CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-384.664485
Energy at 298.15K	-384.672414
HF Energy	-383.352465
Nuclear repulsion energy	456.871138

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3064	0.00
2	A_g	3190	3038	0.00
3	A_g	1673	1593	0.00
4	A_g	1524	1452	0.00
5	A_g	1447	1378	0.00
6	A_g	1216	1158	0.00
7	A_g	1067	1016	0.00
8	A_g	790	752	0.00
9	A_g	522	498	0.00
10	A_u	891	849	0.00
11	A_u	825	786	0.00
12	A_u	534	508	0.00
13	A_u	185	176	0.00
14	B_1g	908	865	0.00
15	B_1g	722	688	0.00
16	B_1g	378	360	0.00
17	B_1u	3204	3051	59.34
18	B_1u	3185	3033	8.51
19	B_1u	1690	1610	5.65
20	B_1u	1441	1372	4.52
21	B_1u	1313	1250	7.47
22	B_1u	1171	1116	2.60
23	B_1u	812	773	0.37
24	B_1u	365	347	1.01
25	B_2g	918	874	0.00
26	B_2g	837	797	0.00
27	B_2g	454	433	0.00
28	B_2g	425	405	0.00
29	B_2u	3216	3063	51.83
30	B_2u	3186	3034	0.58
31	B_2u	1587	1511	8.18
32	B_2u	1409	1342	1.93
33	B_2u	1246	1186	0.75
34	B_2u	1174	1118	2.32
35	B_2u	1044	994	2.83
36	B_2u	634	604	3.89
37	B_3g	3203	3050	0.00
38	B_3g	3183	3031	0.00
39	B_3g	1732	1650	0.00
40	B_3g	1522	1449	0.00
41	B_3g	1285	1224	0.00
42	B_3g	1200	1143	0.00
43	B_3g	951	905	0.00
44	B_3g	520	495	0.00
45	B_3u	912	869	0.17
46	B_3u	781	744	118.50
47	B_3u	467	445	13.15
48	B_3u	169	161	1.91

Unscaled Zero Point Vibrational Energy (zpe) 32162.9 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 30628.7 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 QCISD/6-31G*

A	B	C
0.10388	0.04097	0.02938

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

Geometric Data calculated at QCISD/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.403
C2	2.435	0.711
C3	2.435	-0.711
C4	1.247	-1.403
C5	-1.247	-1.403
C6	-2.435	-0.711
C7	-2.435	0.711
C8	-1.247	1.403
C9	0.000	0.711
C10	0.000	-0.711
H11	1.243	2.494
H12	3.382	1.249
H13	3.382	-1.249
H14	1.243	-2.494
H15	-1.243	-2.494
H16	-3.382	-1.249
H17	-3.382	1.249
H18	-1.243	2.494

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3744	2.4251	2.8066	3.7547	4.2456	3.7461	2.4942	1.4265	2.4544	1.0904	2.1403	3.4044	3.8969	4.6244	5.3347	4.6315	2.7181
C2	1.3744		1.4224	2.4251	4.2456	5.0725	4.8690	3.7461	2.4345	2.8193	2.1442	1.0891	2.1767	3.4192	4.8778	6.1376	5.8411	4.0865
C3	2.4251	1.4224		1.3744	3.7461	4.8690	5.0725	4.2456	2.8193	2.4345	3.4192	2.1767	1.0891	2.1442	4.0865	5.8411	6.1376	4.8778
C4	2.8066	2.4251	1.3744		2.4942	3.7461	4.2456	3.7547	2.4544	1.4265	3.8969	3.4044	2.1403	1.0904	2.7181	4.6315	5.3347	4.6244
C5	3.7547	4.2456	3.7461	2.4942		1.3744	2.4251	2.8066	2.4544	1.4265	4.6244	5.3347	4.6315	2.7181	1.0904	2.1403	3.4044	3.8969
C6	4.2456	5.0725	4.8690	3.7461	1.3744		1.4224	2.4251	2.8193	2.4345	4.8778	6.1376	5.8411	4.0865	2.1442	1.0891	2.1767	3.4192
C7	3.7461	4.8690	5.0725	4.2456	2.4251	1.4224		1.3744	2.4345	2.8193	4.0865	5.8411	6.1376	4.8778	3.4192	2.1767	1.0891	2.1442
C8	2.4942	3.7461	4.2456	3.7547	2.8066	2.4251	1.3744		1.4265	2.4544	2.7181	4.6315	5.3347	4.6244	3.8969	3.4044	2.1403	1.0904
C9	1.4265	2.4345	2.8193	2.4544	2.4544	2.8193	2.4345	1.4265		1.4215	2.1733	3.4243	3.9084	3.4369	3.4369	3.9084	3.4243	2.1733
C10	2.4544	2.8193	2.4345	1.4265	1.4265	2.4345	2.8193	2.4544	1.4215		3.4369	3.9084	3.4243	2.1733	2.1733	3.4243	3.9084	3.4369
H11	1.0904	2.1442	3.4192	3.8969	4.6244	4.8778	4.0865	2.7181	2.1733	3.4369		2.4750	4.3104	4.9873	5.5723	5.9491	4.7893	2.4856
H12	2.1403	1.0891	2.1767	3.4044	5.3347	6.1376	5.8411	4.6315	3.4243	3.9084	2.4750		2.4972	4.3104	5.9491	7.2099	6.7636	4.7893
H13	3.4044	2.1767	1.0891	2.1403	4.6315	5.8411	6.1376	5.3347	3.9084	3.4243	4.3104	2.4972		2.4750	4.7893	6.7636	7.2099	5.9491
H14	3.8969	3.4192	2.1442	1.0904	2.7181	4.0865	4.8778	4.6244	3.4369	2.1733	4.9873	4.3104	2.4750		2.4856	4.7893	5.9491	5.5723
H15	4.6244	4.8778	4.0865	2.7181	1.0904	2.1442	3.4192	3.8969	3.4369	2.1733	5.5723	5.9491	4.7893	2.4856		2.4750	4.3104	4.9873
H16	5.3347	6.1376	5.8411	4.6315	2.1403	1.0891	2.1767	3.4044	3.9084	3.4243	5.9491	7.2099	6.7636	4.7893	2.4750		2.4972	4.3104
H17	4.6315	5.8411	6.1376	5.3347	3.4044	2.1767	1.0891	2.1403	3.4243	3.9084	4.7893	6.7636	7.2099	5.9491	4.3104	2.4972		2.4750
H18	2.7181	4.0865	4.8778	4.6244	3.8969	3.4192	2.1442	1.0904	2.1733	3.4369	2.4856	4.7893	5.9491	5.5723	4.9873	4.3104	2.4750

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.236	C1	C2	H12	120.196
C1	C9	C8	121.910	C1	C9	C10	119.045
C2	C1	C9	120.718	C2	C1	H11	120.462
C2	C3	C4	120.236	C2	C3	H13	119.568
C3	C2	H12	119.568	C3	C4	C10	120.718
C3	C4	H14	120.462	C4	C3	H13	120.196
C4	C10	C5	121.910	C4	C10	C9	119.045
C5	C6	C7	120.236	C5	C6	H16	120.196
C5	C10	C9	119.045	C6	C5	C10	120.718
C6	C5	H15	120.462	C6	C7	C8	120.236
C6	C7	H17	119.568	C7	C6	H16	119.568
C7	C8	C9	120.718	C7	C8	H18	120.462
C8	C7	H17	120.196	C8	C9	C10	119.045
C9	C1	H11	118.820	C9	C8	H18	118.820
C10	C4	H14	118.820	C10	C5	H15	118.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)