CCCBDB calculation results Page

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

Energy calculated at MP2/aug-cc-pVDZ

	hartrees
Energy at 0K	-384.739145
Energy at 298.15K	-384.747354
HF Energy	-383.389348
Nuclear repulsion energy	454.005816

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3224	3092	0.00
2	A_g	3193	3062	0.00
3	A_g	1607	1541	0.00
4	A_g	1476	1415	0.00
5	A_g	1443	1384	0.00
6	A_g	1163	1116	0.00
7	A_g	1043	1000	0.00
8	A_g	765	734	0.00
9	A_g	513	492	0.00
10	A_u	930	892	0.00
11	A_u	831	797	0.00
12	A_u	595	570	0.00
13	A_u	181	174	0.00
14	B_1g	928	890	0.00
15	B_1g	720	690	0.00
16	B_1g	389	373	0.00
17	B_1u	3210	3078	38.06
18	B_1u	3190	3059	10.69
19	B_1u	1614	1547	1.22
20	B_1u	1390	1333	6.57
21	B_1u	1269	1217	6.55
22	B_1u	1137	1091	3.35
23	B_1u	793	761	0.02
24	B_1u	360	345	1.17
25	B_2g	933	895	0.00
26	B_2g	852	817	0.00
27	B_2g	660	633	0.00
28	B_2g	458	439	0.00
29	B_2u	3223	3091	33.61
30	B_2u	3193	3062	0.04
31	B_2u	1541	1478	5.57
32	B_2u	1493	1432	0.49
33	B_2u	1246	1195	1.14
34	B_2u	1163	1115	0.13
35	B_2u	1033	990	7.80
36	B_2u	614	589	3.05
37	B_3g	3210	3078	0.00
38	B_3g	3189	3058	0.00
39	B_3g	1666	1598	0.00
40	B_3g	1459	1400	0.00
41	B_3g	1243	1192	0.00
42	B_3g	1151	1104	0.00
43	B_3g	921	883	0.00
44	B_3g	499	479	0.00
45	B_3u	944	905	2.98
46	B_3u	790	758	113.55
47	B_3u	481	462	24.58
48	B_3u	175	167	2.83

Unscaled Zero Point Vibrational Energy (zpe) 32049.6 cm^-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 30735.6 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/aug-cc-pVDZ

