CCCBDB calculation results Page

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

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-384.076367
Energy at 298.15K	-384.084201
HF Energy	-383.239471
Nuclear repulsion energy	449.114355

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3202	3091	0.00
2	A_g	3159	3050	0.00
3	A_g	1580	1525	0.00
4	A_g	1480	1428	0.00
5	A_g	1417	1368	0.00
6	A_g	1199	1158	0.00
7	A_g	1026	990	0.00
8	A_g	747	721	0.00
9	A_g	513	495	0.00
10	A_u	860	830	0.00
11	A_u	764	738	0.00
12	A_u	572	553	0.00
13	A_u	171	165	0.00
14	B_1g	853	823	0.00
15	B_1g	677	654	0.00
16	B_1g	367	354	0.00
17	B_1u	3180	3070	82.15
18	B_1u	3152	3043	14.21
19	B_1u	1598	1542	2.54
20	B_1u	1416	1366	5.86
21	B_1u	1292	1248	10.72
22	B_1u	1143	1104	3.87
23	B_1u	802	774	0.25
24	B_1u	360	348	1.07
25	B_2g	873	842	0.00
26	B_2g	781	754	0.00
27	B_2g	585	565	0.00
28	B_2g	422	408	0.00
29	B_2u	3200	3089	77.99
30	B_2u	3158	3048	0.90
31	B_2u	1528	1475	8.41
32	B_2u	1410	1361	0.63
33	B_2u	1238	1195	3.10
34	B_2u	1198	1157	1.79
35	B_2u	1008	973	7.55
36	B_2u	630	608	3.42
37	B_3g	3179	3069	0.00
38	B_3g	3152	3043	0.00
39	B_3g	1646	1589	0.00
40	B_3g	1472	1420	0.00
41	B_3g	1278	1233	0.00
42	B_3g	1170	1130	0.00
43	B_3g	949	916	0.00
44	B_3g	513	495	0.00
45	B_3u	869	839	1.33
46	B_3u	751	725	179.52
47	B_3u	459	443	29.16
48	B_3u	168	162	3.54

Unscaled Zero Point Vibrational Energy (zpe) 31581.4 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 30485.5 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/SDD

A	B	C
0.10018	0.03958	0.02837

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

Geometric Data calculated at MP2/SDD

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.266	1.431
C2	2.479	0.723
C3	2.479	-0.723
C4	1.266	-1.431
C5	-1.266	-1.431
C6	-2.479	-0.723
C7	-2.479	0.723
C8	-1.266	1.431
C9	0.000	0.728
C10	0.000	-0.728
H11	1.265	2.527
H12	3.431	1.264
H13	3.431	-1.264
H14	1.265	-2.527
H15	-1.265	-2.527
H16	-3.431	-1.264
H17	-3.431	1.264
H18	-1.265	2.527

