CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-384.788698
Energy at 298.15K
HF Energy	-383.379541
Nuclear repulsion energy	457.731833

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3298	3073	0.00
2	A'	3298	3072	42.17
3	A'	3285	3060	52.42
4	A'	3284	3059	0.00
5	A'	3270	3047	0.00
6	A'	3268	3044	0.43
7	A'	3266	3042	8.49
8	A'	3264	3041	0.00
9	A'	1740	1621	0.00
10	A'	1700	1583	1.97
11	A'	1681	1566	0.00
12	A'	1597	1488	6.27
13	A'	1536	1431	0.00
14	A'	1534	1429	0.00
15	A'	1456	1357	4.04
16	A'	1456	1356	0.00
17	A'	1427	1330	0.29
18	A'	1318	1228	7.52
19	A'	1297	1209	0.00
20	A'	1255	1169	0.76
21	A'	1218	1135	0.00
22	A'	1204	1121	0.00
23	A'	1183	1102	2.25
24	A'	1177	1097	3.33
25	A'	1070	997	0.00
26	A'	1051	979	5.83
27	A'	955	890	0.00
28	A'	817	761	0.13
29	A'	793	739	0.00
30	A'	638	594	4.13
31	A'	526	490	0.00
32	A'	523	487	0.00
33	A'	366	341	1.31
34	A"	923	859	0.01
35	A"	919	856	0.00
36	A"	917	854	0.00
37	A"	893	832	0.00
38	A"	836	778	0.00
39	A"	822	766	0.00
40	A"	774	721	154.03
41	A"	719	670	0.00
42	A"	425	396	15.46
43	A"	401	373	0.00
44	A"	344	320	0.00
45	A"	262	244	0.00
46	A"	156	146	3.41
47	A"	56	52	0.00
48	A"	671i	625i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 31762.5 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 29589.9 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/6-31+G**

A	B	C
0.10423	0.04109	0.02947

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	1.247	1.403
C2	2.434	0.712
C3	2.434	-0.712
C4	1.247	-1.403
C5	-1.247	-1.403
C6	-2.434	-0.712
C7	-2.434	0.712
C8	-1.247	1.403
C9	0.000	0.710
C10	0.000	-0.710
H11	1.241	2.484
H12	3.374	1.244
H13	3.374	-1.244
H14	1.241	-2.484
H15	-1.241	-2.484
H16	-3.374	-1.244
H17	-3.374	1.244
H18	-1.241	2.484

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3736	2.4247	2.8055	3.7539	4.2452	3.7456	2.4943	1.4265	2.4536	1.0816	2.1329	3.3954	3.8871	4.6154	5.3255	4.6240	2.7134
C2	1.3736		1.4230	2.4247	4.2452	5.0719	4.8682	3.7456	2.4341	2.8189	2.1367	1.0803	2.1696	3.4112	4.8706	6.1285	5.8326	4.0806
C3	2.4247	1.4230		1.3736	3.7456	4.8682	5.0719	4.2452	2.8189	2.4341	3.4112	2.1696	1.0803	2.1367	4.0807	5.8326	6.1285	4.8706
C4	2.8055	2.4247	1.3736		2.4943	3.7456	4.2452	3.7540	2.4536	1.4265	3.8871	3.3954	2.1329	1.0816	2.7134	4.6240	5.3255	4.6154
C5	3.7539	4.2452	3.7456	2.4943		1.3736	2.4247	2.8055	2.4536	1.4265	4.6154	5.3255	4.6240	2.7134	1.0816	2.1329	3.3954	3.8871
C6	4.2452	5.0719	4.8682	3.7456	1.3736		1.4230	2.4247	2.8189	2.4341	4.8706	6.1285	5.8326	4.0807	2.1367	1.0803	2.1696	3.4112
C7	3.7456	4.8682	5.0719	4.2452	2.4247	1.4230		1.3736	2.4341	2.8190	4.0806	5.8326	6.1285	4.8706	3.4112	2.1696	1.0803	2.1367
C8	2.4943	3.7456	4.2452	3.7540	2.8055	2.4247	1.3736		1.4265	2.4537	2.7134	4.6240	5.3255	4.6154	3.8871	3.3954	2.1329	1.0816
C9	1.4265	2.4341	2.8189	2.4536	2.4536	2.8189	2.4341	1.4265		1.4206	2.1652	3.4161	3.8992	3.4273	3.4273	3.8992	3.4160	2.1652
C10	2.4536	2.8189	2.4341	1.4265	1.4265	2.4341	2.8190	2.4537	1.4206		3.4274	3.8992	3.4160	2.1652	2.1652	3.4161	3.8992	3.4274
H11	1.0816	2.1367	3.4112	3.8871	4.6154	4.8706	4.0806	2.7134	2.1652	3.4274		2.4673	4.2951	4.9687	5.5544	5.9331	4.7792	2.4827
H12	2.1329	1.0803	2.1696	3.3954	5.3255	6.1285	5.8326	4.6240	3.4161	3.8992	2.4673		2.4877	4.2951	5.9331	7.1922	6.7482	4.7792
H13	3.3954	2.1696	1.0803	2.1329	4.6240	5.8326	6.1285	5.3255	3.8992	3.4160	4.2951	2.4877		2.4673	4.7793	6.7483	7.1922	5.9331
H14	3.8871	3.4112	2.1367	1.0816	2.7134	4.0807	4.8706	4.6154	3.4273	2.1652	4.9687	4.2951	2.4673		2.4827	4.7793	5.9331	5.5544
H15	4.6154	4.8706	4.0807	2.7134	1.0816	2.1367	3.4112	3.8871	3.4273	2.1652	5.5544	5.9331	4.7793	2.4827		2.4673	4.2951	4.9687
H16	5.3255	6.1285	5.8326	4.6240	2.1329	1.0803	2.1696	3.3954	3.8992	3.4161	5.9331	7.1922	6.7483	4.7793	2.4673		2.4877	4.2951
H17	4.6240	5.8326	6.1285	5.3255	3.3954	2.1696	1.0803	2.1329	3.4160	3.8992	4.7792	6.7482	7.1922	5.9331	4.2951	2.4877		2.4673
H18	2.7134	4.0806	4.8706	4.6154	3.8871	3.4112	2.1367	1.0816	2.1652	3.4274	2.4827	4.7792	5.9331	5.5544	4.9687	4.2951	2.4673

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.214	C1	C2	H12	120.263
C1	C9	C8	121.920	C1	C9	C10	119.040
C2	C1	C9	120.746	C2	C1	H11	120.521
C2	C3	C4	120.214	C2	C3	H13	119.523
C3	C2	H12	119.523	C3	C4	C10	120.746
C3	C4	H14	120.521	C4	C3	H13	120.262
C4	C10	C5	121.922	C4	C10	C9	119.039
C5	C6	C7	120.214	C5	C6	H16	120.263
C5	C10	C9	119.039	C6	C5	C10	120.746
C6	C5	H15	120.521	C6	C7	C8	120.214
C6	C7	H17	119.523	C7	C6	H16	119.523
C7	C8	C9	120.746	C7	C8	H18	120.521
C8	C7	H17	120.263	C8	C9	C10	119.040
C9	C1	H11	118.733	C9	C8	H18	118.733
C10	C4	H14	118.733	C10	C5	H15	118.733

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)