CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/aug-cc-pVTZ

	hartrees
Energy at 0K	-385.259770
Energy at 298.15K	-385.268220
HF Energy	-383.479117
Nuclear repulsion energy	460.348993

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3226	3069	0.00
2	A_g	3192	3037	0.00
3	A_g	1621	1542	0.00
4	A_g	1494	1421	0.00
5	A_g	1459	1389	0.00
6	A_g	1171	1114	0.00
7	A_g	1056	1004	0.00
8	A_g	781	743	0.00
9	A_g	518	493	0.00
10	A_u	993	945	0.00
11	A_u	864	822	0.00
12	A_u	636	606	0.00
13	A_u	169	161	0.00
14	B_1g	964	917	0.00
15	B_1g	750	714	0.00
16	B_1g	388	369	0.00
17	B_1u	3208	3053	37.19
18	B_1u	3184	3029	3.30
19	B_1u	1633	1554	1.67
20	B_1u	1416	1347	6.72
21	B_1u	1287	1224	6.56
22	B_1u	1145	1090	3.57
23	B_1u	812	772	0.01
24	B_1u	360	342	1.16
25	B_2g	1001	952	0.00
26	B_2g	914	869	0.00
27	B_2g	789	751	0.00
28	B_2g	481	458	0.00
29	B_2u	3224	3068	26.82
30	B_2u	3191	3036	0.34
31	B_2u	1558	1483	6.78
32	B_2u	1495	1422	0.31
33	B_2u	1263	1202	1.21
34	B_2u	1170	1113	0.22
35	B_2u	1048	997	8.12
36	B_2u	621	591	3.28
37	B_3g	3209	3053	0.00
38	B_3g	3182	3027	0.00
39	B_3g	1684	1603	0.00
40	B_3g	1489	1417	0.00
41	B_3g	1264	1203	0.00
42	B_3g	1164	1108	0.00
43	B_3g	950	904	0.00
44	B_3g	507	483	0.00
45	B_3u	994	946	3.99
46	B_3u	826	786	109.63
47	B_3u	502	477	23.06
48	B_3u	180	171	2.54

Unscaled Zero Point Vibrational Energy (zpe) 32516.5 cm^-1
Scaled (by 0.9514) Zero Point Vibrational Energy (zpe) 30936.2 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 MP2=FULL/aug-cc-pVTZ

A	B	C
0.10528	0.04167	0.02985

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

Geometric Data calculated at MP2=FULL/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.232	1.395
C2	2.417	0.703
C3	2.417	-0.703
C4	1.232	-1.395
C5	-1.232	-1.395
C6	-2.417	-0.703
C7	-2.417	0.703
C8	-1.232	1.395
C9	0.000	0.712
C10	0.000	-0.712
H11	1.230	2.476
H12	3.354	1.238
H13	3.354	-1.238
H14	1.230	-2.476
H15	-1.230	-2.476
H16	-3.354	-1.238
H17	-3.354	1.238
H18	-1.230	2.476

