CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-384.925580
Energy at 298.15K
HF Energy	-383.416295
Nuclear repulsion energy	457.055426

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3056	0.00
2	A_g	3198	3029	0.00
3	A_g	1626	1540	0.00
4	A_g	1500	1421	0.00
5	A_g	1456	1379	0.00
6	A_g	1195	1132	0.00
7	A_g	1058	1002	0.00
8	A_g	775	734	0.00
9	A_g	519	492	0.00
10	A_u	822	778	0.00
11	A_u	784	742	0.00
12	A_u	393	372	0.00
13	A_u	175	166	0.00
14	B_1g	842	797	0.00
15	B_1g	691	655	0.00
16	B_1g	360	341	0.00
17	B_1u	3214	3044	47.94
18	B_1u	3194	3025	12.22
19	B_1u	1641	1554	4.84
20	B_1u	1421	1346	8.93
21	B_1u	1297	1228	9.80
22	B_1u	1153	1092	2.93
23	B_1u	809	766	0.02
24	B_1u	360	341	1.12
25	B_2g	859	813	0.00
26	B_2g	796	754	0.00
27	B_2g	423	400	0.00
28	B_2g	521i	494i	0.00
29	B_2u	3226	3055	43.31
30	B_2u	3196	3027	0.04
31	B_2u	1567	1484	9.29
32	B_2u	1484	1405	1.98
33	B_2u	1263	1196	3.74
34	B_2u	1192	1129	0.52
35	B_2u	1046	991	6.22
36	B_2u	627	594	3.73
37	B_3g	3213	3043	0.00
38	B_3g	3192	3023	0.00
39	B_3g	1689	1600	0.00
40	B_3g	1495	1416	0.00
41	B_3g	1270	1203	0.00
42	B_3g	1176	1113	0.00
43	B_3g	937	887	0.00
44	B_3g	511	484	0.00
45	B_3u	843	798	2.96
46	B_3u	742	702	146.75
47	B_3u	434	411	15.31
48	B_3u	164	155	3.16

Unscaled Zero Point Vibrational Energy (zpe) 31264.4 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 29610.5 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/6-311G*

A	B	C
0.10383	0.04105	0.02942

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.404
C2	2.434	0.708
C3	2.434	-0.708
C4	1.242	-1.404
C5	-1.242	-1.404
C6	-2.434	-0.708
C7	-2.434	0.708
C8	-1.242	1.404
C9	0.000	0.717
C10	0.000	-0.717
H11	1.242	2.493
H12	3.378	1.247
H13	3.378	-1.247
H14	1.242	-2.493
H15	-1.242	-2.493
H16	-3.378	-1.247
H17	-3.378	1.247
H18	-1.242	2.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3807	2.4253	2.8088	3.7498	4.2398	3.7418	2.4843	1.4197	2.4581	1.0883	2.1415	3.4045	3.8971	4.6217	5.3267	4.6227	2.7125
C2	1.3807		1.4154	2.4253	4.2398	5.0700	4.8684	3.7418	2.4342	2.8204	2.1463	1.0868	2.1704	3.4151	4.8745	6.1319	5.8370	4.0871
C3	2.4253	1.4154		1.3807	3.7418	4.8684	5.0700	4.2398	2.8204	2.4342	3.4151	2.1704	1.0868	2.1463	4.0871	5.8370	6.1319	4.8745
C4	2.8088	2.4253	1.3807		2.4843	3.7418	4.2398	3.7498	2.4581	1.4197	3.8971	3.4045	2.1415	1.0883	2.7125	4.6227	5.3267	4.6217
C5	3.7498	4.2398	3.7418	2.4843		1.3807	2.4253	2.8088	2.4581	1.4197	4.6217	5.3267	4.6227	2.7125	1.0883	2.1415	3.4045	3.8971
C6	4.2398	5.0700	4.8684	3.7418	1.3807		1.4154	2.4253	2.8204	2.4342	4.8745	6.1319	5.8370	4.0871	2.1463	1.0868	2.1704	3.4151
C7	3.7418	4.8684	5.0700	4.2398	2.4253	1.4154		1.3807	2.4342	2.8204	4.0871	5.8370	6.1319	4.8745	3.4151	2.1704	1.0868	2.1463
C8	2.4843	3.7418	4.2398	3.7498	2.8088	2.4253	1.3807		1.4197	2.4581	2.7125	4.6227	5.3267	4.6217	3.8971	3.4045	2.1415	1.0883
C9	1.4197	2.4342	2.8204	2.4581	2.4581	2.8204	2.4342	1.4197		1.4336	2.1674	3.4192	3.9072	3.4416	3.4416	3.9072	3.4192	2.1674
C10	2.4581	2.8204	2.4342	1.4197	1.4197	2.4342	2.8204	2.4581	1.4336		3.4416	3.9072	3.4192	2.1674	2.1674	3.4192	3.9072	3.4416
H11	1.0883	2.1463	3.4151	3.8971	4.6217	4.8745	4.0871	2.7125	2.1674	3.4416		2.4723	4.3063	4.9854	5.5704	5.9441	4.7854	2.4849
H12	2.1415	1.0868	2.1704	3.4045	5.3267	6.1319	5.8370	4.6227	3.4192	3.9072	2.4723		2.4937	4.3063	5.9441	7.2013	6.7557	4.7854
H13	3.4045	2.1704	1.0868	2.1415	4.6227	5.8370	6.1319	5.3267	3.9072	3.4192	4.3063	2.4937		2.4723	4.7854	6.7557	7.2013	5.9441
H14	3.8971	3.4151	2.1463	1.0883	2.7125	4.0871	4.8745	4.6217	3.4416	2.1674	4.9854	4.3063	2.4723		2.4849	4.7854	5.9441	5.5704
H15	4.6217	4.8745	4.0871	2.7125	1.0883	2.1463	3.4151	3.8971	3.4416	2.1674	5.5704	5.9441	4.7854	2.4849		2.4723	4.3063	4.9854
H16	5.3267	6.1319	5.8370	4.6227	2.1415	1.0868	2.1704	3.4045	3.9072	3.4192	5.9441	7.2013	6.7557	4.7854	2.4723		2.4937	4.3063
H17	4.6227	5.8370	6.1319	5.3267	3.4045	2.1704	1.0868	2.1415	3.4192	3.9072	4.7854	6.7557	7.2013	5.9441	4.3063	2.4937		2.4723
H18	2.7125	4.0871	4.8745	4.6217	3.8971	3.4151	2.1463	1.0883	2.1674	3.4416	2.4849	4.7854	5.9441	5.5704	4.9854	4.3063	2.4723

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.303	C1	C2	H12	119.956
C1	C9	C8	122.069	C1	C9	C10	118.966
C2	C1	C9	120.731	C2	C1	H11	120.286
C2	C3	C4	120.303	C2	C3	H13	119.741
C3	C2	H12	119.741	C3	C4	C10	120.731
C3	C4	H14	120.286	C4	C3	H13	119.956
C4	C10	C5	122.069	C4	C10	C9	118.966
C5	C6	C7	120.303	C5	C6	H16	119.956
C5	C10	C9	118.966	C6	C5	C10	120.731
C6	C5	H15	120.286	C6	C7	C8	120.303
C6	C7	H17	119.741	C7	C6	H16	119.741
C7	C8	C9	120.731	C7	C8	H18	120.286
C8	C7	H17	119.956	C8	C9	C10	118.966
C9	C1	H11	118.983	C9	C8	H18	118.983
C10	C4	H14	118.983	C10	C5	H15	118.983

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)