CCCBDB calculation results Page

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

Energy calculated at CCD/TZVP

	hartrees
Energy at 0K	-384.849719
Energy at 298.15K
HF Energy	-383.464316
Nuclear repulsion energy	458.534112

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 CCD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3243	3074	0.00
2	A_g	3216	3049	0.00
3	A_g	1661	1575	0.00
4	A_g	1517	1438	0.00
5	A_g	1429	1355	0.00
6	A_g	1206	1144	0.00
7	A_g	1058	1003	0.00
8	A_g	788	747	0.00
9	A_g	522	495	0.00
10	A_u	745	706	0.00
11	A_u	659	625	0.00
12	A_u	148	140	0.00
13	A_u	1394i	1322i	0.00
14	B_1g	731	693	0.00
15	B_1g	625	593	0.00
16	B_1g	44	41	0.00
17	B_1u	3230	3062	53.28
18	B_1u	3210	3043	6.72
19	B_1u	1681	1593	2.48
20	B_1u	1437	1363	4.51
21	B_1u	1306	1238	7.09
22	B_1u	1165	1105	2.54
23	B_1u	809	767	0.09
24	B_1u	363	344	1.02
25	B_2g	778	738	0.00
26	B_2g	642	609	0.00
27	B_2g	510i	483i	0.00
28	B_2g	2295i	2176i	0.00
29	B_2u	3242	3073	41.34
30	B_2u	3213	3046	0.63
31	B_2u	1575	1493	6.77
32	B_2u	1401	1328	0.66
33	B_2u	1238	1174	0.44
34	B_2u	1162	1102	1.98
35	B_2u	1036	982	4.34
36	B_2u	633	601	3.73
37	B_3g	3229	3061	0.00
38	B_3g	3209	3042	0.00
39	B_3g	1720	1630	0.00
40	B_3g	1515	1437	0.00
41	B_3g	1283	1216	0.00
42	B_3g	1193	1131	0.00
43	B_3g	941	892	0.00
44	B_3g	517	490	0.00
45	B_3u	757	718	36.61
46	B_3u	613	581	109.57
47	B_3u	130	124	1.88
48	B_3u	433i	410i	1.99

Unscaled Zero Point Vibrational Energy (zpe) 28094.5 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 26633.6 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 CCD/TZVP

