CCCBDB calculation results Page

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

Energy calculated at CID/3-21G

	hartrees
Energy at 0K	-381.922440
Energy at 298.15K	-381.931144
HF Energy	-381.214710
Nuclear repulsion energy	458.330447

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 CID/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3305	3079	0.00
2	A_g	3270	3047	0.00
3	A_g	1685	1569	0.00
4	A_g	1577	1469	0.00
5	A_g	1423	1326	0.00
6	A_g	1283	1195	0.00
7	A_g	1076	1002	0.00
8	A_g	807	752	0.00
9	A_g	548	511	0.00
10	A_u	1022	952	0.00
11	A_u	889	828	0.00
12	A_u	655	610	0.00
13	A_u	196	183	0.00
14	B_1g	1012	942	0.00
15	B_1g	765	713	0.00
16	B_1g	410	382	0.00
17	B_1u	3287	3063	41.70
18	B_1u	3265	3042	7.03
19	B_1u	1720	1603	9.27
20	B_1u	1510	1407	4.26
21	B_1u	1367	1274	8.95
22	B_1u	1225	1141	2.48
23	B_1u	855	797	0.44
24	B_1u	388	361	1.28
25	B_2g	1030	959	0.00
26	B_2g	910	848	0.00
27	B_2g	737	687	0.00
28	B_2g	489	456	0.00
29	B_2u	3303	3077	38.90
30	B_2u	3266	3043	0.17
31	B_2u	1606	1496	12.27
32	B_2u	1434	1336	2.94
33	B_2u	1297	1208	0.02
34	B_2u	1186	1105	2.90
35	B_2u	1046	974	2.46
36	B_2u	679	633	4.19
37	B_3g	3286	3061	0.00
38	B_3g	3263	3040	0.00
39	B_3g	1745	1626	0.00
40	B_3g	1570	1462	0.00
41	B_3g	1352	1260	0.00
42	B_3g	1255	1169	0.00
43	B_3g	1015	945	0.00
44	B_3g	557	519	0.00
45	B_3u	1022	952	1.63
46	B_3u	837	780	154.68
47	B_3u	502	468	24.42
48	B_3u	176	164	3.03

Unscaled Zero Point Vibrational Energy (zpe) 33551.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 31256.2 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 CID/3-21G

A	B	C
0.10443	0.04121	0.02955

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

Geometric Data calculated at CID/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.400
C2	2.426	0.711
C3	2.426	-0.711
C4	1.247	-1.400
C5	-1.247	-1.400
C6	-2.426	-0.711
C7	-2.426	0.711
C8	-1.247	1.400
C9	0.000	0.709
C10	0.000	-0.709
H11	1.241	2.481
H12	3.367	1.241
H13	3.367	-1.241
H14	1.241	-2.481
H15	-1.241	-2.481
H16	-3.367	-1.241
H17	-3.367	1.241
H18	-1.241	2.481

