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	-384.650293
Energy at 298.15K	-384.658186
HF Energy	-383.352912
Nuclear repulsion energy	457.358914

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	3227	3055	0.00
2	A_g	3200	3029	0.00
3	A_g	1683	1593	0.00
4	A_g	1530	1448	0.00
5	A_g	1455	1377	0.00
6	A_g	1220	1155	0.00
7	A_g	1073	1015	0.00
8	A_g	794	751	0.00
9	A_g	525	497	0.00
10	A_u	887	839	0.00
11	A_u	823	779	0.00
12	A_u	527	498	0.00
13	A_u	185	175	0.00
14	B_1g	906	857	0.00
15	B_1g	721	683	0.00
16	B_1g	378	358	0.00
17	B_1u	3214	3042	54.70
18	B_1u	3195	3024	8.50
19	B_1u	1701	1610	4.91
20	B_1u	1446	1369	5.63
21	B_1u	1318	1247	7.93
22	B_1u	1177	1114	2.19
23	B_1u	818	774	0.10
24	B_1u	367	347	0.92
25	B_2g	915	866	0.00
26	B_2g	835	790	0.00
27	B_2g	452	428	0.00
28	B_2g	383	362	0.00
29	B_2u	3226	3054	47.48
30	B_2u	3197	3026	0.40
31	B_2u	1595	1510	7.98
32	B_2u	1419	1343	2.05
33	B_2u	1251	1184	0.86
34	B_2u	1180	1116	2.42
35	B_2u	1051	994	3.08
36	B_2u	636	602	4.14
37	B_3g	3213	3041	0.00
38	B_3g	3193	3023	0.00
39	B_3g	1742	1649	0.00
40	B_3g	1529	1448	0.00
41	B_3g	1290	1221	0.00
42	B_3g	1204	1140	0.00
43	B_3g	955	903	0.00
44	B_3g	522	494	0.00
45	B_3u	909	861	0.07
46	B_3u	779	737	120.66
47	B_3u	465	440	12.73
48	B_3u	169	160	1.93

Unscaled Zero Point Vibrational Energy (zpe) 32240.3 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 30515.4 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
0.10410	0.04106	0.02945

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	1.246	1.402
C2	2.432	0.710
C3	2.432	-0.710
C4	1.246	-1.402
C5	-1.246	-1.402
C6	-2.432	-0.710
C7	-2.432	0.710
C8	-1.246	1.402
C9	0.000	0.710
C10	0.000	-0.710
H11	1.242	2.491
H12	3.379	1.248
H13	3.379	-1.248
H14	1.242	-2.491
H15	-1.242	-2.491
H16	-3.379	-1.248
H17	-3.379	1.248
H18	-1.242	2.491

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3726	2.4222	2.8034	3.7507	4.2409	3.7420	2.4917	1.4249	2.4519	1.0898	2.1383	3.4010	3.8932	4.6202	5.3295	4.6270	2.7160
C2	1.3726		1.4207	2.4222	4.2409	5.0666	4.8634	3.7420	2.4317	2.8162	2.1419	1.0886	2.1749	3.4158	4.8731	6.1313	5.8350	4.0826
C3	2.4222	1.4207		1.3726	3.7420	4.8634	5.0666	4.2409	2.8162	2.4317	3.4158	2.1749	1.0886	2.1419	4.0826	5.8350	6.1313	4.8731
C4	2.8034	2.4222	1.3726		2.4917	3.7420	4.2409	3.7507	2.4519	1.4249	3.8932	3.4010	2.1383	1.0898	2.7160	4.6270	5.3295	4.6202
C5	3.7507	4.2409	3.7420	2.4917		1.3726	2.4222	2.8034	2.4519	1.4249	4.6202	5.3295	4.6270	2.7160	1.0898	2.1383	3.4010	3.8932
C6	4.2409	5.0666	4.8634	3.7420	1.3726		1.4207	2.4222	2.8162	2.4317	4.8731	6.1313	5.8350	4.0826	2.1419	1.0886	2.1749	3.4158
C7	3.7420	4.8634	5.0666	4.2409	2.4222	1.4207		1.3726	2.4317	2.8162	4.0826	5.8350	6.1313	4.8731	3.4158	2.1749	1.0886	2.1419
C8	2.4917	3.7420	4.2409	3.7507	2.8034	2.4222	1.3726		1.4249	2.4519	2.7160	4.6270	5.3295	4.6202	3.8932	3.4010	2.1383	1.0898
C9	1.4249	2.4317	2.8162	2.4519	2.4519	2.8162	2.4317	1.4249		1.4203	2.1715	3.4210	3.9048	3.4341	3.4341	3.9048	3.4210	2.1715
C10	2.4519	2.8162	2.4317	1.4249	1.4249	2.4317	2.8162	2.4519	1.4203		3.4341	3.9048	3.4210	2.1715	2.1715	3.4210	3.9048	3.4341
H11	1.0898	2.1419	3.4158	3.8932	4.6202	4.8731	4.0826	2.7160	2.1715	3.4341		2.4723	4.3065	4.9830	5.5677	5.9438	4.7850	2.4839
H12	2.1383	1.0886	2.1749	3.4010	5.3295	6.1313	5.8350	4.6270	3.4210	3.9048	2.4723		2.4951	4.3065	5.9438	7.2030	6.7571	4.7850
H13	3.4010	2.1749	1.0886	2.1383	4.6270	5.8350	6.1313	5.3295	3.9048	3.4210	4.3065	2.4951		2.4723	4.7850	6.7571	7.2030	5.9438
H14	3.8932	3.4158	2.1419	1.0898	2.7160	4.0826	4.8731	4.6202	3.4341	2.1715	4.9830	4.3065	2.4723		2.4839	4.7850	5.9438	5.5677
H15	4.6202	4.8731	4.0826	2.7160	1.0898	2.1419	3.4158	3.8932	3.4341	2.1715	5.5677	5.9438	4.7850	2.4839		2.4723	4.3065	4.9830
H16	5.3295	6.1313	5.8350	4.6270	2.1383	1.0886	2.1749	3.4010	3.9048	3.4210	5.9438	7.2030	6.7571	4.7850	2.4723		2.4951	4.3065
H17	4.6270	5.8350	6.1313	5.3295	3.4010	2.1749	1.0886	2.1383	3.4210	3.9048	4.7850	6.7571	7.2030	5.9438	4.3065	2.4951		2.4723
H18	2.7160	4.0826	4.8731	4.6202	3.8932	3.4158	2.1419	1.0898	2.1715	3.4341	2.4839	4.7850	5.9438	5.5677	4.9830	4.3065	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	120.241	C1	C2	H12	120.192
C1	C9	C8	121.934	C1	C9	C10	119.033
C2	C1	C9	120.726	C2	C1	H11	120.447
C2	C3	C4	120.241	C2	C3	H13	119.567
C3	C2	H12	119.567	C3	C4	C10	120.726
C3	C4	H14	120.447	C4	C3	H13	120.192
C4	C10	C5	121.934	C4	C10	C9	119.033
C5	C6	C7	120.241	C5	C6	H16	120.192
C5	C10	C9	119.033	C6	C5	C10	120.726
C6	C5	H15	120.447	C6	C7	C8	120.241
C6	C7	H17	119.567	C7	C6	H16	119.567
C7	C8	C9	120.726	C7	C8	H18	120.447
C8	C7	H17	120.192	C8	C9	C10	119.033
C9	C1	H11	118.827	C9	C8	H18	118.827
C10	C4	H14	118.827	C10	C5	H15	118.827

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)