CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

	hartrees
Energy at 0K	-385.580918
Energy at 298.15K
HF Energy	-385.062802
Nuclear repulsion energy	458.682332

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 B2PLYP=FULLultrafine/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3227	3227	0.00
2	A_g	3200	3200	0.00
3	A_g	1618	1618	0.00
4	A_g	1497	1497	0.00
5	A_g	1427	1427	0.00
6	A_g	1188	1188	0.00
7	A_g	1052	1052	0.00
8	A_g	775	775	0.00
9	A_g	519	519	0.00
10	A_u	974	974	0.00
11	A_u	859	859	0.00
12	A_u	636	636	0.00
13	A_u	189	189	0.00
14	B_1g	940	940	0.00
15	B_1g	741	741	0.00
16	B_1g	396	396	0.00
17	B_1u	3214	3214	46.75
18	B_1u	3195	3195	7.92
19	B_1u	1644	1644	5.43
20	B_1u	1420	1420	4.67
21	B_1u	1291	1291	8.32
22	B_1u	1149	1149	2.59
23	B_1u	805	805	0.28
24	B_1u	361	361	1.07
25	B_2g	981	981	0.00
26	B_2g	901	901	0.00
27	B_2g	783	783	0.00
28	B_2g	480	480	0.00
29	B_2u	3226	3226	37.53
30	B_2u	3196	3196	0.25
31	B_2u	1556	1556	8.68
32	B_2u	1412	1412	1.23
33	B_2u	1248	1248	1.41
34	B_2u	1183	1183	0.61
35	B_2u	1042	1042	4.25
36	B_2u	627	627	3.55
37	B_3g	3213	3213	0.00
38	B_3g	3193	3193	0.00
39	B_3g	1678	1678	0.00
40	B_3g	1494	1494	0.00
41	B_3g	1270	1270	0.00
42	B_3g	1177	1177	0.00
43	B_3g	945	945	0.00
44	B_3g	513	513	0.00
45	B_3u	951	951	1.84
46	B_3u	811	811	83.90
47	B_3u	490	490	12.46
48	B_3u	174	174	1.61

Unscaled Zero Point Vibrational Energy (zpe) 32429.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32429.2 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 B2PLYP=FULLultrafine/6-31G(2df,p)

