CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-384.891638
Energy at 298.15K	-384.899879
HF Energy	-383.388307
Nuclear repulsion energy	458.194118

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3249	3069	0.00
2	A_g	3220	3041	0.00
3	A_g	1613	1524	0.00
4	A_g	1493	1410	0.00
5	A_g	1456	1375	0.00
6	A_g	1185	1119	0.00
7	A_g	1054	996	0.00
8	A_g	772	729	0.00
9	A_g	515	486	0.00
10	A_u	948	895	0.00
11	A_u	850	803	0.00
12	A_u	601	568	0.00
13	A_u	184	174	0.00
14	B_1g	923	871	0.00
15	B_1g	733	693	0.00
16	B_1g	386	364	0.00
17	B_1u	3236	3056	27.53
18	B_1u	3216	3037	6.82
19	B_1u	1631	1541	4.44
20	B_1u	1414	1336	7.40
21	B_1u	1288	1217	9.69
22	B_1u	1144	1080	1.70
23	B_1u	803	758	0.00
24	B_1u	355	335	0.86
25	B_2g	958	905	0.00
26	B_2g	876	828	0.00
27	B_2g	706	667	0.00
28	B_2g	465	439	0.00
29	B_2u	3248	3068	22.32
30	B_2u	3218	3040	0.02
31	B_2u	1557	1471	8.30
32	B_2u	1483	1401	1.48
33	B_2u	1264	1194	2.54
34	B_2u	1187	1121	0.34
35	B_2u	1045	987	4.30
36	B_2u	616	582	3.65
37	B_3g	3236	3056	0.00
38	B_3g	3215	3036	0.00
39	B_3g	1676	1583	0.00
40	B_3g	1486	1404	0.00
41	B_3g	1263	1193	0.00
42	B_3g	1173	1108	0.00
43	B_3g	932	880	0.00
44	B_3g	504	476	0.00
45	B_3u	932	880	1.11
46	B_3u	803	758	91.44
47	B_3u	476	450	12.91
48	B_3u	170	161	1.85

Unscaled Zero Point Vibrational Energy (zpe) 32377.9 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 30581.0 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 MP2/6-31G(2df,p)

A	B	C
0.10431	0.04126	0.02957

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.240	1.402
C2	2.428	0.708
C3	2.428	-0.708
C4	1.240	-1.402
C5	-1.240	-1.402
C6	-2.428	-0.708
C7	-2.428	0.708
C8	-1.240	1.402
C9	0.000	0.713
C10	0.000	-0.713
H11	1.232	2.488
H12	3.373	1.242
H13	3.373	-1.242
H14	1.232	-2.488
H15	-1.232	-2.488
H16	-3.373	-1.242
H17	-3.373	1.242
H18	-1.232	2.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3755	2.4214	2.8035	3.7435	4.2323	3.7337	2.4809	1.4189	2.4516	1.0860	2.1382	3.3961	3.8894	4.6089	5.3167	4.6158	2.7007
C2	1.3755		1.4165	2.4214	4.2323	5.0590	4.8567	3.7337	2.4284	2.8136	2.1440	1.0845	2.1665	3.4124	4.8595	6.1199	5.8254	4.0703
C3	2.4214	1.4165		1.3755	3.7337	4.8567	5.0590	4.2323	2.8136	2.4284	3.4124	2.1665	1.0845	2.1440	4.0703	5.8254	6.1199	4.8595
C4	2.8035	2.4214	1.3755		2.4809	3.7337	4.2323	3.7435	2.4516	1.4189	3.8894	3.3961	2.1382	1.0860	2.7007	4.6158	5.3167	4.6089
C5	3.7435	4.2323	3.7337	2.4809		1.3755	2.4214	2.8035	2.4516	1.4189	4.6089	5.3167	4.6158	2.7007	1.0860	2.1382	3.3961	3.8894
C6	4.2323	5.0590	4.8567	3.7337	1.3755		1.4165	2.4214	2.8136	2.4284	4.8595	6.1199	5.8254	4.0703	2.1440	1.0845	2.1665	3.4124
C7	3.7337	4.8567	5.0590	4.2323	2.4214	1.4165		1.3755	2.4284	2.8136	4.0703	5.8254	6.1199	4.8595	3.4124	2.1665	1.0845	2.1440
C8	2.4809	3.7337	4.2323	3.7435	2.8035	2.4214	1.3755		1.4189	2.4516	2.7007	4.6158	5.3167	4.6089	3.8894	3.3961	2.1382	1.0860
C9	1.4189	2.4284	2.8136	2.4516	2.4516	2.8136	2.4284	1.4189		1.4258	2.1607	3.4138	3.8980	3.4296	3.4296	3.8980	3.4138	2.1607
C10	2.4516	2.8136	2.4284	1.4189	1.4189	2.4284	2.8136	2.4516	1.4258		3.4296	3.8980	3.4138	2.1607	2.1607	3.4138	3.8980	3.4296
H11	1.0860	2.1440	3.4124	3.8894	4.6089	4.8595	4.0703	2.7007	2.1607	3.4296		2.4766	4.2998	4.9754	5.5524	5.9256	4.7706	2.4647
H12	2.1382	1.0845	2.1665	3.3961	5.3167	6.1199	5.8254	4.6158	3.4138	3.8980	2.4766		2.4832	4.2998	5.9256	7.1878	6.7452	4.7706
H13	3.3961	2.1665	1.0845	2.1382	4.6158	5.8254	6.1199	5.3167	3.8980	3.4138	4.2998	2.4832		2.4766	4.7706	6.7452	7.1878	5.9256
H14	3.8894	3.4124	2.1440	1.0860	2.7007	4.0703	4.8595	4.6089	3.4296	2.1607	4.9754	4.2998	2.4766		2.4647	4.7706	5.9256	5.5524
H15	4.6089	4.8595	4.0703	2.7007	1.0860	2.1440	3.4124	3.8894	3.4296	2.1607	5.5524	5.9256	4.7706	2.4647		2.4766	4.2998	4.9754
H16	5.3167	6.1199	5.8254	4.6158	2.1382	1.0845	2.1665	3.3961	3.8980	3.4138	5.9256	7.1878	6.7452	4.7706	2.4766		2.4832	4.2998
H17	4.6158	5.8254	6.1199	5.3167	3.3961	2.1665	1.0845	2.1382	3.4138	3.8980	4.7706	6.7452	7.1878	5.9256	4.2998	2.4832		2.4766
H18	2.7007	4.0703	4.8595	4.6089	3.8894	3.4124	2.1440	1.0860	2.1607	3.4296	2.4647	4.7706	5.9256	5.5524	4.9754	4.2998	2.4766

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.276	C1	C2	H12	120.264
C1	C9	C8	121.910	C1	C9	C10	119.045
C2	C1	C9	120.679	C2	C1	H11	120.703
C2	C3	C4	120.276	C2	C3	H13	119.460
C3	C2	H12	119.460	C3	C4	C10	120.679
C3	C4	H14	120.703	C4	C3	H13	120.264
C4	C10	C5	121.910	C4	C10	C9	119.045
C5	C6	C7	120.276	C5	C6	H16	120.264
C5	C10	C9	119.045	C6	C5	C10	120.679
C6	C5	H15	120.703	C6	C7	C8	120.276
C6	C7	H17	119.460	C7	C6	H16	119.460
C7	C8	C9	120.679	C7	C8	H18	120.703
C8	C7	H17	120.264	C8	C9	C10	119.045
C9	C1	H11	118.618	C9	C8	H18	118.618
C10	C4	H14	118.618	C10	C5	H15	118.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)