CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-384.972497
Energy at 298.15K	-384.980839
HF Energy	-383.389185
Nuclear repulsion energy	459.583633

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=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3260	3064	0.00
2	A_g	3230	3036	0.00
3	A_g	1623	1525	0.00
4	A_g	1499	1409	0.00
5	A_g	1469	1380	0.00
6	A_g	1189	1118	0.00
7	A_g	1059	995	0.00
8	A_g	775	729	0.00
9	A_g	517	486	0.00
10	A_u	959	902	0.00
11	A_u	856	805	0.00
12	A_u	635	597	0.00
13	A_u	189	177	0.00
14	B_1g	930	874	0.00
15	B_1g	738	694	0.00
16	B_1g	395	371	0.00
17	B_1u	3247	3051	26.74
18	B_1u	3226	3032	7.35
19	B_1u	1639	1541	4.40
20	B_1u	1417	1332	7.81
21	B_1u	1293	1216	9.76
22	B_1u	1146	1078	1.75
23	B_1u	806	758	0.00
24	B_1u	357	336	0.87
25	B_2g	968	909	0.00
26	B_2g	885	832	0.00
27	B_2g	748	703	0.00
28	B_2g	474	445	0.00
29	B_2u	3259	3064	21.89
30	B_2u	3228	3034	0.03
31	B_2u	1565	1471	8.46
32	B_2u	1494	1405	1.49
33	B_2u	1271	1195	2.85
34	B_2u	1192	1120	0.33
35	B_2u	1049	986	4.44
36	B_2u	619	581	3.65
37	B_3g	3246	3051	0.00
38	B_3g	3224	3031	0.00
39	B_3g	1685	1584	0.00
40	B_3g	1490	1401	0.00
41	B_3g	1266	1190	0.00
42	B_3g	1177	1106	0.00
43	B_3g	935	879	0.00
44	B_3g	506	475	0.00
45	B_3u	939	883	1.37
46	B_3u	809	760	90.59
47	B_3u	484	454	13.14
48	B_3u	172	162	1.89

Unscaled Zero Point Vibrational Energy (zpe) 32569.9 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 30612.4 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 MP2=FULL/6-31G(2df,p)

A	B	C
0.10495	0.04152	0.02975

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.235	1.397
C2	2.420	0.704
C3	2.420	-0.704
C4	1.235	-1.397
C5	-1.235	-1.397
C6	-2.420	-0.704
C7	-2.420	0.704
C8	-1.235	1.397
C9	0.000	0.713
C10	0.000	-0.713
H11	1.230	2.481
H12	3.361	1.240
H13	3.361	-1.240
H14	1.230	-2.481
H15	-1.230	-2.481
H16	-3.361	-1.240
H17	-3.361	1.240
H18	-1.230	2.481

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3734	2.4122	2.7933	3.7281	4.2155	3.7200	2.4691	1.4111	2.4445	1.0840	2.1318	3.3872	3.8774	4.5941	5.2980	4.5978	2.6920
C2	1.3734		1.4078	2.4122	4.2155	5.0413	4.8407	3.7200	2.4204	2.8047	2.1389	1.0825	2.1595	3.4000	4.8439	6.0991	5.8058	4.0594
C3	2.4122	1.4078		1.3734	3.7200	4.8407	5.0413	4.2155	2.8047	2.4204	3.4000	2.1595	1.0825	2.1389	4.0594	5.8058	6.0991	4.8439
C4	2.7933	2.4122	1.3734		2.4691	3.7200	4.2155	3.7281	2.4445	1.4111	3.8774	3.3872	2.1318	1.0840	2.6920	4.5978	5.2980	4.5941
C5	3.7281	4.2155	3.7200	2.4691		1.3734	2.4122	2.7933	2.4445	1.4111	4.5941	5.2980	4.5978	2.6920	1.0840	2.1318	3.3872	3.8774
C6	4.2155	5.0413	4.8407	3.7200	1.3734		1.4078	2.4122	2.8047	2.4204	4.8439	6.0991	5.8058	4.0594	2.1389	1.0825	2.1595	3.4000
C7	3.7200	4.8407	5.0413	4.2155	2.4122	1.4078		1.3734	2.4204	2.8047	4.0594	5.8058	6.0991	4.8439	3.4000	2.1595	1.0825	2.1389
C8	2.4691	3.7200	4.2155	3.7281	2.7933	2.4122	1.3734		1.4111	2.4445	2.6920	4.5978	5.2980	4.5941	3.8774	3.3872	2.1318	1.0840
C9	1.4111	2.4204	2.8047	2.4445	2.4445	2.8047	2.4204	1.4111		1.4263	2.1531	3.4017	3.8871	3.4223	3.4223	3.8871	3.4017	2.1531
C10	2.4445	2.8047	2.4204	1.4111	1.4111	2.4204	2.8047	2.4445	1.4263		3.4223	3.8871	3.4017	2.1531	2.1531	3.4017	3.8871	3.4223
H11	1.0840	2.1389	3.4000	3.8774	4.5941	4.8439	4.0594	2.6920	2.1531	3.4223		2.4658	4.2880	4.9614	5.5373	5.9088	4.7548	2.4590
H12	2.1318	1.0825	2.1595	3.3872	5.2980	6.0991	5.8058	4.5978	3.4017	3.8871	2.4658		2.4804	4.2880	5.9088	7.1643	6.7212	4.7548
H13	3.3872	2.1595	1.0825	2.1318	4.5978	5.8058	6.0991	5.2980	3.8871	3.4017	4.2880	2.4804		2.4658	4.7548	6.7212	7.1643	5.9088
H14	3.8774	3.4000	2.1389	1.0840	2.6920	4.0594	4.8439	4.5941	3.4223	2.1531	4.9614	4.2880	2.4658		2.4590	4.7548	5.9088	5.5373
H15	4.5941	4.8439	4.0594	2.6920	1.0840	2.1389	3.4000	3.8774	3.4223	2.1531	5.5373	5.9088	4.7548	2.4590		2.4658	4.2880	4.9614
H16	5.2980	6.0991	5.8058	4.5978	2.1318	1.0825	2.1595	3.3872	3.8871	3.4017	5.9088	7.1643	6.7212	4.7548	2.4658		2.4804	4.2880
H17	4.5978	5.8058	6.0991	5.2980	3.3872	2.1595	1.0825	2.1318	3.4017	3.8871	4.7548	6.7212	7.1643	5.9088	4.2880	2.4804		2.4658
H18	2.6920	4.0594	4.8439	4.5941	3.8774	3.4000	2.1389	1.0840	2.1531	3.4223	2.4590	4.7548	5.9088	5.5373	4.9614	4.2880	2.4658

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.294	C1	C2	H12	120.006
C1	C9	C8	122.055	C1	C9	C10	118.972
C2	C1	C9	120.734	C2	C1	H11	120.560
C2	C3	C4	120.294	C2	C3	H13	119.700
C3	C2	H12	119.700	C3	C4	C10	120.734
C3	C4	H14	120.560	C4	C3	H13	120.006
C4	C10	C5	122.055	C4	C10	C9	118.972
C5	C6	C7	120.294	C5	C6	H16	120.006
C5	C10	C9	118.972	C6	C5	C10	120.734
C6	C5	H15	120.560	C6	C7	C8	120.294
C6	C7	H17	119.700	C7	C6	H16	119.700
C7	C8	C9	120.734	C7	C8	H18	120.560
C8	C7	H17	120.006	C8	C9	C10	118.972
C9	C1	H11	118.707	C9	C8	H18	118.707
C10	C4	H14	118.707	C10	C5	H15	118.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)