CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-385.486567
Energy at 298.15K	-385.494973
HF Energy	-385.486567
Nuclear repulsion energy	458.074901

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3086	0.00
2	A_g	3205	3060	0.00
3	A_g	1646	1572	0.00
4	A_g	1500	1432	0.00
5	A_g	1444	1379	0.00
6	A_g	1186	1133	0.00
7	A_g	1060	1012	0.00
8	A_g	783	747	0.00
9	A_g	521	498	0.00
10	A_u	999	953	0.00
11	A_u	853	814	0.00
12	A_u	635	606	0.00
13	A_u	187	178	0.00
14	B_1g	964	920	0.00
15	B_1g	731	698	0.00
16	B_1g	397	379	0.00
17	B_1u	3219	3073	48.76
18	B_1u	3200	3056	8.08
19	B_1u	1666	1591	2.76
20	B_1u	1421	1356	5.02
21	B_1u	1293	1234	7.53
22	B_1u	1155	1103	6.77
23	B_1u	808	772	0.16
24	B_1u	362	346	1.57
25	B_2g	1005	960	0.00
26	B_2g	899	858	0.00
27	B_2g	778	743	0.00
28	B_2g	479	457	0.00
29	B_2u	3231	3085	37.71
30	B_2u	3203	3059	0.48
31	B_2u	1571	1500	8.13
32	B_2u	1426	1362	0.87
33	B_2u	1249	1193	1.48
34	B_2u	1177	1123	0.86
35	B_2u	1050	1003	9.83
36	B_2u	631	603	3.52
37	B_3g	3218	3073	0.00
38	B_3g	3200	3055	0.00
39	B_3g	1703	1626	0.00
40	B_3g	1502	1435	0.00
41	B_3g	1271	1214	0.00
42	B_3g	1176	1123	0.00
43	B_3g	947	905	0.00
44	B_3g	517	493	0.00
45	B_3u	984	940	4.68
46	B_3u	804	767	136.62
47	B_3u	487	465	24.07
48	B_3u	175	167	3.00

Unscaled Zero Point Vibrational Energy (zpe) 32574.8 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 31102.4 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/6-31+G**

