CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULLultrafine/6-31+G**

	hartrees
Energy at 0K	-385.514806
Energy at 298.15K
HF Energy	-385.059955
Nuclear repulsion energy	457.152040

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 B2PLYP=FULLultrafine/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3238	0.00
2	A_g	3211	3211	0.00
3	A_g	1630	1630	0.00
4	A_g	1505	1505	0.00
5	A_g	1431	1431	0.00
6	A_g	1195	1195	0.00
7	A_g	1055	1055	0.00
8	A_g	776	776	0.00
9	A_g	520	520	0.00
10	A_u	946	946	0.00
11	A_u	836	836	0.00
12	A_u	529	529	0.00
13	A_u	175	175	0.00
14	B_1g	937	937	0.00
15	B_1g	723	723	0.00
16	B_1g	376	376	0.00
17	B_1u	3225	3225	53.38
18	B_1u	3206	3206	10.66
19	B_1u	1651	1651	2.64
20	B_1u	1430	1430	3.86
21	B_1u	1298	1298	8.04
22	B_1u	1157	1157	4.83
23	B_1u	809	809	0.17
24	B_1u	363	363	1.51
25	B_2g	959	959	0.00
26	B_2g	856	856	0.00
27	B_2g	525	525	0.00
28	B_2g	372	372	0.00
29	B_2u	3237	3237	44.63
30	B_2u	3208	3208	0.32
31	B_2u	1565	1565	7.03
32	B_2u	1425	1425	0.53
33	B_2u	1248	1248	1.06
34	B_2u	1186	1186	0.74
35	B_2u	1043	1043	8.23
36	B_2u	633	633	3.36
37	B_3g	3224	3224	0.00
38	B_3g	3204	3204	0.00
39	B_3g	1690	1690	0.00
40	B_3g	1502	1502	0.00
41	B_3g	1278	1278	0.00
42	B_3g	1180	1180	0.00
43	B_3g	949	949	0.00
44	B_3g	517	517	0.00
45	B_3u	949	949	1.73
46	B_3u	789	789	140.08
47	B_3u	463	463	20.31
48	B_3u	167	167	3.14

Unscaled Zero Point Vibrational Energy (zpe) 32193.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32193.9 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 B2PLYP=FULLultrafine/6-31+G**

A	B	C
0.10393	0.04102	0.02941

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.404
C2	2.434	0.709
C3	2.434	-0.709
C4	1.244	-1.404
C5	-1.244	-1.404
C6	-2.434	-0.709
C7	-2.434	0.709
C8	-1.244	1.404
C9	0.000	0.716
C10	0.000	-0.716
H11	1.242	2.489
H12	3.376	1.245
H13	3.376	-1.245
H14	1.242	-2.489
H15	-1.242	-2.489
H16	-3.376	-1.245
H17	-3.376	1.245
H18	-1.242	2.489

