CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-384.137718
Energy at 298.15K	-384.145178
HF Energy	-383.214414
Nuclear repulsion energy	452.594580

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3172	3044	0.00
2	A_g	3136	3009	0.00
3	A_g	1632	1566	0.00
4	A_g	1509	1448	0.00
5	A_g	1411	1354	0.00
6	A_g	1222	1173	0.00
7	A_g	1047	1005	0.00
8	A_g	778	747	0.00
9	A_g	521	500	0.00
10	A_u	847	813	0.00
11	A_u	790	758	0.00
12	A_u	507	487	0.00
13	A_u	180	172	0.00
14	B_1g	871	836	0.00
15	B_1g	692	664	0.00
16	B_1g	365	350	0.00
17	B_1u	3154	3027	69.21
18	B_1u	3131	3004	18.87
19	B_1u	1655	1588	3.84
20	B_1u	1441	1383	4.47
21	B_1u	1313	1260	7.51
22	B_1u	1172	1124	1.60
23	B_1u	818	785	0.00
24	B_1u	370	355	0.66
25	B_2g	878	842	0.00
26	B_2g	798	766	0.00
27	B_2g	440	422	0.00
28	B_2g	160	154	0.00
29	B_2u	3171	3042	68.11
30	B_2u	3132	3006	0.78
31	B_2u	1554	1491	7.10
32	B_2u	1385	1329	1.60
33	B_2u	1241	1191	0.28
34	B_2u	1169	1121	3.03
35	B_2u	1024	982	2.39
36	B_2u	641	615	3.31
37	B_3g	3153	3026	0.00
38	B_3g	3129	3003	0.00
39	B_3g	1693	1624	0.00
40	B_3g	1507	1446	0.00
41	B_3g	1292	1240	0.00
42	B_3g	1198	1150	0.00
43	B_3g	961	923	0.00
44	B_3g	525	504	0.00
45	B_3u	871	836	1.01
46	B_3u	740	710	138.43
47	B_3u	442	424	10.69
48	B_3u	161	155	1.97

Unscaled Zero Point Vibrational Energy (zpe) 31500.3 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 30224.5 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 CCD/6-31G

A	B	C
0.10192	0.04018	0.02882

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

Geometric Data calculated at CCD/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.259	1.417
C2	2.459	0.719
C3	2.459	-0.719
C4	1.259	-1.417
C5	-1.259	-1.417
C6	-2.459	-0.719
C7	-2.459	0.719
C8	-1.259	1.417
C9	0.000	0.718
C10	0.000	-0.718
H11	1.255	2.513
H12	3.411	1.257
H13	3.411	-1.257
H14	1.255	-2.513
H15	-1.255	-2.513
H16	-3.411	-1.257
H17	-3.411	1.257
H18	-1.255	2.513

