CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-384.431477
Energy at 298.15K	-384.440023
HF Energy	-383.419408
Nuclear repulsion energy	460.278230

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3331	3082	0.00
2	A_g	3305	3058	0.00
3	A_g	1737	1607	0.00
4	A_g	1575	1458	0.00
5	A_g	1478	1368	0.00
6	A_g	1249	1156	0.00
7	A_g	1096	1014	0.00
8	A_g	815	754	0.00
9	A_g	540	500	0.00
10	A_u	985	911	0.00
11	A_u	881	815	0.00
12	A_u	609	563	0.00
13	A_u	195	180	0.00
14	B_1g	992	918	0.00
15	B_1g	767	709	0.00
16	B_1g	407	377	0.00
17	B_1u	3318	3070	69.92
18	B_1u	3298	3051	3.02
19	B_1u	1755	1624	6.40
20	B_1u	1491	1380	6.17
21	B_1u	1354	1253	7.56
22	B_1u	1209	1119	4.16
23	B_1u	840	777	0.65
24	B_1u	379	350	1.58
25	B_2g	1001	926	0.00
26	B_2g	901	834	0.00
27	B_2g	619	573	0.00
28	B_2g	485	449	0.00
29	B_2u	3330	3081	54.37
30	B_2u	3301	3054	1.62
31	B_2u	1641	1518	11.77
32	B_2u	1448	1340	2.80
33	B_2u	1283	1187	0.58
34	B_2u	1187	1099	2.75
35	B_2u	1069	989	4.48
36	B_2u	657	608	4.61
37	B_3g	3316	3068	0.00
38	B_3g	3296	3050	0.00
39	B_3g	1797	1663	0.00
40	B_3g	1575	1458	0.00
41	B_3g	1332	1232	0.00
42	B_3g	1235	1143	0.00
43	B_3g	988	914	0.00
44	B_3g	540	499	0.00
45	B_3u	1001	926	1.25
46	B_3u	836	774	145.25
47	B_3u	504	466	25.57
48	B_3u	180	166	3.10

Unscaled Zero Point Vibrational Energy (zpe) 33562.4 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 31055.3 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 CISD/6-311G*

A	B	C
0.10541	0.04156	0.02981

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

Geometric Data calculated at CISD/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.240	1.393
C2	2.416	0.707
C3	2.416	-0.707
C4	1.240	-1.393
C5	-1.240	-1.393
C6	-2.416	-0.707
C7	-2.416	0.707
C8	-1.240	1.393
C9	0.000	0.705
C10	0.000	-0.705
H11	1.238	2.472
H12	3.354	1.239
H13	3.354	-1.239
H14	1.238	-2.472
H15	-1.238	-2.472
H16	-3.354	-1.239
H17	-3.354	1.239
H18	-1.238	2.472

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3614	2.4073	2.7860	3.7303	4.2170	3.7204	2.4806	1.4181	2.4375	1.0789	2.1194	3.3760	3.8650	4.5912	5.2950	4.5969	2.7027
C2	1.3614		1.4148	2.4073	4.2170	5.0357	4.8329	3.7204	2.4164	2.7991	2.1220	1.0780	2.1608	3.3908	4.8437	6.0900	5.7950	4.0579
C3	2.4073	1.4148		1.3614	3.7204	4.8329	5.0357	4.2170	2.7991	2.4164	3.3908	2.1608	1.0780	2.1220	4.0579	5.7950	6.0900	4.8437
C4	2.7860	2.4073	1.3614		2.4806	3.7204	4.2170	3.7303	2.4375	1.4181	3.8650	3.3760	2.1194	1.0789	2.7027	4.5969	5.2950	4.5912
C5	3.7303	4.2170	3.7204	2.4806		1.3614	2.4073	2.7860	2.4375	1.4181	4.5912	5.2950	4.5969	2.7027	1.0789	2.1194	3.3760	3.8650
C6	4.2170	5.0357	4.8329	3.7204	1.3614		1.4148	2.4073	2.7991	2.4164	4.8437	6.0900	5.7950	4.0579	2.1220	1.0780	2.1608	3.3908
C7	3.7204	4.8329	5.0357	4.2170	2.4073	1.4148		1.3614	2.4164	2.7991	4.0579	5.7950	6.0900	4.8437	3.3908	2.1608	1.0780	2.1220
C8	2.4806	3.7204	4.2170	3.7303	2.7860	2.4073	1.3614		1.4181	2.4375	2.7027	4.5969	5.2950	4.5912	3.8650	3.3760	2.1194	1.0789
C9	1.4181	2.4164	2.7991	2.4375	2.4375	2.7991	2.4164	1.4181		1.4108	2.1571	3.3963	3.8771	3.4099	3.4099	3.8771	3.3963	2.1571
C10	2.4375	2.7991	2.4164	1.4181	1.4181	2.4164	2.7991	2.4375	1.4108		3.4099	3.8771	3.3963	2.1571	2.1571	3.3963	3.8771	3.4099
H11	1.0789	2.1220	3.3908	3.8650	4.5912	4.8437	4.0579	2.7027	2.1571	3.4099		2.4491	4.2723	4.9439	5.5291	5.9041	4.7544	2.4755
H12	2.1194	1.0780	2.1608	3.3760	5.2950	6.0900	5.7950	4.5969	3.3963	3.8771	2.4491		2.4787	4.2723	5.9041	7.1514	6.7082	4.7544
H13	3.3760	2.1608	1.0780	2.1194	4.5969	5.7950	6.0900	5.2950	3.8771	3.3963	4.2723	2.4787		2.4491	4.7544	6.7082	7.1514	5.9041
H14	3.8650	3.3908	2.1220	1.0789	2.7027	4.0579	4.8437	4.5912	3.4099	2.1571	4.9439	4.2723	2.4491		2.4755	4.7544	5.9041	5.5291
H15	4.5912	4.8437	4.0579	2.7027	1.0789	2.1220	3.3908	3.8650	3.4099	2.1571	5.5291	5.9041	4.7544	2.4755		2.4491	4.2723	4.9439
H16	5.2950	6.0900	5.7950	4.5969	2.1194	1.0780	2.1608	3.3760	3.8771	3.3963	5.9041	7.1514	6.7082	4.7544	2.4491		2.4787	4.2723
H17	4.5969	5.7950	6.0900	5.2950	3.3760	2.1608	1.0780	2.1194	3.3963	3.8771	4.7544	6.7082	7.1514	5.9041	4.2723	2.4787		2.4491
H18	2.7027	4.0579	4.8437	4.5912	3.8650	3.3908	2.1220	1.0789	2.1571	3.4099	2.4755	4.7544	5.9041	5.5291	4.9439	4.2723	2.4491

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.240	C1	C2	H12	120.193
C1	C9	C8	121.990	C1	C9	C10	119.005
C2	C1	C9	120.755	C2	C1	H11	120.372
C2	C3	C4	120.240	C2	C3	H13	119.567
C3	C2	H12	119.567	C3	C4	C10	120.755
C3	C4	H14	120.372	C4	C3	H13	120.193
C4	C10	C5	121.990	C4	C10	C9	119.005
C5	C6	C7	120.240	C5	C6	H16	120.193
C5	C10	C9	119.005	C6	C5	C10	120.755
C6	C5	H15	120.372	C6	C7	C8	120.240
C6	C7	H17	119.567	C7	C6	H16	119.567
C7	C8	C9	120.755	C7	C8	H18	120.372
C8	C7	H17	120.193	C8	C9	C10	119.005
C9	C1	H11	118.872	C9	C8	H18	118.872
C10	C4	H14	118.872	C10	C5	H15	118.872

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)