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	-384.767954
Energy at 298.15K	-384.775926
HF Energy	-383.368487
Nuclear repulsion energy	458.332146

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	3302	3302	0.00
2	A_g	3274	3274	0.00
3	A_g	1691	1691	0.00
4	A_g	1544	1544	0.00
5	A_g	1460	1460	0.00
6	A_g	1223	1223	0.00
7	A_g	1076	1076	0.00
8	A_g	797	797	0.00
9	A_g	527	527	0.00
10	A_u	918	918	0.00
11	A_u	842	842	0.00
12	A_u	522	522	0.00
13	A_u	187	187	0.00
14	B_1g	933	933	0.00
15	B_1g	734	734	0.00
16	B_1g	380	380	0.00
17	B_1u	3288	3288	56.36
18	B_1u	3269	3269	8.59
19	B_1u	1713	1713	4.43
20	B_1u	1462	1462	4.30
21	B_1u	1322	1322	7.55
22	B_1u	1182	1182	1.81
23	B_1u	820	820	0.20
24	B_1u	366	366	1.00
25	B_2g	944	944	0.00
26	B_2g	853	853	0.00
27	B_2g	453	453	0.00
28	B_2g	358	358	0.00
29	B_2u	3301	3301	48.36
30	B_2u	3271	3271	0.38
31	B_2u	1606	1606	6.96
32	B_2u	1433	1433	1.13
33	B_2u	1259	1259	0.82
34	B_2u	1186	1186	1.70
35	B_2u	1056	1056	2.98
36	B_2u	639	639	4.34
37	B_3g	3288	3288	0.00
38	B_3g	3268	3268	0.00
39	B_3g	1751	1751	0.00
40	B_3g	1543	1543	0.00
41	B_3g	1300	1300	0.00
42	B_3g	1210	1210	0.00
43	B_3g	957	957	0.00
44	B_3g	524	524	0.00
45	B_3u	937	937	0.12
46	B_3u	791	791	108.46
47	B_3u	467	467	10.95
48	B_3u	171	171	1.72

Unscaled Zero Point Vibrational Energy (zpe) 32697.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32697.2 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
0.10448	0.04121	0.02955

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	1.244	1.400
C2	2.428	0.709
C3	2.428	-0.709
C4	1.244	-1.400
C5	-1.244	-1.400
C6	-2.428	-0.709
C7	-2.428	0.709
C8	-1.244	1.400
C9	0.000	0.710
C10	0.000	-0.710
H11	1.239	2.481
H12	3.367	1.242
H13	3.367	-1.242
H14	1.239	-2.481
H15	-1.239	-2.481
H16	-3.367	-1.242
H17	-3.367	1.242
H18	-1.239	2.481

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3708	2.4189	2.8001	3.7455	4.2343	3.7360	2.4876	1.4225	2.4491	1.0808	2.1289	3.3892	3.8808	4.6071	5.3139	4.6133	2.7078
C2	1.3708		1.4185	2.4189	4.2343	5.0585	4.8556	3.7360	2.4278	2.8120	2.1335	1.0795	2.1654	3.4044	4.8602	6.1143	5.8190	4.0723
C3	2.4189	1.4185		1.3708	3.7360	4.8556	5.0585	4.2343	2.8120	2.4278	3.4044	2.1654	1.0795	2.1335	4.0723	5.8190	6.1143	4.8602
C4	2.8001	2.4189	1.3708		2.4876	3.7360	4.2343	3.7455	2.4491	1.4225	3.8808	3.3892	2.1289	1.0808	2.7078	4.6133	5.3139	4.6071
C5	3.7455	4.2343	3.7360	2.4876		1.3708	2.4189	2.8001	2.4491	1.4225	4.6071	5.3139	4.6133	2.7078	1.0808	2.1289	3.3892	3.8808
C6	4.2343	5.0585	4.8556	3.7360	1.3708		1.4185	2.4189	2.8120	2.4278	4.8602	6.1143	5.8190	4.0723	2.1335	1.0795	2.1654	3.4044
C7	3.7360	4.8556	5.0585	4.2343	2.4189	1.4185		1.3708	2.4278	2.8120	4.0723	5.8190	6.1143	4.8602	3.4044	2.1654	1.0795	2.1335
C8	2.4876	3.7360	4.2343	3.7455	2.8001	2.4189	1.3708		1.4225	2.4491	2.7078	4.6133	5.3139	4.6071	3.8808	3.3892	2.1289	1.0808
C9	1.4225	2.4278	2.8120	2.4491	2.4491	2.8120	2.4278	1.4225		1.4194	2.1614	3.4086	3.8915	3.4226	3.4226	3.8915	3.4086	2.1614
C10	2.4491	2.8120	2.4278	1.4225	1.4225	2.4278	2.8120	2.4491	1.4194		3.4226	3.8915	3.4086	2.1614	2.1614	3.4086	3.8915	3.4226
H11	1.0808	2.1335	3.4044	3.8808	4.6071	4.8602	4.0723	2.7078	2.1614	3.4226		2.4622	4.2879	4.9616	5.5459	5.9221	4.7695	2.4779
H12	2.1289	1.0795	2.1654	3.3892	5.3139	6.1143	5.8190	4.6133	3.4086	3.8915	2.4622		2.4838	4.2879	5.9221	7.1771	6.7336	4.7695
H13	3.3892	2.1654	1.0795	2.1289	4.6133	5.8190	6.1143	5.3139	3.8915	3.4086	4.2879	2.4838		2.4622	4.7695	6.7336	7.1771	5.9221
H14	3.8808	3.4044	2.1335	1.0808	2.7078	4.0723	4.8602	4.6071	3.4226	2.1614	4.9616	4.2879	2.4622		2.4779	4.7695	5.9221	5.5459
H15	4.6071	4.8602	4.0723	2.7078	1.0808	2.1335	3.4044	3.8808	3.4226	2.1614	5.5459	5.9221	4.7695	2.4779		2.4622	4.2879	4.9616
H16	5.3139	6.1143	5.8190	4.6133	2.1289	1.0795	2.1654	3.3892	3.8915	3.4086	5.9221	7.1771	6.7336	4.7695	2.4622		2.4838	4.2879
H17	4.6133	5.8190	6.1143	5.3139	3.3892	2.1654	1.0795	2.1289	3.4086	3.8915	4.7695	6.7336	7.1771	5.9221	4.2879	2.4838		2.4622
H18	2.7078	4.0723	4.8602	4.6071	3.8808	3.4044	2.1335	1.0808	2.1614	3.4226	2.4779	4.7695	5.9221	5.5459	4.9616	4.2879	2.4622

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.261	C1	C2	H12	120.176
C1	C9	C8	121.935	C1	C9	C10	119.032
C2	C1	C9	120.707	C2	C1	H11	120.517
C2	C3	C4	120.261	C2	C3	H13	119.563
C3	C2	H12	119.563	C3	C4	C10	120.707
C3	C4	H14	120.517	C4	C3	H13	120.176
C4	C10	C5	121.935	C4	C10	C9	119.032
C5	C6	C7	120.261	C5	C6	H16	120.176
C5	C10	C9	119.032	C6	C5	C10	120.707
C6	C5	H15	120.517	C6	C7	C8	120.261
C6	C7	H17	119.563	C7	C6	H16	119.563
C7	C8	C9	120.707	C7	C8	H18	120.517
C8	C7	H17	120.176	C8	C9	C10	119.032
C9	C1	H11	118.776	C9	C8	H18	118.776
C10	C4	H14	118.776	C10	C5	H15	118.776

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)