CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-384.650098
Energy at 298.15K	-384.657933
HF Energy	-383.353252
Nuclear repulsion energy	457.511464

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3254	3054	0.00
2	A_g	3226	3028	0.00
3	A_g	1687	1583	0.00
4	A_g	1536	1442	0.00
5	A_g	1458	1368	0.00
6	A_g	1225	1150	0.00
7	A_g	1075	1009	0.00
8	A_g	796	747	0.00
9	A_g	527	494	0.00
10	A_u	883	828	0.00
11	A_u	824	773	0.00
12	A_u	515	483	0.00
13	A_u	186	175	0.00
14	B_1g	903	848	0.00
15	B_1g	722	678	0.00
16	B_1g	378	355	0.00
17	B_1u	3241	3042	50.59
18	B_1u	3221	3024	9.02
19	B_1u	1706	1601	5.54
20	B_1u	1452	1363	5.68
21	B_1u	1322	1241	8.25
22	B_1u	1181	1108	2.42
23	B_1u	819	768	0.15
24	B_1u	367	344	1.06
25	B_2g	913	857	0.00
26	B_2g	835	783	0.00
27	B_2g	450	422	0.00
28	B_2g	331	310	0.00
29	B_2u	3254	3054	44.59
30	B_2u	3223	3025	0.24
31	B_2u	1598	1500	8.60
32	B_2u	1427	1339	2.06
33	B_2u	1257	1180	1.02
34	B_2u	1187	1114	2.54
35	B_2u	1054	989	3.50
36	B_2u	638	599	4.53
37	B_3g	3240	3041	0.00
38	B_3g	3220	3022	0.00
39	B_3g	1744	1637	0.00
40	B_3g	1534	1440	0.00
41	B_3g	1294	1215	0.00
42	B_3g	1209	1134	0.00
43	B_3g	955	897	0.00
44	B_3g	524	492	0.00
45	B_3u	907	851	0.01
46	B_3u	779	731	124.89
47	B_3u	464	435	12.38
48	B_3u	170	159	1.98

Unscaled Zero Point Vibrational Energy (zpe) 32351.0 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 30364.6 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 MP3/6-31G*

A	B	C
0.10412	0.04109	0.02946

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

Geometric Data calculated at MP3/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.245	1.402
C2	2.431	0.710
C3	2.431	-0.710
C4	1.245	-1.402
C5	-1.245	-1.402
C6	-2.431	-0.710
C7	-2.431	0.710
C8	-1.245	1.402
C9	0.000	0.710
C10	0.000	-0.710
H11	1.241	2.490
H12	3.376	1.246
H13	3.376	-1.246
H14	1.241	-2.490
H15	-1.241	-2.490
H16	-3.376	-1.246
H17	-3.376	1.246
H18	-1.241	2.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3723	2.4222	2.8038	3.7505	4.2399	3.7408	2.4910	1.4247	2.4520	1.0877	2.1364	3.3986	3.8915	4.6179	5.3264	4.6243	2.7138
C2	1.3723		1.4208	2.4222	4.2399	5.0650	4.8616	3.7408	2.4308	2.8155	2.1405	1.0865	2.1727	3.4142	4.8704	6.1277	5.8316	4.0800
C3	2.4222	1.4208		1.3723	3.7408	4.8616	5.0650	4.2399	2.8155	2.4308	3.4142	2.1727	1.0865	2.1405	4.0800	5.8316	6.1277	4.8704
C4	2.8038	2.4222	1.3723		2.4910	3.7408	4.2399	3.7505	2.4520	1.4247	3.8915	3.3986	2.1364	1.0877	2.7138	4.6243	5.3264	4.6179
C5	3.7505	4.2399	3.7408	2.4910		1.3723	2.4222	2.8038	2.4520	1.4247	4.6179	5.3264	4.6243	2.7138	1.0877	2.1364	3.3986	3.8915
C6	4.2399	5.0650	4.8616	3.7408	1.3723		1.4208	2.4222	2.8155	2.4308	4.8704	6.1277	5.8316	4.0800	2.1405	1.0865	2.1727	3.4142
C7	3.7408	4.8616	5.0650	4.2399	2.4222	1.4208		1.3723	2.4308	2.8155	4.0800	5.8316	6.1277	4.8704	3.4142	2.1727	1.0865	2.1405
C8	2.4910	3.7408	4.2399	3.7505	2.8038	2.4222	1.3723		1.4247	2.4520	2.7138	4.6243	5.3264	4.6179	3.8915	3.3986	2.1364	1.0877
C9	1.4247	2.4308	2.8155	2.4520	2.4520	2.8155	2.4308	1.4247		1.4205	2.1693	3.4184	3.9019	3.4320	3.4320	3.9019	3.4184	2.1693
C10	2.4520	2.8155	2.4308	1.4247	1.4247	2.4308	2.8155	2.4520	1.4205		3.4320	3.9019	3.4184	2.1693	2.1693	3.4184	3.9019	3.4320
H11	1.0877	2.1405	3.4142	3.8915	4.6179	4.8704	4.0800	2.7138	2.1693	3.4320		2.4713	4.3028	4.9793	5.5633	5.9388	4.7816	2.4815
H12	2.1364	1.0865	2.1727	3.3986	5.3264	6.1277	5.8316	4.6243	3.4184	3.9019	2.4713		2.4917	4.3028	5.9388	7.1974	6.7524	4.7816
H13	3.3986	2.1727	1.0865	2.1364	4.6243	5.8316	6.1277	5.3264	3.9019	3.4184	4.3028	2.4917		2.4713	4.7816	6.7524	7.1974	5.9388
H14	3.8915	3.4142	2.1405	1.0877	2.7138	4.0800	4.8704	4.6179	3.4320	2.1693	4.9793	4.3028	2.4713		2.4815	4.7816	5.9388	5.5633
H15	4.6179	4.8704	4.0800	2.7138	1.0877	2.1405	3.4142	3.8915	3.4320	2.1693	5.5633	5.9388	4.7816	2.4815		2.4713	4.3028	4.9793
H16	5.3264	6.1277	5.8316	4.6243	2.1364	1.0865	2.1727	3.3986	3.9019	3.4184	5.9388	7.1974	6.7524	4.7816	2.4713		2.4917	4.3028
H17	4.6243	5.8316	6.1277	5.3264	3.3986	2.1727	1.0865	2.1364	3.4184	3.9019	4.7816	6.7524	7.1974	5.9388	4.3028	2.4917		2.4713
H18	2.7138	4.0800	4.8704	4.6179	3.8915	3.4142	2.1405	1.0877	2.1693	3.4320	2.4815	4.7816	5.9388	5.5633	4.9793	4.3028	2.4713

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.258	C1	C2	H12	120.216
C1	C9	C8	121.910	C1	C9	C10	119.045
C2	C1	C9	120.696	C2	C1	H11	120.507
C2	C3	C4	120.258	C2	C3	H13	119.525
C3	C2	H12	119.525	C3	C4	C10	120.696
C3	C4	H14	120.507	C4	C3	H13	120.216
C4	C10	C5	121.910	C4	C10	C9	119.045
C5	C6	C7	120.258	C5	C6	H16	120.216
C5	C10	C9	119.045	C6	C5	C10	120.696
C6	C5	H15	120.507	C6	C7	C8	120.258
C6	C7	H17	119.525	C7	C6	H16	119.525
C7	C8	C9	120.696	C7	C8	H18	120.507
C8	C7	H17	120.216	C8	C9	C10	119.045
C9	C1	H11	118.796	C9	C8	H18	118.796
C10	C4	H14	118.796	C10	C5	H15	118.796

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)