A	B	C
0.10236	0.04053	0.02904

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

Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.249	1.415
C2	2.450	0.712
C3	2.450	-0.712
C4	1.249	-1.415
C5	-1.249	-1.415
C6	-2.450	-0.712
C7	-2.450	0.712
C8	-1.249	1.415
C9	0.000	0.722
C10	0.000	-0.722
H11	1.247	2.510
H12	3.401	1.254
H13	3.401	-1.254
H14	1.247	-2.510
H15	-1.247	-2.510
H16	-3.401	-1.254
H17	-3.401	1.254
H18	-1.247	2.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3916	2.4430	2.8297	3.7743	4.2669	3.7650	2.4976	1.4283	2.4746	1.0955	2.1580	3.4286	3.9253	4.6516	5.3612	4.6524	2.7258
C2	1.3916		1.4248	2.4430	4.2669	5.1031	4.9002	3.7650	2.4501	2.8389	2.1633	1.0943	2.1843	3.4400	4.9047	6.1726	5.8759	4.1112
C3	2.4430	1.4248		1.3916	3.7650	4.9002	5.1031	4.2669	2.8389	2.4501	3.4400	2.1843	1.0943	2.1633	4.1112	5.8759	6.1726	4.9047
C4	2.8297	2.4430	1.3916		2.4976	3.7650	4.2669	3.7743	2.4746	1.4283	3.9253	3.4286	2.1580	1.0955	2.7258	4.6524	5.3612	4.6516
C5	3.7743	4.2669	3.7650	2.4976		1.3916	2.4430	2.8297	2.4746	1.4283	4.6516	5.3612	4.6524	2.7258	1.0955	2.1580	3.4286	3.9253
C6	4.2669	5.1031	4.9002	3.7650	1.3916		1.4248	2.4430	2.8389	2.4501	4.9047	6.1726	5.8759	4.1112	2.1633	1.0943	2.1843	3.4400
C7	3.7650	4.9002	5.1031	4.2669	2.4430	1.4248		1.3916	2.4501	2.8389	4.1112	5.8759	6.1726	4.9047	3.4400	2.1843	1.0943	2.1633
C8	2.4976	3.7650	4.2669	3.7743	2.8297	2.4430	1.3916		1.4283	2.4746	2.7258	4.6524	5.3612	4.6516	3.9253	3.4286	2.1580	1.0955
C9	1.4283	2.4501	2.8389	2.4746	2.4746	2.8389	2.4501	1.4283		1.4431	2.1806	3.4423	3.9331	3.4642	3.4642	3.9331	3.4423	2.1806
C10	2.4746	2.8389	2.4501	1.4283	1.4283	2.4501	2.8389	2.4746	1.4431		3.4642	3.9331	3.4423	2.1806	2.1806	3.4423	3.9331	3.4642
H11	1.0955	2.1633	3.4400	3.9253	4.6516	4.9047	4.1112	2.7258	2.1806	3.4642		2.4933	4.3371	5.0208	5.6062	5.9813	4.8148	2.4943
H12	2.1580	1.0943	2.1843	3.4286	5.3612	6.1726	5.8759	4.6524	3.4423	3.9331	2.4933		2.5083	4.3371	5.9813	7.2495	6.8017	4.8148
H13	3.4286	2.1843	1.0943	2.1580	4.6524	5.8759	6.1726	5.3612	3.9331	3.4423	4.3371	2.5083		2.4933	4.8148	6.8017	7.2495	5.9813
H14	3.9253	3.4400	2.1633	1.0955	2.7258	4.1112	4.9047	4.6516	3.4642	2.1806	5.0208	4.3371	2.4933		2.4943	4.8148	5.9813	5.6062
H15	4.6516	4.9047	4.1112	2.7258	1.0955	2.1633	3.4400	3.9253	3.4642	2.1806	5.6062	5.9813	4.8148	2.4943		2.4933	4.3371	5.0208
H16	5.3612	6.1726	5.8759	4.6524	2.1580	1.0943	2.1843	3.4286	3.9331	3.4423	5.9813	7.2495	6.8017	4.8148	2.4933		2.5083	4.3371
H17	4.6524	5.8759	6.1726	5.3612	3.4286	2.1843	1.0943	2.1580	3.4423	3.9331	4.8148	6.8017	7.2495	5.9813	4.3371	2.5083		2.4933
H18	2.7258	4.1112	4.9047	4.6516	3.9253	3.4400	2.1633	1.0955	2.1806	3.4642	2.4943	4.8148	5.9813	5.6062	5.0208	4.3371	2.4933

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.318	C1	C2	H12	120.007
C1	C9	C8	121.924	C1	C9	C10	119.038
C2	C1	C9	120.644	C2	C1	H11	120.404
C2	C3	C4	120.318	C2	C3	H13	119.675
C3	C2	H12	119.675	C3	C4	C10	120.644
C3	C4	H14	120.404	C4	C3	H13	120.007
C4	C10	C5	121.924	C4	C10	C9	119.038
C5	C6	C7	120.318	C5	C6	H16	120.007
C5	C10	C9	119.038	C6	C5	C10	120.644
C6	C5	H15	120.404	C6	C7	C8	120.318
C6	C7	H17	119.675	C7	C6	H16	119.675
C7	C8	C9	120.644	C7	C8	H18	120.404
C8	C7	H17	120.007	C8	C9	C10	119.038
C9	C1	H11	118.952	C9	C8	H18	118.952
C10	C4	H14	118.952	C10	C5	H15	118.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)