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4052	2.4722	2.8620	3.8209	4.3202	3.8115	2.5315	1.4477	2.5030	1.0959	2.1715	3.4568	3.9579	4.6977	5.4148	4.6995	2.7576
C2	1.4052		1.4455	2.4722	4.3202	5.1651	4.9588	3.8115	2.4794	2.8728	2.1750	1.0945	2.2027	3.4693	4.9577	6.2351	5.9349	4.1561
C3	2.4722	1.4455		1.4052	3.8115	4.9588	5.1651	4.3202	2.8728	2.4794	3.4693	2.2027	1.0945	2.1750	4.1561	5.9349	6.2351	4.9577
C4	2.8620	2.4722	1.4052		2.5315	3.8115	4.3202	3.8209	2.5030	1.4477	3.9579	3.4568	2.1715	1.0959	2.7576	4.6995	5.4148	4.6977
C5	3.8209	4.3202	3.8115	2.5315		1.4052	2.4722	2.8620	2.5030	1.4477	4.6977	5.4148	4.6995	2.7576	1.0959	2.1715	3.4568	3.9579
C6	4.3202	5.1651	4.9588	3.8115	1.4052		1.4455	2.4722	2.8728	2.4794	4.9577	6.2351	5.9349	4.1561	2.1750	1.0945	2.2027	3.4693
C7	3.8115	4.9588	5.1651	4.3202	2.4722	1.4455		1.4052	2.4794	2.8728	4.1561	5.9349	6.2351	4.9577	3.4693	2.2027	1.0945	2.1750
C8	2.5315	3.8115	4.3202	3.8209	2.8620	2.4722	1.4052		1.4477	2.5030	2.7576	4.6995	5.4148	4.6977	3.9579	3.4568	2.1715	1.0959
C9	1.4477	2.4794	2.8728	2.5030	2.5030	2.8728	2.4794	1.4477		1.4568	2.1987	3.4723	3.9673	3.4924	3.4924	3.9673	3.4723	2.1987
C10	2.5030	2.8728	2.4794	1.4477	1.4477	2.4794	2.8728	2.5030	1.4568		3.4924	3.9673	3.4723	2.1987	2.1987	3.4723	3.9673	3.4924
H11	1.0959	2.1750	3.4693	3.9579	4.6977	4.9577	4.1561	2.7576	2.1987	3.4924		2.5075	4.3660	5.0539	5.6515	6.0347	4.8624	2.5294
H12	2.1715	1.0945	2.2027	3.4568	5.4148	6.2351	5.9349	4.6995	3.4723	3.9673	2.5075		2.5277	4.3660	6.0347	7.3124	6.8616	4.8624
H13	3.4568	2.2027	1.0945	2.1715	4.6995	5.9349	6.2351	5.4148	3.9673	3.4723	4.3660	2.5277		2.5075	4.8624	6.8616	7.3124	6.0347
H14	3.9579	3.4693	2.1750	1.0959	2.7576	4.1561	4.9577	4.6977	3.4924	2.1987	5.0539	4.3660	2.5075		2.5294	4.8624	6.0347	5.6515
H15	4.6977	4.9577	4.1561	2.7576	1.0959	2.1750	3.4693	3.9579	3.4924	2.1987	5.6515	6.0347	4.8624	2.5294		2.5075	4.3660	5.0539
H16	5.4148	6.2351	5.9349	4.6995	2.1715	1.0945	2.2027	3.4568	3.9673	3.4723	6.0347	7.3124	6.8616	4.8624	2.5075		2.5277	4.3660
H17	4.6995	5.9349	6.2351	5.4148	3.4568	2.2027	1.0945	2.1715	3.4723	3.9673	4.8624	6.8616	7.3124	6.0347	4.3660	2.5277		2.5075
H18	2.7576	4.1561	4.9577	4.6977	3.9579	3.4693	2.1750	1.0959	2.1987	3.4924	2.5294	4.8624	6.0347	5.6515	5.0539	4.3660	2.5075

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.267	C1	C2	H12	120.104
C1	C9	C8	121.931	C1	C9	C10	119.035
C2	C1	C9	120.698	C2	C1	H11	120.322
C2	C3	C4	120.267	C2	C3	H13	119.629
C3	C2	H12	119.629	C3	C4	C10	120.698
C3	C4	H14	120.322	C4	C3	H13	120.104
C4	C10	C5	121.931	C4	C10	C9	119.035
C5	C6	C7	120.267	C5	C6	H16	120.104
C5	C10	C9	119.035	C6	C5	C10	120.698
C6	C5	H15	120.322	C6	C7	C8	120.267
C6	C7	H17	119.629	C7	C6	H16	119.629
C7	C8	C9	120.698	C7	C8	H18	120.322
C8	C7	H17	120.104	C8	C9	C10	119.035
C9	C1	H11	118.980	C9	C8	H18	118.980
C10	C4	H14	118.980	C10	C5	H15	118.980

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/SDD

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/SDD

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)