A	B	C
0.10438	0.04121	0.02954

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.401
C2	2.430	0.709
C3	2.430	-0.709
C4	1.243	-1.401
C5	-1.243	-1.401
C6	-2.430	-0.709
C7	-2.430	0.709
C8	-1.243	1.401
C9	0.000	0.712
C10	0.000	-0.712
H11	1.237	2.488
H12	3.376	1.244
H13	3.376	-1.244
H14	1.237	-2.488
H15	-1.237	-2.488
H16	-3.376	-1.244
H17	-3.376	1.244
H18	-1.237	2.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3735	2.4207	2.8017	3.7460	4.2360	3.7378	2.4866	1.4213	2.4517	1.0877	2.1383	3.3972	3.8893	4.6129	5.3226	4.6218	2.7083
C2	1.3735		1.4182	2.4207	4.2360	5.0624	4.8597	3.7378	2.4299	2.8150	2.1422	1.0866	2.1699	3.4128	4.8652	6.1253	5.8303	4.0758
C3	2.4207	1.4182		1.3735	3.7378	4.8597	5.0624	4.2360	2.8150	2.4299	3.4128	2.1699	1.0866	2.1422	4.0758	5.8303	6.1253	4.8652
C4	2.8017	2.4207	1.3735		2.4866	3.7378	4.2360	3.7460	2.4517	1.4213	3.8893	3.3972	2.1383	1.0877	2.7083	4.6218	5.3226	4.6129
C5	3.7460	4.2360	3.7378	2.4866		1.3735	2.4207	2.8017	2.4517	1.4213	4.6129	5.3226	4.6218	2.7083	1.0877	2.1383	3.3972	3.8893
C6	4.2360	5.0624	4.8597	3.7378	1.3735		1.4182	2.4207	2.8150	2.4299	4.8652	6.1253	5.8303	4.0758	2.1422	1.0866	2.1699	3.4128
C7	3.7378	4.8597	5.0624	4.2360	2.4207	1.4182		1.3735	2.4299	2.8150	4.0758	5.8303	6.1253	4.8652	3.4128	2.1699	1.0866	2.1422
C8	2.4866	3.7378	4.2360	3.7460	2.8017	2.4207	1.3735		1.4213	2.4517	2.7083	4.6218	5.3226	4.6129	3.8893	3.3972	2.1383	1.0877
C9	1.4213	2.4299	2.8150	2.4517	2.4517	2.8150	2.4299	1.4213		1.4244	2.1646	3.4174	3.9015	3.4314	3.4314	3.9015	3.4174	2.1646
C10	2.4517	2.8150	2.4299	1.4213	1.4213	2.4299	2.8150	2.4517	1.4244		3.4314	3.9015	3.4174	2.1646	2.1646	3.4174	3.9015	3.4314
H11	1.0877	2.1422	3.4128	3.8893	4.6129	4.8652	4.0758	2.7083	2.1646	3.4314		2.4746	4.3016	4.9769	5.5580	5.9336	4.7779	2.4741
H12	2.1383	1.0866	2.1699	3.3972	5.3226	6.1253	5.8303	4.6218	3.4174	3.9015	2.4746		2.4875	4.3016	5.9336	7.1953	6.7517	4.7779
H13	3.3972	2.1699	1.0866	2.1383	4.6218	5.8303	6.1253	5.3226	3.9015	3.4174	4.3016	2.4875		2.4746	4.7779	6.7517	7.1953	5.9336
H14	3.8893	3.4128	2.1422	1.0877	2.7083	4.0758	4.8652	4.6129	3.4314	2.1646	4.9769	4.3016	2.4746		2.4741	4.7779	5.9336	5.5580
H15	4.6129	4.8652	4.0758	2.7083	1.0877	2.1422	3.4128	3.8893	3.4314	2.1646	5.5580	5.9336	4.7779	2.4741		2.4746	4.3016	4.9769
H16	5.3226	6.1253	5.8303	4.6218	2.1383	1.0866	2.1699	3.3972	3.9015	3.4174	5.9336	7.1953	6.7517	4.7779	2.4746		2.4875	4.3016
H17	4.6218	5.8303	6.1253	5.3226	3.3972	2.1699	1.0866	2.1383	3.4174	3.9015	4.7779	6.7517	7.1953	5.9336	4.3016	2.4875		2.4746
H18	2.7083	4.0758	4.8652	4.6129	3.8893	3.4128	2.1422	1.0877	2.1646	3.4314	2.4741	4.7779	5.9336	5.5580	4.9769	4.3016	2.4746

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.242	C1	C2	H12	120.283
C1	C9	C8	122.039	C1	C9	C10	118.981
C2	C1	C9	120.777	C2	C1	H11	120.573
C2	C3	C4	120.242	C2	C3	H13	119.475
C3	C2	H12	119.475	C3	C4	C10	120.777
C3	C4	H14	120.573	C4	C3	H13	120.283
C4	C10	C5	122.039	C4	C10	C9	118.981
C5	C6	C7	120.242	C5	C6	H16	120.283
C5	C10	C9	118.981	C6	C5	C10	120.777
C6	C5	H15	120.573	C6	C7	C8	120.242
C6	C7	H17	119.475	C7	C6	H16	119.475
C7	C8	C9	120.777	C7	C8	H18	120.573
C8	C7	H17	120.283	C8	C9	C10	118.981
C9	C1	H11	118.650	C9	C8	H18	118.650
C10	C4	H14	118.650	C10	C5	H15	118.650

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.033
2	C	-0.239
3	C	-0.239
4	C	0.033
5	C	0.033
6	C	-0.239
7	C	-0.239
8	C	0.033
9	C	-0.211
10	C	-0.211
11	H	0.155
12	H	0.156
13	H	0.156
14	H	0.155
15	H	0.155
16	H	0.156
17	H	0.156
18	H	0.155

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	-64.539	0.000	0.000
y	0.000	-51.122	0.000
z	0.000	0.000	-51.306

Traceless
	x	y	z
x	-13.325	0.000	0.000
y	0.000	6.801	0.000
z	0.000	0.000	6.524

Polar
3z²-r²	13.049
x²-y²	-13.417
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	8.936	0.000	0.000
y	0.000	24.528	0.000
z	0.000	0.000	17.693

<r²> (average value of r²) Å²

<r²>	361.029
(<r²>)^1/2	19.001

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HSEh1PBE/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)