CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G*

	hartrees
Energy at 0K	-383.341498
Energy at 298.15K	-383.350068
HF Energy	-383.341498
Nuclear repulsion energy	458.104321

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 HSEh1PBE/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3241	3111	0.00
2	A_g	3211	3082	0.00
3	A_g	1625	1560	0.00
4	A_g	1522	1461	0.00
5	A_g	1419	1363	0.00
6	A_g	1229	1179	0.00
7	A_g	1060	1018	0.00
8	A_g	785	754	0.00
9	A_g	537	515	0.00
10	A_u	1034	992	0.00
11	A_u	869	834	0.00
12	A_u	664	637	0.00
13	A_u	192	184	0.00
14	B_1g	988	949	0.00
15	B_1g	742	712	0.00
16	B_1g	403	387	0.00
17	B_1u	3226	3096	32.25
18	B_1u	3206	3078	4.80
19	B_1u	1660	1593	9.33
20	B_1u	1458	1399	5.63
21	B_1u	1327	1273	9.68
22	B_1u	1183	1136	4.74
23	B_1u	834	801	0.12
24	B_1u	374	359	1.36
25	B_2g	1040	999	0.00
26	B_2g	920	883	0.00
27	B_2g	808	775	0.00
28	B_2g	485	466	0.00
29	B_2u	3240	3110	29.68
30	B_2u	3208	3080	0.12
31	B_2u	1565	1502	13.29
32	B_2u	1412	1356	3.26
33	B_2u	1262	1211	1.45
34	B_2u	1220	1171	2.24
35	B_2u	1051	1009	5.38
36	B_2u	660	633	3.52
37	B_3g	3225	3096	0.00
38	B_3g	3205	3076	0.00
39	B_3g	1683	1616	0.00
40	B_3g	1521	1460	0.00
41	B_3g	1310	1257	0.00
42	B_3g	1208	1160	0.00
43	B_3g	985	945	0.00
44	B_3g	538	516	0.00
45	B_3u	1009	969	5.42
46	B_3u	818	785	154.64
47	B_3u	492	472	27.17
48	B_3u	175	168	3.53

Unscaled Zero Point Vibrational Energy (zpe) 32912.3 cm^-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 31592.5 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 HSEh1PBE/3-21G*

