CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-380.775310
Energy at 298.15K	-380.783288
HF Energy	-380.775310
Nuclear repulsion energy	454.763314

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 PBE1PBE/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3527	3111	0.00
2	A_g	3505	3092	0.00
3	A_g	1754	1547	0.00
4	A_g	1602	1413	0.00
5	A_g	1506	1329	0.00
6	A_g	1256	1108	0.00
7	A_g	1118	986	0.00
8	A_g	823	726	0.00
9	A_g	538	475	0.00
10	A_u	1072	945	0.00
11	A_u	919	811	0.00
12	A_u	670	591	0.00
13	A_u	198	175	0.00
14	B_1g	1040	917	0.00
15	B_1g	775	683	0.00
16	B_1g	407	359	0.00
17	B_1u	3517	3103	12.56
18	B_1u	3497	3084	7.86
19	B_1u	1787	1577	11.27
20	B_1u	1514	1336	10.64
21	B_1u	1361	1200	6.95
22	B_1u	1220	1076	0.04
23	B_1u	848	748	1.06
24	B_1u	374	330	0.65
25	B_2g	1074	947	0.00
26	B_2g	950	838	0.00
27	B_2g	830	732	0.00
28	B_2g	495	437	0.00
29	B_2u	3528	3112	17.25
30	B_2u	3507	3093	15.51
31	B_2u	1677	1480	10.78
32	B_2u	1471	1298	6.95
33	B_2u	1303	1149	1.31
34	B_2u	1240	1094	0.46
35	B_2u	1107	977	0.47
36	B_2u	658	581	3.93
37	B_3g	3518	3103	0.00
38	B_3g	3499	3087	0.00
39	B_3g	1811	1598	0.00
40	B_3g	1608	1419	0.00
41	B_3g	1352	1192	0.00
42	B_3g	1250	1103	0.00
43	B_3g	996	879	0.00
44	B_3g	538	474	0.00
45	B_3u	1053	929	1.48
46	B_3u	850	750	50.16
47	B_3u	505	446	7.19
48	B_3u	177	157	1.14

Unscaled Zero Point Vibrational Energy (zpe) 34911.8 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 30795.7 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 PBE1PBE/STO-3G

A	B	C
0.10287	0.04060	0.02911

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.255	1.410
C2	2.444	0.713
C3	2.444	-0.713
C4	1.255	-1.410
C5	-1.255	-1.410
C6	-2.444	-0.713
C7	-2.444	0.713
C8	-1.255	1.410
C9	0.000	0.718
C10	0.000	-0.718
H11	1.250	2.506
H12	3.399	1.250
H13	3.399	-1.250
H14	1.250	-2.506
H15	-1.250	-2.506
H16	-3.399	-1.250
H17	-3.399	1.250
H18	-1.250	2.506

