	895	827	0.00
12	A_u	618	571	0.00
13	A_u	197	182	0.00
14	B_1g	1004	928	0.00
15	B_1g	777	717	0.00
16	B_1g	409	378	0.00
17	B_1u	3335	3081	59.98
18	B_1u	3315	3062	4.30
19	B_1u	1774	1639	6.91
20	B_1u	1505	1390	5.33
21	B_1u	1366	1262	7.84
22	B_1u	1222	1128	3.06
23	B_1u	845	780	0.79
24	B_1u	380	351	1.46
25	B_2g	1018	941	0.00
26	B_2g	915	845	0.00
27	B_2g	664	614	0.00
28	B_2g	490	453	0.00
29	B_2u	3347	3092	49.83
30	B_2u	3317	3064	0.77
31	B_2u	1659	1532	10.66
32	B_2u	1465	1353	2.63
33	B_2u	1296	1197	0.57
34	B_2u	1208	1115	2.55
35	B_2u	1085	1002	3.20
36	B_2u	660	610	4.67
37	B_3g	3333	3079	0.00
38	B_3g	3313	3060	0.00
39	B_3g	1816	1678	0.00
40	B_3g	1591	1470	0.00
41	B_3g	1342	1240	0.00
42	B_3g	1250	1155	0.00
43	B_3g	994	918	0.00
44	B_3g	542	501	0.00
45	B_3u	1014	937	1.85
46	B_3u	845	781	125.99
47	B_3u	507	468	16.58
48	B_3u	181	167	2.03

Unscaled Zero Point Vibrational Energy (zpe) 33875.9 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 31291.2 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 CID/6-31G*

A	B	C
0.10555	0.04162	0.02985

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

Geometric Data calculated at CID/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.239	1.392
C2	2.415	0.706
C3	2.415	-0.706
C4	1.239	-1.392
C5	-1.239	-1.392
C6	-2.415	-0.706
C7	-2.415	0.706
C8	-1.239	1.392
C9	0.000	0.706
C10	0.000	-0.706
H11	1.237	2.472
H12	3.353	1.238
H13	3.353	-1.238
H14	1.237	-2.472
H15	-1.237	-2.472
H16	-3.353	-1.238
H17	-3.353	1.238
H18	-1.237	2.472

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3608	2.4051	2.7840	3.7274	4.2135	3.7177	2.4784	1.4167	2.4362	1.0795	2.1193	3.3743	3.8635	4.5889	5.2921	4.5947	2.7013
C2	1.3608		1.4126	2.4051	4.2135	5.0317	4.8293	3.7177	2.4147	2.7971	2.1220	1.0786	2.1591	3.3890	4.8408	6.0866	5.7921	4.0559
C3	2.4051	1.4126		1.3608	3.7177	4.8293	5.0317	4.2135	2.7971	2.4147	3.3890	2.1591	1.0786	2.1220	4.0559	5.7921	6.0866	4.8408
C4	2.7840	2.4051	1.3608		2.4784	3.7177	4.2135	3.7274	2.4362	1.4167	3.8635	3.3743	2.1193	1.0795	2.7013	4.5947	5.2921	4.5889
C5	3.7274	4.2135	3.7177	2.4784		1.3608	2.4051	2.7840	2.4362	1.4167	4.5889	5.2921	4.5947	2.7013	1.0795	2.1193	3.3743	3.8635
C6	4.2135	5.0317	4.8293	3.7177	1.3608		1.4126	2.4051	2.7971	2.4147	4.8408	6.0866	5.7921	4.0559	2.1220	1.0786	2.1591	3.3890
C7	3.7177	4.8293	5.0317	4.2135	2.4051	1.4126		1.3608	2.4147	2.7971	4.0559	5.7921	6.0866	4.8408	3.3890	2.1591	1.0786	2.1220
C8	2.4784	3.7177	4.2135	3.7274	2.7840	2.4051	1.3608		1.4167	2.4362	2.7013	4.5947	5.2921	4.5889	3.8635	3.3743	2.1193	1.0795
C9	1.4167	2.4147	2.7971	2.4362	2.4362	2.7971	2.4147	1.4167		1.4110	2.1561	3.3950	3.8756	3.4093	3.4093	3.8756	3.3950	2.1561
C10	2.4362	2.7971	2.4147	1.4167	1.4167	2.4147	2.7971	2.4362	1.4110		3.4093	3.8756	3.3950	2.1561	2.1561	3.3950	3.8756	3.4093
H11	1.0795	2.1220	3.3890	3.8635	4.5889	4.8408	4.0559	2.7013	2.1561	3.4093		2.4491	4.2708	4.9430	5.5276	5.9017	4.7527	2.4740
H12	2.1193	1.0786	2.1591	3.3743	5.2921	6.0866	5.7921	4.5947	3.3950	3.8756	2.4491		2.4765	4.2708	5.9017	7.1486	6.7059	4.7527
H13	3.3743	2.1591	1.0786	2.1193	4.5947	5.7921	6.0866	5.2921	3.8756	3.3950	4.2708	2.4765		2.4491	4.7527	6.7059	7.1486	5.9017
H14	3.8635	3.3890	2.1220	1.0795	2.7013	4.0559	4.8408	4.5889	3.4093	2.1561	4.9430	4.2708	2.4491		2.4740	4.7527	5.9017	5.5276
H15	4.5889	4.8408	4.0559	2.7013	1.0795	2.1220	3.3890	3.8635	3.4093	2.1561	5.5276	5.9017	4.7527	2.4740		2.4491	4.2708	4.9430
H16	5.2921	6.0866	5.7921	4.5947	2.1193	1.0786	2.1591	3.3743	3.8756	3.3950	5.9017	7.1486	6.7059	4.7527	2.4491		2.4765	4.2708
H17	4.5947	5.7921	6.0866	5.2921	3.3743	2.1591	1.0786	2.1193	3.3950	3.8756	4.7527	6.7059	7.1486	5.9017	4.2708	2.4765		2.4491
H18	2.7013	4.0559	4.8408	4.5889	3.8635	3.3890	2.1220	1.0795	2.1561	3.4093	2.4740	4.7527	5.9017	5.5276	4.9430	4.2708	2.4491

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.256	C1	C2	H12	120.194
C1	C9	C8	122.030	C1	C9	C10	118.985
C2	C1	C9	120.759	C2	C1	H11	120.375
C2	C3	C4	120.256	C2	C3	H13	119.549
C3	C2	H12	119.549	C3	C4	C10	120.759
C3	C4	H14	120.375	C4	C3	H13	120.194
C4	C10	C5	122.030	C4	C10	C9	118.985
C5	C6	C7	120.256	C5	C6	H16	120.194
C5	C10	C9	118.985	C6	C5	C10	120.759
C6	C5	H15	120.375	C6	C7	C8	120.256
C6	C7	H17	119.549	C7	C6	H16	119.549
C7	C8	C9	120.759	C7	C8	H18	120.375
C8	C7	H17	120.194	C8	C9	C10	118.985
C9	C1	H11	118.867	C9	C8	H18	118.867
C10	C4	H14	118.867	C10	C5	H15	118.867

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)