CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-384.729245
Energy at 298.15K
HF Energy	-383.367480
Nuclear repulsion energy	458.123626

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3278	3063	0.00
2	A_g	3248	3035	0.00
3	A_g	1650	1542	0.00
4	A_g	1523	1423	0.00
5	A_g	1473	1376	0.00
6	A_g	1209	1130	0.00
7	A_g	1071	1000	0.00
8	A_g	783	731	0.00
9	A_g	523	489	0.00
10	A_u	888	830	0.00
11	A_u	825	771	0.00
12	A_u	479	448	0.00
13	A_u	182	170	0.00
14	B_1g	897	838	0.00
15	B_1g	718	671	0.00
16	B_1g	369	345	0.00
17	B_1u	3264	3050	43.96
18	B_1u	3244	3031	13.35
19	B_1u	1667	1558	4.03
20	B_1u	1444	1350	5.90
21	B_1u	1310	1224	9.55
22	B_1u	1167	1090	1.53
23	B_1u	815	762	0.00
24	B_1u	361	338	0.93
25	B_2g	919	859	0.00
26	B_2g	834	780	0.00
27	B_2g	440	411	0.00
28	B_2g	114i	107i	0.00
29	B_2u	3277	3062	42.54
30	B_2u	3246	3033	0.00
31	B_2u	1590	1486	6.61
32	B_2u	1498	1400	1.20
33	B_2u	1277	1193	2.21
34	B_2u	1207	1128	0.39
35	B_2u	1059	990	3.72
36	B_2u	632	590	3.62
37	B_3g	3264	3050	0.00
38	B_3g	3243	3030	0.00
39	B_3g	1715	1602	0.00
40	B_3g	1519	1419	0.00
41	B_3g	1286	1202	0.00
42	B_3g	1193	1115	0.00
43	B_3g	945	883	0.00
44	B_3g	515	481	0.00
45	B_3u	899	840	0.08
46	B_3u	772	721	109.06
47	B_3u	450	420	8.87
48	B_3u	168	157	1.79

Unscaled Zero Point Vibrational Energy (zpe) 32109.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 30003.5 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=FULL/6-31G**

A	B	C
0.10428	0.04123	0.02955

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.240	1.402
C2	2.429	0.706
C3	2.429	-0.706
C4	1.240	-1.402
C5	-1.240	-1.402
C6	-2.429	-0.706
C7	-2.429	0.706
C8	-1.240	1.402
C9	0.000	0.715
C10	0.000	-0.715
H11	1.238	2.485
H12	3.369	1.242
H13	3.369	-1.242
H14	1.238	-2.485
H15	-1.238	-2.485
H16	-3.369	-1.242
H17	-3.369	1.242
H18	-1.238	2.485

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3775	2.4203	2.8034	3.7426	4.2311	3.7338	2.4795	1.4171	2.4533	1.0834	2.1349	3.3944	3.8868	4.6094	5.3129	4.6111	2.7042
C2	1.3775		1.4127	2.4203	4.2311	5.0588	4.8576	3.7338	2.4288	2.8143	2.1406	1.0818	2.1633	3.4064	4.8611	6.1161	5.8221	4.0754
C3	2.4203	1.4127		1.3775	3.7338	4.8576	5.0588	4.2311	2.8143	2.4288	3.4064	2.1633	1.0818	2.1406	4.0754	5.8221	6.1161	4.8611
C4	2.8034	2.4203	1.3775		2.4795	3.7338	4.2311	3.7426	2.4533	1.4171	3.8868	3.3944	2.1349	1.0834	2.7042	4.6111	5.3129	4.6094
C5	3.7426	4.2311	3.7338	2.4795		1.3775	2.4203	2.8034	2.4533	1.4171	4.6094	5.3129	4.6111	2.7042	1.0834	2.1349	3.3944	3.8868
C6	4.2311	5.0588	4.8576	3.7338	1.3775		1.4127	2.4203	2.8143	2.4288	4.8611	6.1161	5.8221	4.0754	2.1406	1.0818	2.1633	3.4064
C7	3.7338	4.8576	5.0588	4.2311	2.4203	1.4127		1.3775	2.4288	2.8143	4.0754	5.8221	6.1161	4.8611	3.4064	2.1633	1.0818	2.1406
C8	2.4795	3.7338	4.2311	3.7426	2.8034	2.4203	1.3775		1.4171	2.4533	2.7042	4.6111	5.3129	4.6094	3.8868	3.3944	2.1349	1.0834
C9	1.4171	2.4288	2.8143	2.4533	2.4533	2.8143	2.4288	1.4171		1.4306	2.1598	3.4096	3.8960	3.4315	3.4315	3.8960	3.4096	2.1598
C10	2.4533	2.8143	2.4288	1.4171	1.4171	2.4288	2.8143	2.4533	1.4306		3.4315	3.8960	3.4096	2.1598	2.1598	3.4096	3.8960	3.4315
H11	1.0834	2.1406	3.4064	3.8868	4.6094	4.8611	4.0754	2.7042	2.1598	3.4315		2.4668	4.2932	4.9702	5.5528	5.9256	4.7714	2.4759
H12	2.1349	1.0818	2.1633	3.3944	5.3129	6.1161	5.8221	4.6111	3.4096	3.8960	2.4668		2.4842	4.2932	5.9256	7.1807	6.7373	4.7714
H13	3.3944	2.1633	1.0818	2.1349	4.6111	5.8221	6.1161	5.3129	3.8960	3.4096	4.2932	2.4842		2.4668	4.7714	6.7373	7.1807	5.9256
H14	3.8868	3.4064	2.1406	1.0834	2.7042	4.0754	4.8611	4.6094	3.4315	2.1598	4.9702	4.2932	2.4668		2.4759	4.7714	5.9256	5.5528
H15	4.6094	4.8611	4.0754	2.7042	1.0834	2.1406	3.4064	3.8868	3.4315	2.1598	5.5528	5.9256	4.7714	2.4759		2.4668	4.2932	4.9702
H16	5.3129	6.1161	5.8221	4.6111	2.1349	1.0818	2.1633	3.3944	3.8960	3.4096	5.9256	7.1807	6.7373	4.7714	2.4668		2.4842	4.2932
H17	4.6111	5.8221	6.1161	5.3129	3.3944	2.1633	1.0818	2.1349	3.4096	3.8960	4.7714	6.7373	7.1807	5.9256	4.2932	2.4842		2.4668
H18	2.7042	4.0754	4.8611	4.6094	3.8868	3.4064	2.1406	1.0834	2.1598	3.4315	2.4759	4.7714	5.9256	5.5528	4.9702	4.2932	2.4668

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.320	C1	C2	H12	119.995
C1	C9	C8	122.054	C1	C9	C10	118.973
C2	C1	C9	120.707	C2	C1	H11	120.415
C2	C3	C4	120.320	C2	C3	H13	119.685
C3	C2	H12	119.685	C3	C4	C10	120.707
C3	C4	H14	120.415	C4	C3	H13	119.995
C4	C10	C5	122.054	C4	C10	C9	118.973
C5	C6	C7	120.320	C5	C6	H16	119.995
C5	C10	C9	118.973	C6	C5	C10	120.707
C6	C5	H15	120.415	C6	C7	C8	120.320
C6	C7	H17	119.685	C7	C6	H16	119.685
C7	C8	C9	120.707	C7	C8	H18	120.415
C8	C7	H17	119.995	C8	C9	C10	118.973
C9	C1	H11	118.878	C9	C8	H18	118.878
C10	C4	H14	118.878	C10	C5	H15	118.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)