A	B	C
0.10463	0.04131	0.02962

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.240	1.398
C2	2.425	0.706
C3	2.425	-0.706
C4	1.240	-1.398
C5	-1.240	-1.398
C6	-2.425	-0.706
C7	-2.425	0.706
C8	-1.240	1.398
C9	0.000	0.714
C10	0.000	-0.714
H11	1.235	2.483
H12	3.367	1.241
H13	3.367	-1.241
H14	1.235	-2.483
H15	-1.235	-2.483
H16	-3.367	-1.241
H17	-3.367	1.241
H18	-1.235	2.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3727	2.4157	2.7970	3.7382	4.2269	3.7304	2.4802	1.4165	2.4496	1.0843	2.1330	3.3901	3.8813	4.6034	5.3099	4.6101	2.7024
C2	1.3727		1.4126	2.4157	4.2269	5.0525	4.8510	3.7304	2.4255	2.8107	2.1383	1.0830	2.1632	3.4040	4.8551	6.1114	5.8174	4.0690
C3	2.4157	1.4126		1.3727	3.7304	4.8510	5.0525	4.2269	2.8107	2.4255	3.4040	2.1632	1.0830	2.1383	4.0690	5.8174	6.1114	4.8551
C4	2.7970	2.4157	1.3727		2.4802	3.7304	4.2269	3.7382	2.4496	1.4165	3.8813	3.3901	2.1330	1.0843	2.7024	4.6101	5.3099	4.6034
C5	3.7382	4.2269	3.7304	2.4802		1.3727	2.4157	2.7970	2.4496	1.4165	4.6034	5.3099	4.6101	2.7024	1.0843	2.1330	3.3901	3.8813
C6	4.2269	5.0525	4.8510	3.7304	1.3727		1.4126	2.4157	2.8107	2.4255	4.8551	6.1114	5.8174	4.0690	2.1383	1.0830	2.1632	3.4040
C7	3.7304	4.8510	5.0525	4.2269	2.4157	1.4126		1.3727	2.4255	2.8107	4.0690	5.8174	6.1114	4.8551	3.4040	2.1632	1.0830	2.1383
C8	2.4802	3.7304	4.2269	3.7382	2.7970	2.4157	1.3727		1.4165	2.4496	2.7024	4.6101	5.3099	4.6034	3.8813	3.3901	2.1330	1.0843
C9	1.4165	2.4255	2.8107	2.4496	2.4496	2.8107	2.4255	1.4165		1.4280	2.1574	3.4083	3.8937	3.4271	3.4271	3.8937	3.4083	2.1574
C10	2.4496	2.8107	2.4255	1.4165	1.4165	2.4255	2.8107	2.4496	1.4280		3.4271	3.8937	3.4083	2.1574	2.1574	3.4083	3.8937	3.4271
H11	1.0843	2.1383	3.4040	3.8813	4.6034	4.8551	4.0690	2.7024	2.1574	3.4271		2.4672	4.2910	4.9655	5.5462	5.9204	4.7671	2.4706
H12	2.1330	1.0830	2.1632	3.3901	5.3099	6.1114	5.8174	4.6101	3.4083	3.8937	2.4672		2.4822	4.2910	5.9204	7.1775	6.7346	4.7671
H13	3.3901	2.1632	1.0830	2.1330	4.6101	5.8174	6.1114	5.3099	3.8937	3.4083	4.2910	2.4822		2.4672	4.7671	6.7346	7.1775	5.9204
H14	3.8813	3.4040	2.1383	1.0843	2.7024	4.0690	4.8551	4.6034	3.4271	2.1574	4.9655	4.2910	2.4672		2.4706	4.7671	5.9204	5.5462
H15	4.6034	4.8551	4.0690	2.7024	1.0843	2.1383	3.4040	3.8813	3.4271	2.1574	5.5462	5.9204	4.7671	2.4706		2.4672	4.2910	4.9655
H16	5.3099	6.1114	5.8174	4.6101	2.1330	1.0830	2.1632	3.3901	3.8937	3.4083	5.9204	7.1775	6.7346	4.7671	2.4672		2.4822	4.2910
H17	4.6101	5.8174	6.1114	5.3099	3.3901	2.1632	1.0830	2.1330	3.4083	3.8937	4.7671	6.7346	7.1775	5.9204	4.2910	2.4822		2.4672
H18	2.7024	4.0690	4.8551	4.6034	3.8813	3.4040	2.1383	1.0843	2.1574	3.4271	2.4706	4.7671	5.9204	5.5462	4.9655	4.2910	2.4672

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.281	C1	C2	H12	120.130
C1	C9	C8	122.204	C1	C9	C10	118.898
C2	C1	C9	120.821	C2	C1	H11	120.535
C2	C3	C4	120.281	C2	C3	H13	119.589
C3	C2	H12	119.589	C3	C4	C10	120.821
C3	C4	H14	120.535	C4	C3	H13	120.130
C4	C10	C5	122.204	C4	C10	C9	118.898
C5	C6	C7	120.281	C5	C6	H16	120.130
C5	C10	C9	118.898	C6	C5	C10	120.821
C6	C5	H15	120.535	C6	C7	C8	120.281
C6	C7	H17	119.589	C7	C6	H16	119.589
C7	C8	C9	120.821	C7	C8	H18	120.535
C8	C7	H17	120.130	C8	C9	C10	118.898
C9	C1	H11	118.644	C9	C8	H18	118.644
C10	C4	H14	118.644	C10	C5	H15	118.644

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)