CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-385.498843
Energy at 298.15K	-385.507237
HF Energy	-385.498843
Nuclear repulsion energy	459.077254

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3218	3084	0.00
2	A_g	3191	3059	0.00
3	A_g	1649	1580	0.00
4	A_g	1504	1442	0.00
5	A_g	1440	1380	0.00
6	A_g	1189	1140	0.00
7	A_g	1061	1017	0.00
8	A_g	784	752	0.00
9	A_g	522	500	0.00
10	A_u	984	943	0.00
11	A_u	846	811	0.00
12	A_u	637	611	0.00
13	A_u	187	179	0.00
14	B_1g	948	908	0.00
15	B_1g	725	695	0.00
16	B_1g	395	379	0.00
17	B_1u	3204	3071	68.14
18	B_1u	3185	3053	7.34
19	B_1u	1671	1601	4.88
20	B_1u	1425	1366	6.28
21	B_1u	1297	1243	7.32
22	B_1u	1157	1109	6.09
23	B_1u	811	777	0.16
24	B_1u	363	348	1.42
25	B_2g	993	952	0.00
26	B_2g	895	858	0.00
27	B_2g	785	752	0.00
28	B_2g	477	458	0.00
29	B_2u	3217	3083	54.00
30	B_2u	3188	3056	1.33
31	B_2u	1574	1509	9.47
32	B_2u	1421	1362	2.03
33	B_2u	1249	1197	1.76
34	B_2u	1176	1127	0.95
35	B_2u	1051	1007	8.06
36	B_2u	633	607	3.63
37	B_3g	3203	3070	0.00
38	B_3g	3184	3052	0.00
39	B_3g	1707	1636	0.00
40	B_3g	1507	1444	0.00
41	B_3g	1275	1222	0.00
42	B_3g	1179	1130	0.00
43	B_3g	952	912	0.00
44	B_3g	518	496	0.00
45	B_3u	964	924	2.95
46	B_3u	799	765	129.90
47	B_3u	487	467	24.95
48	B_3u	173	166	3.11

Unscaled Zero Point Vibrational Energy (zpe) 32498.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 31150.1 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/6-311G*

