CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-385.167206
Energy at 298.15K	-385.159369
HF Energy	-383.347417
Nuclear repulsion energy	459.871737

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3373	3373	0.00
2	A_g	3346	3346	0.00
3	A_g	1781	1781	0.00
4	A_g	1615	1615	0.00
5	A_g	1487	1487	0.00
6	A_g	1276	1276	0.00
7	A_g	1114	1114	0.00
8	A_g	829	829	0.00
9	A_g	549	549	0.00
10	A_u	1099	1099	0.00
11	A_u	935	935	0.00
12	A_u	681	681	0.00
13	A_u	205	205	0.00
14	B_1g	1066	1066	0.00
15	B_1g	805	805	0.00
16	B_1g	430	430	0.00
17	B_1u	3360	3360	85.94
18	B_1u	3338	3338	2.23
19	B_1u	1802	1802	7.74
20	B_1u	1529	1529	3.95
21	B_1u	1382	1382	6.85
22	B_1u	1238	1238	3.51
23	B_1u	855	855	1.68
24	B_1u	387	387	1.67
25	B_2g	1106	1106	0.00
26	B_2g	985	985	0.00
27	B_2g	852	852	0.00
28	B_2g	517	517	0.00
29	B_2u	3371	3371	68.81
30	B_2u	3340	3340	2.59
31	B_2u	1676	1676	11.52
32	B_2u	1468	1468	1.94
33	B_2u	1303	1303	0.17
34	B_2u	1188	1188	3.15
35	B_2u	1071	1071	2.27
36	B_2u	671	671	5.21
37	B_3g	3357	3357	0.00
38	B_3g	3335	3335	0.00
39	B_3g	1841	1841	0.00
40	B_3g	1613	1613	0.00
41	B_3g	1363	1363	0.00
42	B_3g	1266	1266	0.00
43	B_3g	1017	1017	0.00
44	B_3g	553	553	0.00
45	B_3u	1081	1081	3.18
46	B_3u	880	880	115.80
47	B_3u	532	532	18.28
48	B_3u	187	187	1.96

Unscaled Zero Point Vibrational Energy (zpe) 34526.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 34526.7 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 CBS-Q

A	B	C
0.10333	0.04085	0.02928

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

Geometric Data calculated at CBS-Q

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.394
C2	2.419	0.709
C3	2.419	-0.709
C4	1.244	-1.394
C5	-1.244	-1.394
C6	-2.419	-0.709
C7	-2.419	0.709
C8	-1.244	1.394
C9	0.000	0.705
C10	0.000	-0.705
H11	1.241	2.473
H12	3.357	1.240
H13	3.357	-1.240
H14	1.241	-2.473
H15	-1.241	-2.473
H16	-3.357	-1.240
H17	-3.357	1.240
H18	-1.241	2.473

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3602	2.4094	2.7883	3.7370	4.2241	3.7267	2.4880	1.4221	2.4402	1.0789	2.1190	3.3776	3.8672	4.5970	5.3024	4.6041	2.7094
C2	1.3602		1.4186	2.4094	4.2241	5.0420	4.8383	3.7267	2.4192	2.8023	2.1209	1.0782	2.1638	3.3933	4.8504	6.0968	5.8010	4.0633
C3	2.4094	1.4186		1.3602	3.7267	4.8383	5.0420	4.2241	2.8023	2.4192	3.3933	2.1638	1.0782	2.1209	4.0633	5.8010	6.0968	4.8504
C4	2.7883	2.4094	1.3602		2.4880	3.7267	4.2241	3.7370	2.4402	1.4221	3.8672	3.3776	2.1190	1.0789	2.7094	4.6041	5.3024	4.5970
C5	3.7370	4.2241	3.7267	2.4880		1.3602	2.4094	2.7883	2.4402	1.4221	4.5970	5.3024	4.6041	2.7094	1.0789	2.1190	3.3776	3.8672
C6	4.2241	5.0420	4.8383	3.7267	1.3602		1.4186	2.4094	2.8023	2.4192	4.8504	6.0968	5.8010	4.0633	2.1209	1.0782	2.1638	3.3933
C7	3.7267	4.8383	5.0420	4.2241	2.4094	1.4186		1.3602	2.4192	2.8023	4.0633	5.8010	6.0968	4.8504	3.3933	2.1638	1.0782	2.1209
C8	2.4880	3.7267	4.2241	3.7370	2.7883	2.4094	1.3602		1.4221	2.4402	2.7094	4.6041	5.3024	4.5970	3.8672	3.3776	2.1190	1.0789
C9	1.4221	2.4192	2.8023	2.4402	2.4402	2.8023	2.4192	1.4221		1.4103	2.1602	3.3999	3.8805	3.4120	3.4120	3.8805	3.3999	2.1602
C10	2.4402	2.8023	2.4192	1.4221	1.4221	2.4192	2.8023	2.4402	1.4103		3.4120	3.8805	3.3999	2.1602	2.1602	3.3999	3.8805	3.4120
H11	1.0789	2.1209	3.3933	3.8672	4.5970	4.8504	4.0633	2.7094	2.1602	3.4120		2.4489	4.2742	4.9461	5.5342	5.9110	4.7611	2.4827
H12	2.1190	1.0782	2.1638	3.3776	5.3024	6.0968	5.8010	4.6041	3.3999	3.8805	2.4489		2.4810	4.2742	5.9110	7.1586	6.7149	4.7611
H13	3.3776	2.1638	1.0782	2.1190	4.6041	5.8010	6.0968	5.3024	3.8805	3.3999	4.2742	2.4810		2.4489	4.7611	6.7149	7.1586	5.9110
H14	3.8672	3.3933	2.1209	1.0789	2.7094	4.0633	4.8504	4.5970	3.4120	2.1602	4.9461	4.2742	2.4489		2.4827	4.7611	5.9110	5.5342
H15	4.5970	4.8504	4.0633	2.7094	1.0789	2.1209	3.3933	3.8672	3.4120	2.1602	5.5342	5.9110	4.7611	2.4827		2.4489	4.2742	4.9461
H16	5.3024	6.0968	5.8010	4.6041	2.1190	1.0782	2.1638	3.3776	3.8805	3.3999	5.9110	7.1586	6.7149	4.7611	2.4489		2.4810	4.2742
H17	4.6041	5.8010	6.0968	5.3024	3.3776	2.1638	1.0782	2.1190	3.3999	3.8805	4.7611	6.7149	7.1586	5.9110	4.2742	2.4810		2.4489
H18	2.7094	4.0633	4.8504	4.5970	3.8672	3.3933	2.1209	1.0789	2.1602	3.4120	2.4827	4.7611	5.9110	5.5342	4.9461	4.2742	2.4489

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.234	C1	C2	H12	120.250
C1	C9	C8	122.041	C1	C9	C10	118.979
C2	C1	C9	120.787	C2	C1	H11	120.377
C2	C3	C4	120.234	C2	C3	H13	119.516
C3	C2	H12	119.516	C3	C4	C10	120.787
C3	C4	H14	120.377	C4	C3	H13	120.250
C4	C10	C5	122.041	C4	C10	C9	118.979
C5	C6	C7	120.234	C5	C6	H16	120.250
C5	C10	C9	118.979	C6	C5	C10	120.787
C6	C5	H15	120.377	C6	C7	C8	120.234
C6	C7	H17	119.516	C7	C6	H16	119.516
C7	C8	C9	120.787	C7	C8	H18	120.377
C8	C7	H17	120.250	C8	C9	C10	118.979
C9	C1	H11	118.836	C9	C8	H18	118.836
C10	C4	H14	118.836	C10	C5	H15	118.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)