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3789	2.4339	2.8209	3.7756	4.2652	3.7642	2.5095	1.4332	2.4707	1.0957	2.1505	3.4168	3.9166	4.6488	5.3606	4.6568	2.7335
C2	1.3789		1.4260	2.4339	4.2652	5.0922	4.8885	3.7642	2.4443	2.8323	2.1547	1.0954	2.1826	3.4336	4.8997	6.1643	5.8681	4.1060
C3	2.4339	1.4260		1.3789	3.7642	4.8885	5.0922	4.2652	2.8323	2.4443	3.4336	2.1826	1.0954	2.1547	4.1060	5.8681	6.1643	4.8997
C4	2.8209	2.4339	1.3789		2.5095	3.7642	4.2652	3.7756	2.4707	1.4332	3.9166	3.4168	2.1505	1.0957	2.7335	4.6568	5.3606	4.6488
C5	3.7756	4.2652	3.7642	2.5095		1.3789	2.4339	2.8209	2.4707	1.4332	4.6488	5.3606	4.6568	2.7335	1.0957	2.1505	3.4168	3.9166
C6	4.2652	5.0922	4.8885	3.7642	1.3789		1.4260	2.4339	2.8323	2.4443	4.8997	6.1643	5.8681	4.1060	2.1547	1.0954	2.1826	3.4336
C7	3.7642	4.8885	5.0922	4.2652	2.4339	1.4260		1.3789	2.4443	2.8323	4.1060	5.8681	6.1643	4.8997	3.4336	2.1826	1.0954	2.1547
C8	2.5095	3.7642	4.2652	3.7756	2.8209	2.4339	1.3789		1.4332	2.4707	2.7335	4.6568	5.3606	4.6488	3.9166	3.4168	2.1505	1.0957
C9	1.4332	2.4443	2.8323	2.4707	2.4707	2.8323	2.4443	1.4332		1.4358	2.1815	3.4406	3.9276	3.4577	3.4577	3.9276	3.4406	2.1815
C10	2.4707	2.8323	2.4443	1.4332	1.4332	2.4443	2.8323	2.4707	1.4358		3.4577	3.9276	3.4406	2.1815	2.1815	3.4406	3.9276	3.4577
H11	1.0957	2.1547	3.4336	3.9166	4.6488	4.8997	4.1060	2.7335	2.1815	3.4577		2.4900	4.3274	5.0122	5.6007	5.9764	4.8156	2.4991
H12	2.1505	1.0954	2.1826	3.4168	5.3606	6.1643	5.8681	4.6568	3.4406	3.9276	2.4900		2.4992	4.3274	5.9764	7.2433	6.7985	4.8156
H13	3.4168	2.1826	1.0954	2.1505	4.6568	5.8681	6.1643	5.3606	3.9276	3.4406	4.3274	2.4992		2.4900	4.8156	6.7985	7.2433	5.9764
H14	3.9166	3.4336	2.1547	1.0957	2.7335	4.1060	4.8997	4.6488	3.4577	2.1815	5.0122	4.3274	2.4900		2.4991	4.8156	5.9764	5.6007
H15	4.6488	4.8997	4.1060	2.7335	1.0957	2.1547	3.4336	3.9166	3.4577	2.1815	5.6007	5.9764	4.8156	2.4991		2.4900	4.3274	5.0122
H16	5.3606	6.1643	5.8681	4.6568	2.1505	1.0954	2.1826	3.4168	3.9276	3.4406	5.9764	7.2433	6.7985	4.8156	2.4900		2.4992	4.3274
H17	4.6568	5.8681	6.1643	5.3606	3.4168	2.1826	1.0954	2.1505	3.4406	3.9276	4.8156	6.7985	7.2433	5.9764	4.3274	2.4992		2.4900
H18	2.7335	4.1060	4.8997	4.6488	3.9166	3.4336	2.1547	1.0957	2.1815	3.4577	2.4991	4.8156	5.9764	5.6007	5.0122	4.3274	2.4900

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.386	C1	C2	H12	120.281
C1	C9	C8	122.208	C1	C9	C10	118.896
C2	C1	C9	120.718	C2	C1	H11	120.659
C2	C3	C4	120.386	C2	C3	H13	119.333
C3	C2	H12	119.333	C3	C4	C10	120.718
C3	C4	H14	120.659	C4	C3	H13	120.281
C4	C10	C5	122.208	C4	C10	C9	118.896
C5	C6	C7	120.386	C5	C6	H16	120.281
C5	C10	C9	118.896	C6	C5	C10	120.718
C6	C5	H15	120.659	C6	C7	C8	120.386
C6	C7	H17	119.333	C7	C6	H16	119.333
C7	C8	C9	120.718	C7	C8	H18	120.659
C8	C7	H17	120.281	C8	C9	C10	118.896
C9	C1	H11	118.623	C9	C8	H18	118.623
C10	C4	H14	118.623	C10	C5	H15	118.623

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.086
3	C	-0.086
4	C	-0.083
5	C	-0.083
6	C	-0.086
7	C	-0.086
8	C	-0.083
9	C	-0.005
10	C	-0.005
11	H	0.085
12	H	0.086
13	H	0.086
14	H	0.085
15	H	0.085
16	H	0.086
17	H	0.086
18	H	0.085

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	-56.814	0.000	0.000
y	0.000	-48.557	0.000
z	0.000	0.000	-48.555

Traceless
	x	y	z
x	-8.258	0.000	0.000
y	0.000	4.127	0.000
z	0.000	0.000	4.131

Polar
3z²-r²	8.262
x²-y²	-8.257
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	1.558	0.000	0.000
y	0.000	15.888	0.000
z	0.000	0.000	11.011

<r²> (average value of r²) Å²

<r²>	363.182
(<r²>)^1/2	19.057

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBE1PBE/STO-3G

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: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)