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(2df,p)

	hartrees
Energy at 0K	-385.009843
Energy at 298.15K	-385.018334
HF Energy	-383.390320
Nuclear repulsion energy	459.736922

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3284	3284	0.00
2	A_g	3256	3256	0.00
3	A_g	1667	1667	0.00
4	A_g	1521	1521	0.00
5	A_g	1452	1452	0.00
6	A_g	1207	1207	0.00
7	A_g	1064	1064	0.00
8	A_g	790	790	0.00
9	A_g	523	523	0.00
10	A_u	989	989	0.00
11	A_u	872	872	0.00
12	A_u	647	647	0.00
13	A_u	194	194	0.00
14	B_1g	965	965	0.00
15	B_1g	754	754	0.00
16	B_1g	405	405	0.00
17	B_1u	3271	3271	35.25
18	B_1u	3251	3251	4.19
19	B_1u	1689	1689	5.21
20	B_1u	1438	1438	5.70
21	B_1u	1310	1310	7.78
22	B_1u	1165	1165	2.07
23	B_1u	813	813	0.20
24	B_1u	364	364	0.99
25	B_2g	996	996	0.00
26	B_2g	906	906	0.00
27	B_2g	776	776	0.00
28	B_2g	483	483	0.00
29	B_2u	3284	3284	25.44
30	B_2u	3254	3254	0.12
31	B_2u	1583	1583	8.78
32	B_2u	1410	1410	1.62
33	B_2u	1248	1248	1.11
34	B_2u	1178	1178	1.74
35	B_2u	1046	1046	3.51
36	B_2u	630	630	4.61
37	B_3g	3270	3270	0.00
38	B_3g	3250	3250	0.00
39	B_3g	1726	1726	0.00
40	B_3g	1518	1518	0.00
41	B_3g	1284	1284	0.00
42	B_3g	1196	1196	0.00
43	B_3g	952	952	0.00
44	B_3g	519	519	0.00
45	B_3u	976	976	1.66
46	B_3u	824	824	92.55
47	B_3u	496	496	14.47
48	B_3u	176	176	1.81

Unscaled Zero Point Vibrational Energy (zpe) 32934.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32934.9 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(2df,p)

A	B	C
0.10517	0.04148	0.02975

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

Geometric Data calculated at MP3=FULL/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.239	1.395
C2	2.420	0.707
C3	2.420	-0.707
C4	1.239	-1.395
C5	-1.239	-1.395
C6	-2.420	-0.707
C7	-2.420	0.707
C8	-1.239	1.395
C9	0.000	0.707
C10	0.000	-0.707
H11	1.232	2.476
H12	3.359	1.240
H13	3.359	-1.240
H14	1.232	-2.476
H15	-1.232	-2.476
H16	-3.359	-1.240
H17	-3.359	1.240
H18	-1.232	2.476

