CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-382.079721
Energy at 298.15K	-382.087811
HF Energy	-381.208774
Nuclear repulsion energy	454.117405

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3212	3066	0.00
2	A_g	3172	3028	0.00
3	A_g	1570	1498	0.00
4	A_g	1512	1443	0.00
5	A_g	1368	1306	0.00
6	A_g	1235	1178	0.00
7	A_g	1032	985	0.00
8	A_g	762	727	0.00
9	A_g	527	503	0.00
10	A_u	901	860	0.00
11	A_u	813	776	0.00
12	A_u	591	565	0.00
13	A_u	184	175	0.00
14	B_1g	900	859	0.00
15	B_1g	705	673	0.00
16	B_1g	381	363	0.00
17	B_1u	3194	3049	32.44
18	B_1u	3169	3025	16.51
19	B_1u	1607	1534	7.89
20	B_1u	1453	1386	3.98
21	B_1u	1315	1255	10.34
22	B_1u	1172	1118	0.91
23	B_1u	824	786	0.00
24	B_1u	372	355	0.94
25	B_2g	920	878	0.00
26	B_2g	822	785	0.00
27	B_2g	554	529	0.00
28	B_2g	439	419	0.00
29	B_2u	3211	3065	38.68
30	B_2u	3170	3026	0.00
31	B_2u	1534	1464	9.57
32	B_2u	1393	1330	1.64
33	B_2u	1251	1194	0.18
34	B_2u	1209	1154	2.38
35	B_2u	1018	972	2.94
36	B_2u	653	624	3.70
37	B_3g	3194	3049	0.00
38	B_3g	3167	3023	0.00
39	B_3g	1634	1560	0.00
40	B_3g	1501	1433	0.00
41	B_3g	1300	1241	0.00
42	B_3g	1198	1144	0.00
43	B_3g	971	927	0.00
44	B_3g	532	508	0.00
45	B_3u	902	861	0.06
46	B_3u	763	728	146.22
47	B_3u	457	436	16.73
48	B_3u	163	156	2.93

Unscaled Zero Point Vibrational Energy (zpe) 31962.8 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 30508.5 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 MP2/3-21G

A	B	C
0.10243	0.04049	0.02902

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

Geometric Data calculated at MP2/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.254	1.415
C2	2.450	0.714
C3	2.450	-0.714
C4	1.254	-1.415
C5	-1.254	-1.415
C6	-2.450	-0.714
C7	-2.450	0.714
C8	-1.254	1.415
C9	0.000	0.721
C10	0.000	-0.721
H11	1.251	2.504
H12	3.396	1.250
H13	3.396	-1.250
H14	1.251	-2.504
H15	-1.251	-2.504
H16	-3.396	-1.250
H17	-3.396	1.250
H18	-1.251	2.504

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3861	2.4420	2.8290	3.7803	4.2720	3.7693	2.5074	1.4329	2.4760	1.0895	2.1485	3.4191	3.9185	4.6508	5.3591	4.6525	2.7318
C2	1.3861		1.4289	2.4420	4.2720	5.1041	4.9000	3.7693	2.4500	2.8393	2.1538	1.0872	2.1806	3.4343	4.9049	6.1672	5.8704	4.1113
C3	2.4420	1.4289		1.3861	3.7693	4.9000	5.1041	4.2720	2.8393	2.4500	3.4343	2.1806	1.0872	2.1538	4.1113	5.8704	6.1672	4.9049
C4	2.8290	2.4420	1.3861		2.5074	3.7693	4.2720	3.7803	2.4760	1.4329	3.9185	3.4191	2.1485	1.0895	2.7318	4.6525	5.3591	4.6508
C5	3.7803	4.2720	3.7693	2.5074		1.3861	2.4420	2.8290	2.4760	1.4329	4.6508	5.3591	4.6525	2.7318	1.0895	2.1485	3.4191	3.9185
C6	4.2720	5.1041	4.9000	3.7693	1.3861		1.4289	2.4420	2.8393	2.4500	4.9049	6.1672	5.8704	4.1113	2.1538	1.0872	2.1806	3.4343
C7	3.7693	4.9000	5.1041	4.2720	2.4420	1.4289		1.3861	2.4500	2.8393	4.1113	5.8704	6.1672	4.9049	3.4343	2.1806	1.0872	2.1538
C8	2.5074	3.7693	4.2720	3.7803	2.8290	2.4420	1.3861		1.4329	2.4760	2.7318	4.6525	5.3591	4.6508	3.9185	3.4191	2.1485	1.0895
C9	1.4329	2.4500	2.8393	2.4760	2.4760	2.8393	2.4500	1.4329		1.4412	2.1786	3.4370	3.9264	3.4589	3.4589	3.9264	3.4370	2.1786
C10	2.4760	2.8393	2.4500	1.4329	1.4329	2.4500	2.8393	2.4760	1.4412		3.4589	3.9264	3.4370	2.1786	2.1786	3.4370	3.9264	3.4589
H11	1.0895	2.1538	3.4343	3.9185	4.6508	4.9049	4.1113	2.7318	2.1786	3.4589		2.4841	4.3236	5.0079	5.5985	5.9743	4.8135	2.5028
H12	2.1485	1.0872	2.1806	3.4191	5.3591	6.1672	5.8704	4.6525	3.4370	3.9264	2.4841		2.5005	4.3236	5.9743	7.2375	6.7919	4.8135
H13	3.4191	2.1806	1.0872	2.1485	4.6525	5.8704	6.1672	5.3591	3.9264	3.4370	4.3236	2.5005		2.4841	4.8135	6.7919	7.2375	5.9743
H14	3.9185	3.4343	2.1538	1.0895	2.7318	4.1113	4.9049	4.6508	3.4589	2.1786	5.0079	4.3236	2.4841		2.5028	4.8135	5.9743	5.5985
H15	4.6508	4.9049	4.1113	2.7318	1.0895	2.1538	3.4343	3.9185	3.4589	2.1786	5.5985	5.9743	4.8135	2.5028		2.4841	4.3236	5.0079
H16	5.3591	6.1672	5.8704	4.6525	2.1485	1.0872	2.1806	3.4191	3.9264	3.4370	5.9743	7.2375	6.7919	4.8135	2.4841		2.5005	4.3236
H17	4.6525	5.8704	6.1672	5.3591	3.4191	2.1806	1.0872	2.1485	3.4370	3.9264	4.8135	6.7919	7.2375	5.9743	4.3236	2.5005		2.4841
H18	2.7318	4.1113	4.9049	4.6508	3.9185	3.4343	2.1538	1.0895	2.1786	3.4589	2.5028	4.8135	5.9743	5.5985	5.0079	4.3236	2.4841

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.336	C1	C2	H12	120.136
C1	C9	C8	122.074	C1	C9	C10	118.963
C2	C1	C9	120.701	C2	C1	H11	120.457
C2	C3	C4	120.336	C2	C3	H13	119.528
C3	C2	H12	119.528	C3	C4	C10	120.701
C3	C4	H14	120.457	C4	C3	H13	120.136
C4	C10	C5	122.074	C4	C10	C9	118.963
C5	C6	C7	120.336	C5	C6	H16	120.136
C5	C10	C9	118.963	C6	C5	C10	120.701
C6	C5	H15	120.457	C6	C7	C8	120.336
C6	C7	H17	119.528	C7	C6	H16	119.528
C7	C8	C9	120.701	C7	C8	H18	120.457
C8	C7	H17	120.136	C8	C9	C10	118.963
C9	C1	H11	118.842	C9	C8	H18	118.842
C10	C4	H14	118.842	C10	C5	H15	118.842

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)