CCCBDB calculation results Page

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

Energy calculated at CCSD/TZVP

	hartrees
Energy at 0K	-384.861216
Energy at 298.15K
HF Energy	-383.464028
Nuclear repulsion energy	458.171868

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 CCSD/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3235	3088	0.00
2	A_g	3208	3062	0.00
3	A_g	1654	1578	0.00
4	A_g	1512	1443	0.00
5	A_g	1422	1358	0.00
6	A_g	1203	1148	0.00
7	A_g	1054	1006	0.00
8	A_g	785	750	0.00
9	A_g	521	497	0.00
10	A_u	744	711	0.00
11	A_u	664	634	0.00
12	A_u	149	142	0.00
13	A_u	1361i	1299i	0.00
14	B_1g	733	700	0.00
15	B_1g	628	599	0.00
16	B_1g	93	89	0.00
17	B_1u	3222	3075	54.52
18	B_1u	3203	3057	6.41
19	B_1u	1672	1596	3.02
20	B_1u	1433	1368	3.78
21	B_1u	1301	1242	6.68
22	B_1u	1161	1108	3.02
23	B_1u	805	768	0.30
24	B_1u	362	345	1.10
25	B_2g	779	743	0.00
26	B_2g	647	617	0.00
27	B_2g	485i	463i	0.00
28	B_2g	2249i	2146i	0.00
29	B_2u	3234	3087	42.49
30	B_2u	3205	3059	0.76
31	B_2u	1568	1497	6.99
32	B_2u	1393	1329	0.71
33	B_2u	1234	1177	0.37
34	B_2u	1157	1105	1.87
35	B_2u	1031	984	4.20
36	B_2u	631	603	3.59
37	B_3g	3221	3074	0.00
38	B_3g	3201	3055	0.00
39	B_3g	1712	1634	0.00
40	B_3g	1510	1441	0.00
41	B_3g	1279	1220	0.00
42	B_3g	1190	1136	0.00
43	B_3g	938	895	0.00
44	B_3g	516	492	0.00
45	B_3u	758	724	35.92
46	B_3u	615	587	109.34
47	B_3u	131	125	1.88
48	B_3u	404i	386i	1.65

Unscaled Zero Point Vibrational Energy (zpe) 28107.8 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 26826.1 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 CCSD/TZVP

A	B	C
0.10444	0.04119	0.02954

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

Geometric Data calculated at CCSD/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.245	1.400
C2	2.428	0.710
C3	2.428	-0.710
C4	1.245	-1.400
C5	-1.245	-1.400
C6	-2.428	-0.710
C7	-2.428	0.710
C8	-1.245	1.400
C9	0.000	0.709
C10	0.000	-0.709
H11	1.240	2.484
H12	3.370	1.244
H13	3.370	-1.244
H14	1.240	-2.484
H15	-1.240	-2.484
H16	-3.370	-1.244
H17	-3.370	1.244
H18	-1.240	2.484

