CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-385.414440
Energy at 298.15K	-385.422618
HF Energy	-385.414440
Nuclear repulsion energy	454.486979

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3134	3116	0.00
2	A_g	3107	3089	0.00
3	A_g	1582	1573	0.00
4	A_g	1441	1432	0.00
5	A_g	1400	1392	0.00
6	A_g	1134	1128	0.00
7	A_g	1026	1020	0.00
8	A_g	757	752	0.00
9	A_g	506	503	0.00
10	A_u	962	957	0.00
11	A_u	826	822	0.00
12	A_u	619	615	0.00
13	A_u	181	180	0.00
14	B_1g	925	919	0.00
15	B_1g	707	703	0.00
16	B_1g	382	379	0.00
17	B_1u	3120	3102	50.22
18	B_1u	3101	3083	9.00
19	B_1u	1603	1594	3.11
20	B_1u	1362	1354	5.08
21	B_1u	1238	1231	7.29
22	B_1u	1109	1103	5.33
23	B_1u	783	778	0.06
24	B_1u	353	351	1.19
25	B_2g	968	962	0.00
26	B_2g	878	873	0.00
27	B_2g	772	768	0.00
28	B_2g	466	463	0.00
29	B_2u	3133	3115	38.29
30	B_2u	3104	3086	0.69
31	B_2u	1514	1505	6.69
32	B_2u	1398	1390	1.04
33	B_2u	1213	1206	1.79
34	B_2u	1134	1127	0.40
35	B_2u	1020	1014	7.72
36	B_2u	610	607	3.06
37	B_3g	3120	3102	0.00
38	B_3g	3100	3082	0.00
39	B_3g	1637	1627	0.00
40	B_3g	1445	1437	0.00
41	B_3g	1219	1212	0.00
42	B_3g	1129	1123	0.00
43	B_3g	914	909	0.00
44	B_3g	499	496	0.00
45	B_3u	942	936	2.27
46	B_3u	777	772	76.57
47	B_3u	472	469	14.97
48	B_3u	168	167	1.85

Unscaled Zero Point Vibrational Energy (zpe) 31493.9 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 31311.3 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.10281	0.04058	0.02910

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

Geometric Data calculated at PBEPBEultrafine/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.250	1.410
C2	2.447	0.711
C3	2.447	-0.711
C4	1.250	-1.410
C5	-1.250	-1.410
C6	-2.447	-0.711
C7	-2.447	0.711
C8	-1.250	1.410
C9	0.000	0.722
C10	0.000	-0.722
H11	1.247	2.511
H12	3.403	1.255
H13	3.403	-1.255
H14	1.247	-2.511
H15	-1.247	-2.511
H16	-3.403	-1.255
H17	-3.403	1.255
H18	-1.247	2.511