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3661	2.4107	2.7894	3.7317	4.2201	3.7234	2.4789	1.4174	2.4401	1.0813	2.1255	3.3819	3.8707	4.5925	5.3002	4.6014	2.6977
C2	1.3661		1.4144	2.4107	4.2201	5.0423	4.8398	3.7234	2.4199	2.8030	2.1306	1.0801	2.1623	3.3976	4.8446	6.0986	5.8038	4.0578
C3	2.4107	1.4144		1.3661	3.7234	4.8398	5.0423	4.2201	2.8030	2.4199	3.3976	2.1623	1.0801	2.1306	4.0578	5.8038	6.0986	4.8446
C4	2.7894	2.4107	1.3661		2.4789	3.7234	4.2201	3.7317	2.4401	1.4174	3.8707	3.3819	2.1255	1.0813	2.6977	4.6014	5.3002	4.5925
C5	3.7317	4.2201	3.7234	2.4789		1.3661	2.4107	2.7894	2.4401	1.4174	4.5925	5.3002	4.6014	2.6977	1.0813	2.1255	3.3819	3.8707
C6	4.2201	5.0423	4.8398	3.7234	1.3661		1.4144	2.4107	2.8030	2.4199	4.8446	6.0986	5.8038	4.0578	2.1306	1.0801	2.1623	3.3976
C7	3.7234	4.8398	5.0423	4.2201	2.4107	1.4144		1.3661	2.4199	2.8030	4.0578	5.8038	6.0986	4.8446	3.3976	2.1623	1.0801	2.1306
C8	2.4789	3.7234	4.2201	3.7317	2.7894	2.4107	1.3661		1.4174	2.4401	2.6977	4.6014	5.3002	4.5925	3.8707	3.3819	2.1255	1.0813
C9	1.4174	2.4199	2.8030	2.4401	2.4401	2.8030	2.4199	1.4174		1.4144	2.1556	3.4014	3.8830	3.4133	3.4133	3.8830	3.4014	2.1556
C10	2.4401	2.8030	2.4199	1.4174	1.4174	2.4199	2.8030	2.4401	1.4144		3.4133	3.8830	3.4014	2.1556	2.1556	3.4014	3.8830	3.4133
H11	1.0813	2.1306	3.3976	3.8707	4.5925	4.8446	4.0578	2.6977	2.1556	3.4133		2.4601	4.2821	4.9520	5.5312	5.9069	4.7548	2.4642
H12	2.1255	1.0801	2.1623	3.3819	5.3002	6.0986	5.8038	4.6014	3.4014	3.8830	2.4601		2.4806	4.2821	5.9069	7.1620	6.7186	4.7548
H13	3.3819	2.1623	1.0801	2.1255	4.6014	5.8038	6.0986	5.3002	3.8830	3.4014	4.2821	2.4806		2.4601	4.7548	6.7186	7.1620	5.9069
H14	3.8707	3.3976	2.1306	1.0813	2.6977	4.0578	4.8446	4.5925	3.4133	2.1556	4.9520	4.2821	2.4601		2.4642	4.7548	5.9069	5.5312
H15	4.5925	4.8446	4.0578	2.6977	1.0813	2.1306	3.3976	3.8707	3.4133	2.1556	5.5312	5.9069	4.7548	2.4642		2.4601	4.2821	4.9520
H16	5.3002	6.0986	5.8038	4.6014	2.1255	1.0801	2.1623	3.3819	3.8830	3.4014	5.9069	7.1620	6.7186	4.7548	2.4601		2.4806	4.2821
H17	4.6014	5.8038	6.0986	5.3002	3.3819	2.1623	1.0801	2.1255	3.4014	3.8830	4.7548	6.7186	7.1620	5.9069	4.2821	2.4806		2.4601
H18	2.6977	4.0578	4.8446	4.5925	3.8707	3.3976	2.1306	1.0813	2.1556	3.4133	2.4642	4.7548	5.9069	5.5312	4.9520	4.2821	2.4601

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.216	C1	C2	H12	120.209
C1	C9	C8	121.969	C1	C9	C10	119.015
C2	C1	C9	120.769	C2	C1	H11	120.606
C2	C3	C4	120.216	C2	C3	H13	119.575
C3	C2	H12	119.575	C3	C4	C10	120.769
C3	C4	H14	120.606	C4	C3	H13	120.209
C4	C10	C5	121.969	C4	C10	C9	119.015
C5	C6	C7	120.216	C5	C6	H16	120.209
C5	C10	C9	119.015	C6	C5	C10	120.769
C6	C5	H15	120.606	C6	C7	C8	120.216
C6	C7	H17	119.575	C7	C6	H16	119.575
C7	C8	C9	120.769	C7	C8	H18	120.606
C8	C7	H17	120.209	C8	C9	C10	119.015
C9	C1	H11	118.625	C9	C8	H18	118.625
C10	C4	H14	118.625	C10	C5	H15	118.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)