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3663	2.4183	2.8001	3.7492	4.2364	3.7370	2.4931	1.4254	2.4497	1.0810	2.1263	3.3865	3.8811	4.6098	5.3157	4.6162	2.7122
C2	1.3663		1.4219	2.4183	4.2364	5.0568	4.8528	3.7370	2.4264	2.8112	2.1303	1.0793	2.1663	3.4050	4.8619	6.1131	5.8174	4.0722
C3	2.4183	1.4219		1.3663	3.7370	4.8528	5.0568	4.2364	2.8112	2.4264	3.4050	2.1663	1.0793	2.1303	4.0722	5.8174	6.1131	4.8619
C4	2.8001	2.4183	1.3663		2.4931	3.7370	4.2364	3.7492	2.4497	1.4254	3.8811	3.3865	2.1263	1.0810	2.7122	4.6162	5.3157	4.6098
C5	3.7492	4.2364	3.7370	2.4931		1.3663	2.4183	2.8001	2.4497	1.4254	4.6098	5.3157	4.6162	2.7122	1.0810	2.1263	3.3865	3.8811
C6	4.2364	5.0568	4.8528	3.7370	1.3663		1.4219	2.4183	2.8112	2.4264	4.8619	6.1131	5.8174	4.0722	2.1303	1.0793	2.1663	3.4050
C7	3.7370	4.8528	5.0568	4.2364	2.4183	1.4219		1.3663	2.4264	2.8112	4.0722	5.8174	6.1131	4.8619	3.4050	2.1663	1.0793	2.1303
C8	2.4931	3.7370	4.2364	3.7492	2.8001	2.4183	1.3663		1.4254	2.4497	2.7122	4.6162	5.3157	4.6098	3.8811	3.3865	2.1263	1.0810
C9	1.4254	2.4264	2.8112	2.4497	2.4497	2.8112	2.4264	1.4254		1.4176	2.1635	3.4086	3.8905	3.4227	3.4227	3.8905	3.4086	2.1635
C10	2.4497	2.8112	2.4264	1.4254	1.4254	2.4264	2.8112	2.4497	1.4176		3.4227	3.8905	3.4086	2.1635	2.1635	3.4086	3.8905	3.4227
H11	1.0810	2.1303	3.4050	3.8811	4.6098	4.8619	4.0722	2.7122	2.1635	3.4227		2.4613	4.2860	4.9620	5.5481	5.9230	4.7719	2.4819
H12	2.1263	1.0793	2.1663	3.3865	5.3157	6.1131	5.8174	4.6162	3.4086	3.8905	2.4613		2.4811	4.2860	5.9230	7.1763	6.7337	4.7719
H13	3.3865	2.1663	1.0793	2.1263	4.6162	5.8174	6.1131	5.3157	3.8905	3.4086	4.2860	2.4811		2.4613	4.7719	6.7337	7.1763	5.9230
H14	3.8811	3.4050	2.1303	1.0810	2.7122	4.0722	4.8619	4.6098	3.4227	2.1635	4.9620	4.2860	2.4613		2.4819	4.7719	5.9230	5.5481
H15	4.6098	4.8619	4.0722	2.7122	1.0810	2.1303	3.4050	3.8811	3.4227	2.1635	5.5481	5.9230	4.7719	2.4819		2.4613	4.2860	4.9620
H16	5.3157	6.1131	5.8174	4.6162	2.1263	1.0793	2.1663	3.3865	3.8905	3.4086	5.9230	7.1763	6.7337	4.7719	2.4613		2.4811	4.2860
H17	4.6162	5.8174	6.1131	5.3157	3.3865	2.1663	1.0793	2.1263	3.4086	3.8905	4.7719	6.7337	7.1763	5.9230	4.2860	2.4811		2.4613
H18	2.7122	4.0722	4.8619	4.6098	3.8811	3.4050	2.1303	1.0810	2.1635	3.4227	2.4819	4.7719	5.9230	5.5481	4.9620	4.2860	2.4613

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.289	C1	C2	H12	120.326
C1	C9	C8	121.979	C1	C9	C10	119.010
C2	C1	C9	120.701	C2	C1	H11	120.586
C2	C3	C4	120.289	C2	C3	H13	119.385
C3	C2	H12	119.385	C3	C4	C10	120.701
C3	C4	H14	120.586	C4	C3	H13	120.326
C4	C10	C5	121.979	C4	C10	C9	119.010
C5	C6	C7	120.289	C5	C6	H16	120.326
C5	C10	C9	119.010	C6	C5	C10	120.701
C6	C5	H15	120.586	C6	C7	C8	120.289
C6	C7	H17	119.385	C7	C6	H16	119.385
C7	C8	C9	120.701	C7	C8	H18	120.586
C8	C7	H17	120.326	C8	C9	C10	119.010
C9	C1	H11	118.713	C9	C8	H18	118.713
C10	C4	H14	118.713	C10	C5	H15	118.713

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CID/3-21G

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: CID/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)