A	B	C
0.10426	0.04123	0.02955

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

Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.401
C2	2.427	0.708
C3	2.427	-0.708
C4	1.242	-1.401
C5	-1.242	-1.401
C6	-2.427	-0.708
C7	-2.427	0.708
C8	-1.242	1.401
C9	0.000	0.715
C10	0.000	-0.715
H11	1.236	2.487
H12	3.371	1.241
H13	3.371	-1.241
H14	1.236	-2.487
H15	-1.236	-2.487
H16	-3.371	-1.241
H17	-3.371	1.241
H18	-1.236	2.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3734	2.4192	2.8025	3.7448	4.2321	3.7343	2.4839	1.4189	2.4538	1.0856	2.1355	3.3934	3.8881	4.6108	5.3164	4.6161	2.7057
C2	1.3734		1.4152	2.4192	4.2321	5.0567	4.8546	3.7343	2.4273	2.8135	2.1410	1.0843	2.1652	3.4092	4.8608	6.1173	5.8232	4.0729
C3	2.4192	1.4152		1.3734	3.7343	4.8546	5.0567	4.2321	2.8135	2.4273	3.4092	2.1652	1.0843	2.1410	4.0729	5.8232	6.1173	4.8608
C4	2.8025	2.4192	1.3734		2.4839	3.7343	4.2321	3.7448	2.4538	1.4189	3.8881	3.3934	2.1355	1.0856	2.7057	4.6161	5.3164	4.6108
C5	3.7448	4.2321	3.7343	2.4839		1.3734	2.4192	2.8025	2.4538	1.4189	4.6108	5.3164	4.6161	2.7057	1.0856	2.1355	3.3934	3.8881
C6	4.2321	5.0567	4.8546	3.7343	1.3734		1.4152	2.4192	2.8135	2.4273	4.8608	6.1173	5.8232	4.0729	2.1410	1.0843	2.1652	3.4092
C7	3.7343	4.8546	5.0567	4.2321	2.4192	1.4152		1.3734	2.4273	2.8135	4.0729	5.8232	6.1173	4.8608	3.4092	2.1652	1.0843	2.1410
C8	2.4839	3.7343	4.2321	3.7448	2.8025	2.4192	1.3734		1.4189	2.4538	2.7057	4.6161	5.3164	4.6108	3.8881	3.3934	2.1355	1.0856
C9	1.4189	2.4273	2.8135	2.4538	2.4538	2.8135	2.4273	1.4189		1.4301	2.1605	3.4121	3.8977	3.4323	3.4323	3.8977	3.4121	2.1605
C10	2.4538	2.8135	2.4273	1.4189	1.4189	2.4273	2.8135	2.4538	1.4301		3.4323	3.8977	3.4121	2.1605	2.1605	3.4121	3.8977	3.4323
H11	1.0856	2.1410	3.4092	3.8881	4.6108	4.8608	4.0729	2.7057	2.1605	3.4323		2.4719	4.2958	4.9736	5.5544	5.9268	4.7733	2.4728
H12	2.1355	1.0843	2.1652	3.3934	5.3164	6.1173	5.8232	4.6161	3.4121	3.8977	2.4719		2.4818	4.2958	5.9268	7.1850	6.7428	4.7733
H13	3.3934	2.1652	1.0843	2.1355	4.6161	5.8232	6.1173	5.3164	3.8977	3.4121	4.2958	2.4818		2.4719	4.7733	6.7428	7.1850	5.9268
H14	3.8881	3.4092	2.1410	1.0856	2.7057	4.0729	4.8608	4.6108	3.4323	2.1605	4.9736	4.2958	2.4719		2.4728	4.7733	5.9268	5.5544
H15	4.6108	4.8608	4.0729	2.7057	1.0856	2.1410	3.4092	3.8881	3.4323	2.1605	5.5544	5.9268	4.7733	2.4728		2.4719	4.2958	4.9736
H16	5.3164	6.1173	5.8232	4.6161	2.1355	1.0843	2.1652	3.3934	3.8977	3.4121	5.9268	7.1850	6.7428	4.7733	2.4719		2.4818	4.2958
H17	4.6161	5.8232	6.1173	5.3164	3.3934	2.1652	1.0843	2.1355	3.4121	3.8977	4.7733	6.7428	7.1850	5.9268	4.2958	2.4818		2.4719
H18	2.7057	4.0729	4.8608	4.6108	3.8881	3.4092	2.1410	1.0856	2.1605	3.4323	2.4728	4.7733	5.9268	5.5544	4.9736	4.2958	2.4719

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.335	C1	C2	H12	120.204
C1	C9	C8	122.155	C1	C9	C10	118.922
C2	C1	C9	120.743	C2	C1	H11	120.628
C2	C3	C4	120.335	C2	C3	H13	119.461
C3	C2	H12	119.461	C3	C4	C10	120.743
C3	C4	H14	120.628	C4	C3	H13	120.204
C4	C10	C5	122.155	C4	C10	C9	118.922
C5	C6	C7	120.335	C5	C6	H16	120.204
C5	C10	C9	118.922	C6	C5	C10	120.743
C6	C5	H15	120.628	C6	C7	C8	120.335
C6	C7	H17	119.461	C7	C6	H16	119.461
C7	C8	C9	120.743	C7	C8	H18	120.628
C8	C7	H17	120.204	C8	C9	C10	118.922
C9	C1	H11	118.630	C9	C8	H18	118.630
C10	C4	H14	118.630	C10	C5	H15	118.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.205
2	C	-0.218
3	C	-0.218
4	C	-0.205
5	C	-0.205
6	C	-0.218
7	C	-0.218
8	C	-0.205
9	C	-0.027
10	C	-0.027
11	H	0.216
12	H	0.220
13	H	0.220
14	H	0.216
15	H	0.216
16	H	0.220
17	H	0.220
18	H	0.216

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-65.053	0.000	0.000
y	0.000	-49.322	0.000
z	0.000	0.000	-49.659

Traceless
	x	y	z
x	-15.562	0.000	0.000
y	0.000	8.034	0.000
z	0.000	0.000	7.528

Polar
3z²-r²	15.056
x²-y²	-15.730
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.560	0.000	0.000
y	0.000	21.507	0.000
z	0.000	0.000	15.411

<r²> (average value of r²) Å²

<r²>	360.327
(<r²>)^1/2	18.982

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)