A	B	C
0.10461	0.04126	0.02959

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

Geometric Data calculated at CCD/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.399
C2	2.426	0.709
C3	2.426	-0.709
C4	1.244	-1.399
C5	-1.244	-1.399
C6	-2.426	-0.709
C7	-2.426	0.709
C8	-1.244	1.399
C9	0.000	0.708
C10	0.000	-0.708
H11	1.239	2.483
H12	3.368	1.243
H13	3.368	-1.243
H14	1.239	-2.483
H15	-1.239	-2.483
H16	-3.368	-1.243
H17	-3.368	1.243
H18	-1.239	2.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3686	2.4166	2.7973	3.7432	4.2317	3.7337	2.4872	1.4223	2.4467	1.0839	2.1298	3.3897	3.8812	4.6074	5.3144	4.6139	2.7090
C2	1.3686		1.4182	2.4166	4.2317	5.0546	4.8516	3.7337	2.4258	2.8096	2.1339	1.0827	2.1674	3.4051	4.8598	6.1135	5.8180	4.0715
C3	2.4166	1.4182		1.3686	3.7337	4.8516	5.0546	4.2317	2.8096	2.4258	3.4051	2.1674	1.0827	2.1339	4.0715	5.8180	6.1135	4.8598
C4	2.7973	2.4166	1.3686		2.4872	3.7337	4.2317	3.7432	2.4467	1.4223	3.8812	3.3897	2.1298	1.0839	2.7090	4.6139	5.3144	4.6074
C5	3.7432	4.2317	3.7337	2.4872		1.3686	2.4166	2.7973	2.4467	1.4223	4.6074	5.3144	4.6139	2.7090	1.0839	2.1298	3.3897	3.8812
C6	4.2317	5.0546	4.8516	3.7337	1.3686		1.4182	2.4166	2.8096	2.4258	4.8598	6.1135	5.8180	4.0715	2.1339	1.0827	2.1674	3.4051
C7	3.7337	4.8516	5.0546	4.2317	2.4166	1.4182		1.3686	2.4258	2.8096	4.0715	5.8180	6.1135	4.8598	3.4051	2.1674	1.0827	2.1339
C8	2.4872	3.7337	4.2317	3.7432	2.7973	2.4166	1.3686		1.4223	2.4467	2.7090	4.6139	5.3144	4.6074	3.8812	3.3897	2.1298	1.0839
C9	1.4223	2.4258	2.8096	2.4467	2.4467	2.8096	2.4258	1.4223		1.4168	2.1640	3.4098	3.8922	3.4231	3.4231	3.8922	3.4098	2.1640
C10	2.4467	2.8096	2.4258	1.4223	1.4223	2.4258	2.8096	2.4467	1.4168		3.4231	3.8922	3.4098	2.1640	2.1640	3.4098	3.8922	3.4231
H11	1.0839	2.1339	3.4051	3.8812	4.6074	4.8598	4.0715	2.7090	2.1640	3.4231		2.4632	4.2907	4.9651	5.5492	5.9247	4.7707	2.4782
H12	2.1298	1.0827	2.1674	3.3897	5.3144	6.1135	5.8180	4.6139	3.4098	3.8922	2.4632		2.4859	4.2907	5.9247	7.1795	6.7354	4.7707
H13	3.3897	2.1674	1.0827	2.1298	4.6139	5.8180	6.1135	5.3144	3.8922	3.4098	4.2907	2.4859		2.4632	4.7707	6.7354	7.1795	5.9247
H14	3.8812	3.4051	2.1339	1.0839	2.7090	4.0715	4.8598	4.6074	3.4231	2.1640	4.9651	4.2907	2.4632		2.4782	4.7707	5.9247	5.5492
H15	4.6074	4.8598	4.0715	2.7090	1.0839	2.1339	3.4051	3.8812	3.4231	2.1640	5.5492	5.9247	4.7707	2.4782		2.4632	4.2907	4.9651
H16	5.3144	6.1135	5.8180	4.6139	2.1298	1.0827	2.1674	3.3897	3.8922	3.4098	5.9247	7.1795	6.7354	4.7707	2.4632		2.4859	4.2907
H17	4.6139	5.8180	6.1135	5.3144	3.3897	2.1674	1.0827	2.1298	3.4098	3.8922	4.7707	6.7354	7.1795	5.9247	4.2907	2.4859		2.4632
H18	2.7090	4.0715	4.8598	4.6074	3.8812	3.4051	2.1339	1.0839	2.1640	3.4231	2.4782	4.7707	5.9247	5.5492	4.9651	4.2907	2.4632

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.256	C1	C2	H12	120.198
C1	C9	C8	121.936	C1	C9	C10	119.032
C2	C1	C9	120.712	C2	C1	H11	120.495
C2	C3	C4	120.256	C2	C3	H13	119.546
C3	C2	H12	119.546	C3	C4	C10	120.712
C3	C4	H14	120.495	C4	C3	H13	120.198
C4	C10	C5	121.936	C4	C10	C9	119.032
C5	C6	C7	120.256	C5	C6	H16	120.198
C5	C10	C9	119.032	C6	C5	C10	120.712
C6	C5	H15	120.495	C6	C7	C8	120.256
C6	C7	H17	119.546	C7	C6	H16	119.546
C7	C8	C9	120.712	C7	C8	H18	120.495
C8	C7	H17	120.198	C8	C9	C10	119.032
C9	C1	H11	118.793	C9	C8	H18	118.793
C10	C4	H14	118.793	C10	C5	H15	118.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CCD/TZVP

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: CCD/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)