A	B	C
0.10485	0.04139	0.02968

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.239	1.397
C2	2.423	0.706
C3	2.423	-0.706
C4	1.239	-1.397
C5	-1.239	-1.397
C6	-2.423	-0.706
C7	-2.423	0.706
C8	-1.239	1.397
C9	0.000	0.713
C10	0.000	-0.713
H11	1.237	2.483
H12	3.366	1.242
H13	3.366	-1.242
H14	1.237	-2.483
H15	-1.237	-2.483
H16	-3.366	-1.242
H17	-3.366	1.242
H18	-1.237	2.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3703	2.4123	2.7931	3.7342	4.2222	3.7264	2.4784	1.4154	2.4464	1.0868	2.1329	3.3893	3.8799	4.6029	5.3080	4.6083	2.7045
C2	1.3703		1.4112	2.4123	4.2222	5.0464	4.8451	3.7264	2.4225	2.8072	2.1366	1.0857	2.1643	3.4020	4.8543	6.1079	5.8138	4.0688
C3	2.4123	1.4112		1.3703	3.7264	4.8451	5.0464	4.2222	2.8072	2.4225	3.4020	2.1643	1.0857	2.1366	4.0688	5.8138	6.1079	4.8543
C4	2.7931	2.4123	1.3703		2.4784	3.7264	4.2222	3.7342	2.4464	1.4154	3.8799	3.3893	2.1329	1.0868	2.7045	4.6083	5.3080	4.6029
C5	3.7342	4.2222	3.7264	2.4784		1.3703	2.4123	2.7931	2.4464	1.4154	4.6029	5.3080	4.6083	2.7045	1.0868	2.1329	3.3893	3.8799
C6	4.2222	5.0464	4.8451	3.7264	1.3703		1.4112	2.4123	2.8072	2.4225	4.8543	6.1079	5.8138	4.0688	2.1366	1.0857	2.1643	3.4020
C7	3.7264	4.8451	5.0464	4.2222	2.4123	1.4112		1.3703	2.4225	2.8072	4.0688	5.8138	6.1079	4.8543	3.4020	2.1643	1.0857	2.1366
C8	2.4784	3.7264	4.2222	3.7342	2.7931	2.4123	1.3703		1.4154	2.4464	2.7045	4.6083	5.3080	4.6029	3.8799	3.3893	2.1329	1.0868
C9	1.4154	2.4225	2.8072	2.4464	2.4464	2.8072	2.4225	1.4154		1.4255	2.1601	3.4078	3.8929	3.4273	3.4273	3.8929	3.4078	2.1601
C10	2.4464	2.8072	2.4225	1.4154	1.4154	2.4225	2.8072	2.4464	1.4255		3.4273	3.8929	3.4078	2.1601	2.1601	3.4078	3.8929	3.4273
H11	1.0868	2.1366	3.4020	3.8799	4.6029	4.8543	4.0688	2.7045	2.1601	3.4273		2.4645	4.2909	4.9667	5.5491	5.9223	4.7682	2.4747
H12	2.1329	1.0857	2.1643	3.3893	5.3080	6.1079	5.8138	4.6083	3.4078	3.8929	2.4645		2.4842	4.2909	5.9223	7.1766	6.7329	4.7682
H13	3.3893	2.1643	1.0857	2.1329	4.6083	5.8138	6.1079	5.3080	3.8929	3.4078	4.2909	2.4842		2.4645	4.7682	6.7329	7.1766	5.9223
H14	3.8799	3.4020	2.1366	1.0868	2.7045	4.0688	4.8543	4.6029	3.4273	2.1601	4.9667	4.2909	2.4645		2.4747	4.7682	5.9223	5.5491
H15	4.6029	4.8543	4.0688	2.7045	1.0868	2.1366	3.4020	3.8799	3.4273	2.1601	5.5491	5.9223	4.7682	2.4747		2.4645	4.2909	4.9667
H16	5.3080	6.1079	5.8138	4.6083	2.1329	1.0857	2.1643	3.3893	3.8929	3.4078	5.9223	7.1766	6.7329	4.7682	2.4645		2.4842	4.2909
H17	4.6083	5.8138	6.1079	5.3080	3.3893	2.1643	1.0857	2.1329	3.4078	3.8929	4.7682	6.7329	7.1766	5.9223	4.2909	2.4842		2.4645
H18	2.7045	4.0688	4.8543	4.6029	3.8799	3.4020	2.1366	1.0868	2.1601	3.4273	2.4747	4.7682	5.9223	5.5491	4.9667	4.2909	2.4645

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.281	C1	C2	H12	120.106
C1	C9	C8	122.221	C1	C9	C10	118.889
C2	C1	C9	120.829	C2	C1	H11	120.379
C2	C3	C4	120.281	C2	C3	H13	119.612
C3	C2	H12	119.612	C3	C4	C10	120.829
C3	C4	H14	120.379	C4	C3	H13	120.106
C4	C10	C5	122.221	C4	C10	C9	118.889
C5	C6	C7	120.281	C5	C6	H16	120.106
C5	C10	C9	118.889	C6	C5	C10	120.829
C6	C5	H15	120.379	C6	C7	C8	120.281
C6	C7	H17	119.612	C7	C6	H16	119.612
C7	C8	C9	120.829	C7	C8	H18	120.379
C8	C7	H17	120.106	C8	C9	C10	118.889
C9	C1	H11	118.791	C9	C8	H18	118.791
C10	C4	H14	118.791	C10	C5	H15	118.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.209
2	C	-0.208
3	C	-0.208
4	C	-0.209
5	C	-0.209
6	C	-0.208
7	C	-0.208
8	C	-0.209
9	C	0.024
10	C	0.024
11	H	0.202
12	H	0.203
13	H	0.203
14	H	0.202
15	H	0.202
16	H	0.203
17	H	0.203
18	H	0.202

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	-64.193	0.000	0.000
y	0.000	-50.152	0.000
z	0.000	0.000	-50.540

Traceless
	x	y	z
x	-13.847	0.000	0.000
y	0.000	7.214	0.000
z	0.000	0.000	6.633

Polar
3z²-r²	13.265
x²-y²	-14.041
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	6.248	0.000	0.000
y	0.000	23.270	0.000
z	0.000	0.000	16.767

<r²> (average value of r²) Å²

<r²>	359.180
(<r²>)^1/2	18.952

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBE1PBE/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: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)