CCCBDB calculation results Page

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

Energy calculated at MP4/6-31G*

	hartrees
Energy at 0K	-384.730228
Energy at 298.15K	-384.737761
HF Energy	-383.350550
Nuclear repulsion energy	455.648692

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 MP4/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	3196	3052
2	A_g	3166	3023
3	A_g	1628	1555
4	A_g	1503	1435
5	A_g	1435	1371
6	A_g	1201	1147
7	A_g	1055	1007
8	A_g	773	738
9	A_g	516	493
10	A_u	853	814
11	A_u	800	764
12	A_u	492	470
13	A_u	179	171
14	B_1g	867	828
15	B_1g	702	670
16	B_1g	367	350
17	B_1u	3182	3039
18	B_1u	3162	3019
19	B_1u	1647	1572
20	B_1u	1423	1359
21	B_1u	1297	1238
22	B_1u	1154	1102
23	B_1u	804	768
24	B_1u	357	341
25	B_2g	883	843
26	B_2g	810	774
27	B_2g	437	418
28	B_2g	260	248
29	B_2u	3195	3051
30	B_2u	3163	3020
31	B_2u	1564	1493
32	B_2u	1420	1356
33	B_2u	1246	1189
34	B_2u	1191	1137
35	B_2u	1041	994
36	B_2u	625	597
37	B_3g	3182	3038
38	B_3g	3160	3017
39	B_3g	1690	1614
40	B_3g	1497	1430
41	B_3g	1269	1212
42	B_3g	1181	1128
43	B_3g	937	895
44	B_3g	511	488
45	B_3u	870	830
46	B_3u	756	721
47	B_3u	448	428
48	B_3u	164	157

Unscaled Zero Point Vibrational Energy (zpe) 31630.5 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 30200.8 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 MP4/6-31G*

A	B	C
0.10326	0.04078	0.02923

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

Geometric Data calculated at MP4/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.248	1.408
C2	2.442	0.711
C3	2.442	-0.711
C4	1.248	-1.408
C5	-1.248	-1.408
C6	-2.442	-0.711
C7	-2.442	0.711
C8	-1.248	1.408
C9	0.000	0.717
C10	0.000	-0.717
H11	1.245	2.501
H12	3.390	1.251
H13	3.390	-1.251
H14	1.245	-2.501
H15	-1.245	-2.501
H16	-3.390	-1.251
H17	-3.390	1.251
H18	-1.245	2.501

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3826	2.4322	2.8159	3.7623	4.2544	3.7544	2.4951	1.4263	2.4638	1.0927	2.1481	3.4144	3.9086	4.6356	5.3455	4.6402	2.7213
C2	1.3826		1.4219	2.4322	4.2544	5.0860	4.8832	3.7544	2.4416	2.8283	2.1530	1.0911	2.1788	3.4274	4.8891	6.1526	5.8565	4.0978
C3	2.4322	1.4219		1.3826	3.7544	4.8832	5.0860	4.2544	2.8283	2.4416	3.4274	2.1788	1.0911	2.1530	4.0978	5.8565	6.1526	4.8891
C4	2.8159	2.4322	1.3826		2.4951	3.7544	4.2544	3.7623	2.4638	1.4263	3.9086	3.4144	2.1481	1.0927	2.7213	4.6402	5.3455	4.6356
C5	3.7623	4.2544	3.7544	2.4951		1.3826	2.4322	2.8159	2.4638	1.4263	4.6356	5.3455	4.6402	2.7213	1.0927	2.1481	3.4144	3.9086
C6	4.2544	5.0860	4.8832	3.7544	1.3826		1.4219	2.4322	2.8283	2.4416	4.8891	6.1526	5.8565	4.0978	2.1530	1.0911	2.1788	3.4274
C7	3.7544	4.8832	5.0860	4.2544	2.4322	1.4219		1.3826	2.4416	2.8283	4.0978	5.8565	6.1526	4.8891	3.4274	2.1788	1.0911	2.1530
C8	2.4951	3.7544	4.2544	3.7623	2.8159	2.4322	1.3826		1.4263	2.4638	2.7213	4.6402	5.3455	4.6356	3.9086	3.4144	2.1481	1.0927
C9	1.4263	2.4416	2.8283	2.4638	2.4638	2.8283	2.4416	1.4263		1.4333	2.1753	3.4317	3.9194	3.4497	3.4497	3.9194	3.4317	2.1753
C10	2.4638	2.8283	2.4416	1.4263	1.4263	2.4416	2.8283	2.4638	1.4333		3.4497	3.9194	3.4317	2.1753	2.1753	3.4317	3.9194	3.4497
H11	1.0927	2.1530	3.4274	3.9086	4.6356	4.8891	4.0978	2.7213	2.1753	3.4497		2.4828	4.3213	5.0013	5.5866	5.9626	4.8003	2.4895
H12	2.1481	1.0911	2.1788	3.4144	5.3455	6.1526	5.8565	4.6402	3.4317	3.9194	2.4828		2.5013	4.3213	5.9626	7.2265	6.7799	4.8003
H13	3.4144	2.1788	1.0911	2.1481	4.6402	5.8565	6.1526	5.3455	3.9194	3.4317	4.3213	2.5013		2.4828	4.8003	6.7799	7.2265	5.9626
H14	3.9086	3.4274	2.1530	1.0927	2.7213	4.0978	4.8891	4.6356	3.4497	2.1753	5.0013	4.3213	2.4828		2.4895	4.8003	5.9626	5.5866
H15	4.6356	4.8891	4.0978	2.7213	1.0927	2.1530	3.4274	3.9086	3.4497	2.1753	5.5866	5.9626	4.8003	2.4895		2.4828	4.3213	5.0013
H16	5.3455	6.1526	5.8565	4.6402	2.1481	1.0911	2.1788	3.4144	3.9194	3.4317	5.9626	7.2265	6.7799	4.8003	2.4828		2.5013	4.3213
H17	4.6402	5.8565	6.1526	5.3455	3.4144	2.1788	1.0911	2.1481	3.4317	3.9194	4.8003	6.7799	7.2265	5.9626	4.3213	2.5013		2.4828
H18	2.7213	4.0978	4.8891	4.6356	3.9086	3.4274	2.1530	1.0927	2.1753	3.4497	2.4895	4.8003	5.9626	5.5866	5.0013	4.3213	2.4828

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.273	C1	C2	H12	120.083
C1	C9	C8	122.013	C1	C9	C10	118.994
C2	C1	C9	120.733	C2	C1	H11	120.421
C2	C3	C4	120.273	C2	C3	H13	119.643
C3	C2	H12	119.643	C3	C4	C10	120.733
C3	C4	H14	120.421	C4	C3	H13	120.083
C4	C10	C5	122.013	C4	C10	C9	118.994
C5	C6	C7	120.273	C5	C6	H16	120.083
C5	C10	C9	118.994	C6	C5	C10	120.733
C6	C5	H15	120.421	C6	C7	C8	120.273
C6	C7	H17	119.643	C7	C6	H16	119.643
C7	C8	C9	120.733	C7	C8	H18	120.421
C8	C7	H17	120.083	C8	C9	C10	118.994
C9	C1	H11	118.846	C9	C8	H18	118.846
C10	C4	H14	118.846	C10	C5	H15	118.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)