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3699	2.4188	2.7998	3.7462	4.2352	3.7367	2.4890	1.4235	2.4485	1.0843	2.1314	3.3922	3.8841	4.6106	5.3182	4.6173	2.7105
C2	1.3699		1.4194	2.4188	4.2352	5.0589	4.8557	3.7367	2.4279	2.8119	2.1356	1.0831	2.1688	3.4077	4.8633	6.1182	5.8226	4.0743
C3	2.4188	1.4194		1.3699	3.7367	4.8557	5.0589	4.2352	2.8119	2.4279	3.4077	2.1688	1.0831	2.1356	4.0743	5.8226	6.1182	4.8633
C4	2.7998	2.4188	1.3699		2.4890	3.7367	4.2352	3.7462	2.4485	1.4235	3.8841	3.3922	2.1314	1.0843	2.7105	4.6173	5.3182	4.6106
C5	3.7462	4.2352	3.7367	2.4890		1.3699	2.4188	2.7998	2.4485	1.4235	4.6106	5.3182	4.6173	2.7105	1.0843	2.1314	3.3922	3.8841
C6	4.2352	5.0589	4.8557	3.7367	1.3699		1.4194	2.4188	2.8119	2.4279	4.8633	6.1182	5.8226	4.0743	2.1356	1.0831	2.1688	3.4077
C7	3.7367	4.8557	5.0589	4.2352	2.4188	1.4194		1.3699	2.4279	2.8119	4.0743	5.8226	6.1182	4.8633	3.4077	2.1688	1.0831	2.1356
C8	2.4890	3.7367	4.2352	3.7462	2.7998	2.4188	1.3699		1.4235	2.4485	2.7105	4.6173	5.3182	4.6106	3.8841	3.3922	2.1314	1.0843
C9	1.4235	2.4279	2.8119	2.4485	2.4485	2.8119	2.4279	1.4235		1.4176	2.1654	3.4123	3.8949	3.4252	3.4252	3.8949	3.4123	2.1654
C10	2.4485	2.8119	2.4279	1.4235	1.4235	2.4279	2.8119	2.4485	1.4176		3.4252	3.8949	3.4123	2.1654	2.1654	3.4123	3.8949	3.4252
H11	1.0843	2.1356	3.4077	3.8841	4.6106	4.8633	4.0743	2.7105	2.1654	3.4252		2.4653	4.2937	4.9684	5.5527	5.9285	4.7738	2.4794
H12	2.1314	1.0831	2.1688	3.3922	5.3182	6.1182	5.8226	4.6173	3.4123	3.8949	2.4653		2.4873	4.2937	5.9285	7.1846	6.7403	4.7738
H13	3.3922	2.1688	1.0831	2.1314	4.6173	5.8226	6.1182	5.3182	3.8949	3.4123	4.2937	2.4873		2.4653	4.7738	6.7403	7.1846	5.9285
H14	3.8841	3.4077	2.1356	1.0843	2.7105	4.0743	4.8633	4.6106	3.4252	2.1654	4.9684	4.2937	2.4653		2.4794	4.7738	5.9285	5.5527
H15	4.6106	4.8633	4.0743	2.7105	1.0843	2.1356	3.4077	3.8841	3.4252	2.1654	5.5527	5.9285	4.7738	2.4794		2.4653	4.2937	4.9684
H16	5.3182	6.1182	5.8226	4.6173	2.1314	1.0831	2.1688	3.3922	3.8949	3.4123	5.9285	7.1846	6.7403	4.7738	2.4653		2.4873	4.2937
H17	4.6173	5.8226	6.1182	5.3182	3.3922	2.1688	1.0831	2.1314	3.4123	3.8949	4.7738	6.7403	7.1846	5.9285	4.2937	2.4873		2.4653
H18	2.7105	4.0743	4.8633	4.6106	3.8841	3.4077	2.1356	1.0843	2.1654	3.4252	2.4794	4.7738	5.9285	5.5527	4.9684	4.2937	2.4653

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.253	C1	C2	H12	120.209
C1	C9	C8	121.911	C1	C9	C10	119.044
C2	C1	C9	120.703	C2	C1	H11	120.508
C2	C3	C4	120.253	C2	C3	H13	119.538
C3	C2	H12	119.538	C3	C4	C10	120.703
C3	C4	H14	120.508	C4	C3	H13	120.209
C4	C10	C5	121.911	C4	C10	C9	119.044
C5	C6	C7	120.253	C5	C6	H16	120.209
C5	C10	C9	119.044	C6	C5	C10	120.703
C6	C5	H15	120.508	C6	C7	C8	120.253
C6	C7	H17	119.538	C7	C6	H16	119.538
C7	C8	C9	120.703	C7	C8	H18	120.508
C8	C7	H17	120.209	C8	C9	C10	119.044
C9	C1	H11	118.789	C9	C8	H18	118.789
C10	C4	H14	118.789	C10	C5	H15	118.789

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CCSD/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: CCSD/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)