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	-384.131433
Energy at 298.15K
HF Energy	-383.215935
Nuclear repulsion energy	453.257468

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	3206	3206	0.00
2	A_g	3169	3169	0.00
3	A_g	1645	1645	0.00
4	A_g	1521	1521	0.00
5	A_g	1422	1422	0.00
6	A_g	1231	1231	0.00
7	A_g	1054	1054	0.00
8	A_g	783	783	0.00
9	A_g	525	525	0.00
10	A_u	843	843	0.00
11	A_u	791	791	0.00
12	A_u	489	489	0.00
13	A_u	181	181	0.00
14	B_1g	869	869	0.00
15	B_1g	694	694	0.00
16	B_1g	366	366	0.00
17	B_1u	3187	3187	68.31
18	B_1u	3164	3164	17.66
19	B_1u	1668	1668	4.89
20	B_1u	1451	1451	4.51
21	B_1u	1321	1321	8.14
22	B_1u	1179	1179	1.92
23	B_1u	821	821	0.03
24	B_1u	371	371	0.90
25	B_2g	876	876	0.00
26	B_2g	799	799	0.00
27	B_2g	435	435	0.00
28	B_2g	163i	163i	0.00
29	B_2u	3204	3204	67.67
30	B_2u	3166	3166	0.55
31	B_2u	1565	1565	8.25
32	B_2u	1399	1399	1.68
33	B_2u	1251	1251	0.36
34	B_2u	1183	1183	3.24
35	B_2u	1032	1032	2.86
36	B_2u	644	644	3.90
37	B_3g	3187	3187	0.00
38	B_3g	3163	3163	0.00
39	B_3g	1703	1703	0.00
40	B_3g	1518	1518	0.00
41	B_3g	1300	1300	0.00
42	B_3g	1207	1207	0.00
43	B_3g	964	964	0.00
44	B_3g	527	527	0.00
45	B_3u	869	869	2.03
46	B_3u	740	740	144.29
47	B_3u	440	440	10.00
48	B_3u	163	163	2.04

Unscaled Zero Point Vibrational Energy (zpe) 31559.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 31559.3 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
0.10220	0.04030	0.02890

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	1.258	1.416
C2	2.455	0.718
C3	2.455	-0.718
C4	1.258	-1.416
C5	-1.258	-1.416
C6	-2.455	-0.718
C7	-2.455	0.718
C8	-1.258	1.416
C9	0.000	0.717
C10	0.000	-0.717
H11	1.253	2.508
H12	3.405	1.253
H13	3.405	-1.253
H14	1.253	-2.508
H15	-1.253	-2.508
H16	-3.405	-1.253
H17	-3.405	1.253
H18	-1.253	2.508

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3859	2.4463	2.8313	3.7874	4.2822	3.7780	2.5156	1.4388	2.4759	1.0927	2.1536	3.4258	3.9240	4.6584	5.3730	4.6659	2.7382
C2	1.3859		1.4353	2.4463	4.2822	5.1158	4.9103	3.7780	2.4552	2.8436	2.1569	1.0908	2.1882	3.4427	4.9149	6.1830	5.8849	4.1178
C3	2.4463	1.4353		1.3859	3.7780	4.9103	5.1158	4.2822	2.8436	2.4552	3.4427	2.1882	1.0908	2.1569	4.1178	5.8849	6.1830	4.9149
C4	2.8313	2.4463	1.3859		2.5156	3.7780	4.2822	3.7874	2.4759	1.4388	3.9240	3.4258	2.1536	1.0927	2.7382	4.6659	5.3730	4.6584
C5	3.7874	4.2822	3.7780	2.5156		1.3859	2.4463	2.8313	2.4759	1.4388	4.6584	5.3730	4.6659	2.7382	1.0927	2.1536	3.4258	3.9240
C6	4.2822	5.1158	4.9103	3.7780	1.3859		1.4353	2.4463	2.8436	2.4552	4.9149	6.1830	5.8849	4.1178	2.1569	1.0908	2.1882	3.4427
C7	3.7780	4.9103	5.1158	4.2822	2.4463	1.4353		1.3859	2.4552	2.8436	4.1178	5.8849	6.1830	4.9149	3.4427	2.1882	1.0908	2.1569
C8	2.5156	3.7780	4.2822	3.7874	2.8313	2.4463	1.3859		1.4388	2.4759	2.7382	4.6659	5.3730	4.6584	3.9240	3.4258	2.1536	1.0927
C9	1.4388	2.4552	2.8436	2.4759	2.4759	2.8436	2.4552	1.4388		1.4340	2.1860	3.4473	3.9343	3.4601	3.4601	3.9343	3.4473	2.1860
C10	2.4759	2.8436	2.4552	1.4388	1.4388	2.4552	2.8436	2.4759	1.4340		3.4601	3.9343	3.4473	2.1860	2.1860	3.4473	3.9343	3.4601
H11	1.0927	2.1569	3.4427	3.9240	4.6584	4.9149	4.1178	2.7382	2.1860	3.4601		2.4915	4.3340	5.0166	5.6076	5.9875	4.8242	2.5058
H12	2.1536	1.0908	2.1882	3.4258	5.3730	6.1830	5.8849	4.6659	3.4473	3.9343	2.4915		2.5070	4.3340	5.9875	7.2573	6.8106	4.8242
H13	3.4258	2.1882	1.0908	2.1536	4.6659	5.8849	6.1830	5.3730	3.9343	3.4473	4.3340	2.5070		2.4915	4.8242	6.8106	7.2573	5.9875
H14	3.9240	3.4427	2.1569	1.0927	2.7382	4.1178	4.9149	4.6584	3.4601	2.1860	5.0166	4.3340	2.4915		2.5058	4.8242	5.9875	5.6076
H15	4.6584	4.9149	4.1178	2.7382	1.0927	2.1569	3.4427	3.9240	3.4601	2.1860	5.6076	5.9875	4.8242	2.5058		2.4915	4.3340	5.0166
H16	5.3730	6.1830	5.8849	4.6659	2.1536	1.0908	2.1882	3.4258	3.9343	3.4473	5.9875	7.2573	6.8106	4.8242	2.4915		2.5070	4.3340
H17	4.6659	5.8849	6.1830	5.3730	3.4258	2.1882	1.0908	2.1536	3.4473	3.9343	4.8242	6.8106	7.2573	5.9875	4.3340	2.5070		2.4915
H18	2.7382	4.1178	4.9149	4.6584	3.9240	3.4427	2.1569	1.0927	2.1860	3.4601	2.5058	4.8242	5.9875	5.6076	5.0166	4.3340	2.4915

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.241	C1	C2	H12	120.337
C1	C9	C8	121.901	C1	C9	C10	119.050
C2	C1	C9	120.710	C2	C1	H11	120.498
C2	C3	C4	120.241	C2	C3	H13	119.422
C3	C2	H12	119.422	C3	C4	C10	120.710
C3	C4	H14	120.498	C4	C3	H13	120.337
C4	C10	C5	121.901	C4	C10	C9	119.050
C5	C6	C7	120.241	C5	C6	H16	120.337
C5	C10	C9	119.050	C6	C5	C10	120.710
C6	C5	H15	120.498	C6	C7	C8	120.241
C6	C7	H17	119.422	C7	C6	H16	119.422
C7	C8	C9	120.710	C7	C8	H18	120.498
C8	C7	H17	120.337	C8	C9	C10	119.050
C9	C1	H11	118.792	C9	C8	H18	118.792
C10	C4	H14	118.792	C10	C5	H15	118.792

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)