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3867	2.4358	2.8200	3.7682	4.2622	3.7624	2.4993	1.4266	2.4712	1.1010	2.1590	3.4266	3.9210	4.6482	5.3621	4.6554	2.7284
C2	1.3867		1.4220	2.4358	4.2622	5.0969	4.8945	3.7624	2.4473	2.8359	2.1636	1.1000	2.1863	3.4384	4.9017	6.1720	5.8757	4.1092
C3	2.4358	1.4220		1.3867	3.7624	4.8945	5.0969	4.2622	2.8359	2.4473	3.4384	2.1863	1.1000	2.1636	4.1092	5.8757	6.1720	4.9017
C4	2.8200	2.4358	1.3867		2.4993	3.7624	4.2622	3.7682	2.4712	1.4266	3.9210	3.4266	2.1590	1.1010	2.7284	4.6554	5.3621	4.6482
C5	3.7682	4.2622	3.7624	2.4993		1.3867	2.4358	2.8200	2.4712	1.4266	4.6482	5.3621	4.6554	2.7284	1.1010	2.1590	3.4266	3.9210
C6	4.2622	5.0969	4.8945	3.7624	1.3867		1.4220	2.4358	2.8359	2.4473	4.9017	6.1720	5.8757	4.1092	2.1636	1.1000	2.1863	3.4384
C7	3.7624	4.8945	5.0969	4.2622	2.4358	1.4220		1.3867	2.4473	2.8359	4.1092	5.8757	6.1720	4.9017	3.4384	2.1863	1.1000	2.1636
C8	2.4993	3.7624	4.2622	3.7682	2.8200	2.4358	1.3867		1.4266	2.4712	2.7284	4.6554	5.3621	4.6482	3.9210	3.4266	2.1590	1.1010
C9	1.4266	2.4473	2.8359	2.4712	2.4712	2.8359	2.4473	1.4266		1.4437	2.1806	3.4447	3.9358	3.4649	3.4649	3.9358	3.4447	2.1806
C10	2.4712	2.8359	2.4473	1.4266	1.4266	2.4473	2.8359	2.4712	1.4437		3.4649	3.9358	3.4447	2.1806	2.1806	3.4447	3.9358	3.4649
H11	1.1010	2.1636	3.4384	3.9210	4.6482	4.9017	4.1092	2.7284	2.1806	3.4649		2.4954	4.3400	5.0220	5.6069	5.9838	4.8164	2.4934
H12	2.1590	1.1000	2.1863	3.4266	5.3621	6.1720	5.8757	4.6554	3.4447	3.9358	2.4954		2.5106	4.3400	5.9838	7.2545	6.8063	4.8164
H13	3.4266	2.1863	1.1000	2.1590	4.6554	5.8757	6.1720	5.3621	3.9358	3.4447	4.3400	2.5106		2.4954	4.8164	6.8063	7.2545	5.9838
H14	3.9210	3.4384	2.1636	1.1010	2.7284	4.1092	4.9017	4.6482	3.4649	2.1806	5.0220	4.3400	2.4954		2.4934	4.8164	5.9838	5.6069
H15	4.6482	4.9017	4.1092	2.7284	1.1010	2.1636	3.4384	3.9210	3.4649	2.1806	5.6069	5.9838	4.8164	2.4934		2.4954	4.3400	5.0220
H16	5.3621	6.1720	5.8757	4.6554	2.1590	1.1000	2.1863	3.4266	3.9358	3.4447	5.9838	7.2545	6.8063	4.8164	2.4954		2.5106	4.3400
H17	4.6554	5.8757	6.1720	5.3621	3.4266	2.1863	1.1000	2.1590	3.4447	3.9358	4.8164	6.8063	7.2545	5.9838	4.3400	2.5106		2.4954
H18	2.7284	4.1092	4.9017	4.6482	3.9210	3.4384	2.1636	1.1010	2.1806	3.4649	2.4934	4.8164	5.9838	5.6069	5.0220	4.3400	2.4954

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.271	C1	C2	H12	120.072
C1	C9	C8	122.320	C1	C9	C10	118.840
C2	C1	C9	120.889	C2	C1	H11	120.426
C2	C3	C4	120.271	C2	C3	H13	119.657
C3	C2	H12	119.657	C3	C4	C10	120.889
C3	C4	H14	120.426	C4	C3	H13	120.072
C4	C10	C5	122.320	C4	C10	C9	118.840
C5	C6	C7	120.271	C5	C6	H16	120.072
C5	C10	C9	118.840	C6	C5	C10	120.889
C6	C5	H15	120.426	C6	C7	C8	120.271
C6	C7	H17	119.657	C7	C6	H16	119.657
C7	C8	C9	120.889	C7	C8	H18	120.426
C8	C7	H17	120.072	C8	C9	C10	118.840
C9	C1	H11	118.685	C9	C8	H18	118.685
C10	C4	H14	118.685	C10	C5	H15	118.685

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.007
2	C	0.030
3	C	0.030
4	C	0.007
5	C	0.007
6	C	0.030
7	C	0.030
8	C	0.007
9	C	0.038
10	C	0.038
11	H	-0.035
12	H	-0.020
13	H	-0.020
14	H	-0.035
15	H	-0.035
16	H	-0.020
17	H	-0.020
18	H	-0.035

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	-63.022	0.000	0.000
y	0.000	-51.292	0.000
z	0.000	0.000	-51.764

Traceless
	x	y	z
x	-11.494	0.000	0.000
y	0.000	6.101	0.000
z	0.000	0.000	5.393

Polar
3z²-r²	10.786
x²-y²	-11.730
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	5.648	0.000	0.000
y	0.000	24.521	0.000
z	0.000	0.000	17.637

<r²> (average value of r²) Å²

<r²>	365.963
(<r²>)^1/2	19.130

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)