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3783	2.4246	2.8073	3.7514	4.2420	3.7438	2.4885	1.4216	2.4579	1.0850	2.1381	3.4000	3.8923	4.6187	5.3257	4.6233	2.7128
C2	1.3783		1.4173	2.4246	4.2420	5.0710	4.8690	3.7438	2.4345	2.8207	2.1424	1.0837	2.1686	3.4123	4.8724	6.1304	5.8355	4.0849
C3	2.4246	1.4173		1.3783	3.7438	4.8690	5.0710	4.2420	2.8207	2.4345	3.4123	2.1686	1.0837	2.1424	4.0849	5.8355	6.1304	4.8724
C4	2.8073	2.4246	1.3783		2.4885	3.7438	4.2420	3.7514	2.4579	1.4216	3.8923	3.4000	2.1381	1.0850	2.7128	4.6233	5.3257	4.6187
C5	3.7514	4.2420	3.7438	2.4885		1.3783	2.4246	2.8073	2.4579	1.4216	4.6187	5.3257	4.6233	2.7128	1.0850	2.1381	3.4000	3.8923
C6	4.2420	5.0710	4.8690	3.7438	1.3783		1.4173	2.4246	2.8207	2.4345	4.8724	6.1304	5.8355	4.0849	2.1424	1.0837	2.1686	3.4123
C7	3.7438	4.8690	5.0710	4.2420	2.4246	1.4173		1.3783	2.4345	2.8207	4.0849	5.8355	6.1304	4.8724	3.4123	2.1686	1.0837	2.1424
C8	2.4885	3.7438	4.2420	3.7514	2.8073	2.4246	1.3783		1.4216	2.4579	2.7128	4.6233	5.3257	4.6187	3.8923	3.4000	2.1381	1.0850
C9	1.4216	2.4345	2.8207	2.4579	2.4579	2.8207	2.4345	1.4216		1.4321	2.1645	3.4175	3.9044	3.4370	3.4370	3.9044	3.4175	2.1645
C10	2.4579	2.8207	2.4345	1.4216	1.4216	2.4345	2.8207	2.4579	1.4321		3.4370	3.9044	3.4175	2.1645	2.1645	3.4175	3.9044	3.4370
H11	1.0850	2.1424	3.4123	3.8923	4.6187	4.8724	4.0849	2.7128	2.1645	3.4370		2.4702	4.3002	4.9772	5.5628	5.9387	4.7831	2.4844
H12	2.1381	1.0837	2.1686	3.4000	5.3257	6.1304	5.8355	4.6233	3.4175	3.9044	2.4702		2.4894	4.3002	5.9387	7.1970	6.7527	4.7831
H13	3.4000	2.1686	1.0837	2.1381	4.6233	5.8355	6.1304	5.3257	3.9044	3.4175	4.3002	2.4894		2.4702	4.7831	6.7527	7.1970	5.9387
H14	3.8923	3.4123	2.1424	1.0850	2.7128	4.0849	4.8724	4.6187	3.4370	2.1645	4.9772	4.3002	2.4702		2.4844	4.7831	5.9387	5.5628
H15	4.6187	4.8724	4.0849	2.7128	1.0850	2.1424	3.4123	3.8923	3.4370	2.1645	5.5628	5.9387	4.7831	2.4844		2.4702	4.3002	4.9772
H16	5.3257	6.1304	5.8355	4.6233	2.1381	1.0837	2.1686	3.4000	3.9044	3.4175	5.9387	7.1970	6.7527	4.7831	2.4702		2.4894	4.3002
H17	4.6233	5.8355	6.1304	5.3257	3.4000	2.1686	1.0837	2.1381	3.4175	3.9044	4.7831	6.7527	7.1970	5.9387	4.3002	2.4894		2.4702
H18	2.7128	4.0849	4.8724	4.6187	3.8923	3.4123	2.1424	1.0850	2.1645	3.4370	2.4844	4.7831	5.9387	5.5628	4.9772	4.3002	2.4702

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.281	C1	C2	H12	120.076
C1	C9	C8	122.146	C1	C9	C10	118.927
C2	C1	C9	120.792	C2	C1	H11	120.388
C2	C3	C4	120.281	C2	C3	H13	119.644
C3	C2	H12	119.644	C3	C4	C10	120.792
C3	C4	H14	120.388	C4	C3	H13	120.076
C4	C10	C5	122.146	C4	C10	C9	118.927
C5	C6	C7	120.281	C5	C6	H16	120.076
C5	C10	C9	118.927	C6	C5	C10	120.792
C6	C5	H15	120.388	C6	C7	C8	120.281
C6	C7	H17	119.644	C7	C6	H16	119.644
C7	C8	C9	120.792	C7	C8	H18	120.388
C8	C7	H17	120.076	C8	C9	C10	118.927
C9	C1	H11	118.820	C9	C8	H18	118.820
C10	C4	H14	118.820	C10	C5	H15	118.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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: B2PLYP=FULLultrafine/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)