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3880	2.4496	2.8348	3.7922	4.2880	3.7833	2.5189	1.4408	2.4788	1.0955	2.1574	3.4319	3.9303	4.6660	5.3816	4.6731	2.7431
C2	1.3880		1.4371	2.4496	4.2880	5.1231	4.9174	3.7833	2.4587	2.8474	2.1605	1.0936	2.1926	3.4482	4.9231	6.1929	5.8941	4.1248
C3	2.4496	1.4371		1.3880	3.7833	4.9174	5.1231	4.2880	2.8474	2.4587	3.4482	2.1926	1.0936	2.1605	4.1248	5.8941	6.1929	4.9231
C4	2.8348	2.4496	1.3880		2.5189	3.7833	4.2880	3.7922	2.4788	1.4408	3.9303	3.4319	2.1574	1.0955	2.7431	4.6731	5.3816	4.6660
C5	3.7922	4.2880	3.7833	2.5189		1.3880	2.4496	2.8348	2.4788	1.4408	4.6660	5.3816	4.6731	2.7431	1.0955	2.1574	3.4319	3.9303
C6	4.2880	5.1231	4.9174	3.7833	1.3880		1.4371	2.4496	2.8474	2.4587	4.9231	6.1929	5.8941	4.1248	2.1605	1.0936	2.1926	3.4482
C7	3.7833	4.9174	5.1231	4.2880	2.4496	1.4371		1.3880	2.4587	2.8474	4.1248	5.8941	6.1929	4.9231	3.4482	2.1926	1.0936	2.1605
C8	2.5189	3.7833	4.2880	3.7922	2.8348	2.4496	1.3880		1.4408	2.4788	2.7431	4.6731	5.3816	4.6660	3.9303	3.4319	2.1574	1.0955
C9	1.4408	2.4587	2.8474	2.4788	2.4788	2.8474	2.4587	1.4408		1.4351	2.1907	3.4531	3.9409	3.4658	3.4658	3.9409	3.4531	2.1907
C10	2.4788	2.8474	2.4587	1.4408	1.4408	2.4587	2.8474	2.4788	1.4351		3.4658	3.9409	3.4531	2.1907	2.1907	3.4531	3.9409	3.4658
H11	1.0955	2.1605	3.4482	3.9303	4.6660	4.9231	4.1248	2.7431	2.1907	3.4658		2.4949	4.3422	5.0258	5.6181	5.9985	4.8324	2.5107
H12	2.1574	1.0936	2.1926	3.4319	5.3816	6.1929	5.8941	4.6731	3.4531	3.9409	2.4949		2.5131	4.3422	5.9985	7.2698	6.8216	4.8324
H13	3.4319	2.1926	1.0936	2.1574	4.6731	5.8941	6.1929	5.3816	3.9409	3.4531	4.3422	2.5131		2.4949	4.8324	6.8216	7.2698	5.9985
H14	3.9303	3.4482	2.1605	1.0955	2.7431	4.1248	4.9231	4.6660	3.4658	2.1907	5.0258	4.3422	2.4949		2.5107	4.8324	5.9985	5.6181
H15	4.6660	4.9231	4.1248	2.7431	1.0955	2.1605	3.4482	3.9303	3.4658	2.1907	5.6181	5.9985	4.8324	2.5107		2.4949	4.3422	5.0258
H16	5.3816	6.1929	5.8941	4.6731	2.1574	1.0936	2.1926	3.4319	3.9409	3.4531	5.9985	7.2698	6.8216	4.8324	2.4949		2.5131	4.3422
H17	4.6731	5.8941	6.1929	5.3816	3.4319	2.1926	1.0936	2.1574	3.4531	3.9409	4.8324	6.8216	7.2698	5.9985	4.3422	2.5131		2.4949
H18	2.7431	4.1248	4.9231	4.6660	3.9303	3.4482	2.1605	1.0955	2.1907	3.4658	2.5107	4.8324	5.9985	5.6181	5.0258	4.3422	2.4949

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.231	C1	C2	H12	120.300
C1	C9	C8	121.882	C1	C9	C10	119.059
C2	C1	C9	120.710	C2	C1	H11	120.446
C2	C3	C4	120.231	C2	C3	H13	119.469
C3	C2	H12	119.469	C3	C4	C10	120.710
C3	C4	H14	120.446	C4	C3	H13	120.300
C4	C10	C5	121.882	C4	C10	C9	119.059
C5	C6	C7	120.231	C5	C6	H16	120.300
C5	C10	C9	119.059	C6	C5	C10	120.710
C6	C5	H15	120.446	C6	C7	C8	120.231
C6	C7	H17	119.469	C7	C6	H16	119.469
C7	C8	C9	120.710	C7	C8	H18	120.446
C8	C7	H17	120.300	C8	C9	C10	119.059
C9	C1	H11	118.844	C9	C8	H18	118.844
C10	C4	H14	118.844	C10	C5	H15	118.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CCD/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: CCD/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)