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3720	2.4092	2.7893	3.7212	4.2083	3.7132	2.4633	1.4083	2.4400	1.0810	2.1285	3.3819	3.8703	4.5867	5.2880	4.5886	2.6885
C2	1.3720		1.4060	2.4092	4.2083	5.0335	4.8332	3.7132	2.4166	2.8003	2.1332	1.0797	2.1558	3.3929	4.8374	6.0887	5.7957	4.0546
C3	2.4092	1.4060		1.3720	3.7132	4.8332	5.0335	4.2083	2.8003	2.4166	3.3929	2.1558	1.0797	2.1332	4.0546	5.7957	6.0887	4.8374
C4	2.7893	2.4092	1.3720		2.4633	3.7132	4.2083	3.7212	2.4400	1.4083	3.8703	3.3819	2.1285	1.0810	2.6885	4.5886	5.2880	4.5867
C5	3.7212	4.2083	3.7132	2.4633		1.3720	2.4092	2.7893	2.4400	1.4083	4.5867	5.2880	4.5886	2.6885	1.0810	2.1285	3.3819	3.8703
C6	4.2083	5.0335	4.8332	3.7132	1.3720		1.4060	2.4092	2.8003	2.4166	4.8374	6.0887	5.7957	4.0546	2.1332	1.0797	2.1558	3.3929
C7	3.7132	4.8332	5.0335	4.2083	2.4092	1.4060		1.3720	2.4166	2.8003	4.0546	5.7957	6.0887	4.8374	3.3929	2.1558	1.0797	2.1332
C8	2.4633	3.7132	4.2083	3.7212	2.7893	2.4092	1.3720		1.4083	2.4400	2.6885	4.5886	5.2880	4.5867	3.8703	3.3819	2.1285	1.0810
C9	1.4083	2.4166	2.8003	2.4400	2.4400	2.8003	2.4166	1.4083		1.4235	2.1503	3.3954	3.8799	3.4164	3.4164	3.8799	3.3954	2.1503
C10	2.4400	2.8003	2.4166	1.4083	1.4083	2.4166	2.8003	2.4400	1.4235		3.4164	3.8799	3.3954	2.1503	2.1503	3.3954	3.8799	3.4164
H11	1.0810	2.1332	3.3929	3.8703	4.5867	4.8374	4.0546	2.6885	2.1503	3.4164		2.4585	4.2785	4.9512	5.5286	5.8998	4.7484	2.4599
H12	2.1285	1.0797	2.1558	3.3819	5.2880	6.0887	5.7957	4.5886	3.3954	3.8799	2.4585		2.4763	4.2785	5.8998	7.1511	6.7087	4.7484
H13	3.3819	2.1558	1.0797	2.1285	4.5886	5.7957	6.0887	5.2880	3.8799	3.3954	4.2785	2.4763		2.4585	4.7484	6.7087	7.1511	5.8998
H14	3.8703	3.3929	2.1332	1.0810	2.6885	4.0546	4.8374	4.5867	3.4164	2.1503	4.9512	4.2785	2.4585		2.4599	4.7484	5.8998	5.5286
H15	4.5867	4.8374	4.0546	2.6885	1.0810	2.1332	3.3929	3.8703	3.4164	2.1503	5.5286	5.8998	4.7484	2.4599		2.4585	4.2785	4.9512
H16	5.2880	6.0887	5.7957	4.5886	2.1285	1.0797	2.1558	3.3819	3.8799	3.3954	5.8998	7.1511	6.7087	4.7484	2.4585		2.4763	4.2785
H17	4.5886	5.7957	6.0887	5.2880	3.3819	2.1558	1.0797	2.1285	3.3954	3.8799	4.7484	6.7087	7.1511	5.8998	4.2785	2.4763		2.4585
H18	2.6885	4.0546	4.8374	4.5867	3.8703	3.3929	2.1332	1.0810	2.1503	3.4164	2.4599	4.7484	5.8998	5.5286	4.9512	4.2785	2.4585

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.271	C1	C2	H12	120.015
C1	C9	C8	121.988	C1	C9	C10	119.006
C2	C1	C9	120.723	C2	C1	H11	120.361
C2	C3	C4	120.271	C2	C3	H13	119.714
C3	C2	H12	119.714	C3	C4	C10	120.723
C3	C4	H14	120.361	C4	C3	H13	120.015
C4	C10	C5	121.988	C4	C10	C9	119.006
C5	C6	C7	120.271	C5	C6	H16	120.015
C5	C10	C9	119.006	C6	C5	C10	120.723
C6	C5	H15	120.361	C6	C7	C8	120.271
C6	C7	H17	119.714	C7	C6	H16	119.714
C7	C8	C9	120.723	C7	C8	H18	120.361
C8	C7	H17	120.015	C8	C9	C10	119.006
C9	C1	H11	118.916	C9	C8	H18	118.916
C10	C4	H14	118.916	C10	C5	H15	118.916

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)