CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-383.310015
Energy at 298.15K	-383.318599
HF Energy	-383.310015
Nuclear repulsion energy	457.943807

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3240	3112	0.00
2	A_g	3210	3083	0.00
3	A_g	1626	1562	0.00
4	A_g	1521	1460	0.00
5	A_g	1420	1364	0.00
6	A_g	1228	1179	0.00
7	A_g	1059	1017	0.00
8	A_g	785	754	0.00
9	A_g	536	515	0.00
10	A_u	1034	993	0.00
11	A_u	868	834	0.00
12	A_u	663	636	0.00
13	A_u	191	184	0.00
14	B_1g	989	950	0.00
15	B_1g	741	712	0.00
16	B_1g	402	386	0.00
17	B_1u	3225	3097	31.22
18	B_1u	3206	3079	4.43
19	B_1u	1660	1594	9.23
20	B_1u	1456	1398	5.67
21	B_1u	1325	1273	9.73
22	B_1u	1182	1135	4.83
23	B_1u	833	800	0.12
24	B_1u	373	358	1.36
25	B_2g	1041	999	0.00
26	B_2g	920	883	0.00
27	B_2g	807	775	0.00
28	B_2g	484	465	0.00
29	B_2u	3239	3111	28.59
30	B_2u	3208	3081	0.11
31	B_2u	1564	1502	13.13
32	B_2u	1411	1355	3.30
33	B_2u	1261	1211	1.38
34	B_2u	1218	1169	2.31
35	B_2u	1050	1009	5.42
36	B_2u	658	632	3.55
37	B_3g	3224	3097	0.00
38	B_3g	3204	3077	0.00
39	B_3g	1684	1618	0.00
40	B_3g	1519	1459	0.00
41	B_3g	1308	1256	0.00
42	B_3g	1208	1160	0.00
43	B_3g	983	944	0.00
44	B_3g	536	515	0.00
45	B_3u	1009	970	5.36
46	B_3u	818	785	156.94
47	B_3u	491	472	27.87
48	B_3u	174	167	3.61

Unscaled Zero Point Vibrational Energy (zpe) 32895.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 31592.4 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 PBE1PBE/3-21G

A	B	C
0.10419	0.04120	0.02953

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.402
C2	2.428	0.708
C3	2.428	-0.708
C4	1.243	-1.402
C5	-1.243	-1.402
C6	-2.428	-0.708
C7	-2.428	0.708
C8	-1.243	1.402
C9	0.000	0.715
C10	0.000	-0.715
H11	1.237	2.488
H12	3.373	1.241
H13	3.373	-1.241
H14	1.237	-2.488
H15	-1.237	-2.488
H16	-3.373	-1.241
H17	-3.373	1.241
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		1.3737	2.4201	2.8036	3.7464	4.2338	3.7357	2.4850	1.4198	2.4544	1.0859	2.1360	3.3946	3.8894	4.6124	5.3183	4.6178	2.7066
C2	1.3737		1.4159	2.4201	4.2338	5.0585	4.8563	3.7357	2.4282	2.8143	2.1417	1.0846	2.1660	3.4105	4.8624	6.1194	5.8251	4.0742
C3	2.4201	1.4159		1.3737	3.7357	4.8563	5.0585	4.2338	2.8143	2.4282	3.4105	2.1660	1.0846	2.1417	4.0742	5.8251	6.1194	4.8624
C4	2.8036	2.4201	1.3737		2.4850	3.7357	4.2338	3.7464	2.4544	1.4198	3.8894	3.3946	2.1360	1.0859	2.7066	4.6178	5.3183	4.6124
C5	3.7464	4.2338	3.7357	2.4850		1.3737	2.4201	2.8036	2.4544	1.4198	4.6124	5.3183	4.6178	2.7066	1.0859	2.1360	3.3946	3.8894
C6	4.2338	5.0585	4.8563	3.7357	1.3737		1.4159	2.4201	2.8143	2.4282	4.8624	6.1194	5.8251	4.0742	2.1417	1.0846	2.1660	3.4105
C7	3.7357	4.8563	5.0585	4.2338	2.4201	1.4159		1.3737	2.4282	2.8143	4.0742	5.8251	6.1194	4.8624	3.4105	2.1660	1.0846	2.1417
C8	2.4850	3.7357	4.2338	3.7464	2.8036	2.4201	1.3737		1.4198	2.4544	2.7066	4.6178	5.3183	4.6124	3.8894	3.3946	2.1360	1.0859
C9	1.4198	2.4282	2.8143	2.4544	2.4544	2.8143	2.4282	1.4198		1.4298	2.1615	3.4134	3.8988	3.4330	3.4330	3.8988	3.4134	2.1615
C10	2.4544	2.8143	2.4282	1.4198	1.4198	2.4282	2.8143	2.4544	1.4298		3.4330	3.8988	3.4134	2.1615	2.1615	3.4134	3.8988	3.4330
H11	1.0859	2.1417	3.4105	3.8894	4.6124	4.8624	4.0742	2.7066	2.1615	3.4330		2.4728	4.2973	4.9753	5.5562	5.9288	4.7748	2.4735
H12	2.1360	1.0846	2.1660	3.3946	5.3183	6.1194	5.8251	4.6178	3.4134	3.8988	2.4728		2.4827	4.2973	5.9288	7.1874	6.7450	4.7748
H13	3.3946	2.1660	1.0846	2.1360	4.6178	5.8251	6.1194	5.3183	3.8988	3.4134	4.2973	2.4827		2.4728	4.7748	6.7450	7.1874	5.9288
H14	3.8894	3.4105	2.1417	1.0859	2.7066	4.0742	4.8624	4.6124	3.4330	2.1615	4.9753	4.2973	2.4728		2.4735	4.7748	5.9288	5.5562
H15	4.6124	4.8624	4.0742	2.7066	1.0859	2.1417	3.4105	3.8894	3.4330	2.1615	5.5562	5.9288	4.7748	2.4735		2.4728	4.2973	4.9753
H16	5.3183	6.1194	5.8251	4.6178	2.1360	1.0846	2.1660	3.3946	3.8988	3.4134	5.9288	7.1874	6.7450	4.7748	2.4728		2.4827	4.2973
H17	4.6178	5.8251	6.1194	5.3183	3.3946	2.1660	1.0846	2.1360	3.4134	3.8988	4.7748	6.7450	7.1874	5.9288	4.2973	2.4827		2.4728
H18	2.7066	4.0742	4.8624	4.6124	3.8894	3.4105	2.1417	1.0859	2.1615	3.4330	2.4735	4.7748	5.9288	5.5562	4.9753	4.2973	2.4728

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.336	C1	C2	H12	120.206
C1	C9	C8	122.130	C1	C9	C10	118.935
C2	C1	C9	120.729	C2	C1	H11	120.641
C2	C3	C4	120.336	C2	C3	H13	119.458
C3	C2	H12	119.458	C3	C4	C10	120.729
C3	C4	H14	120.641	C4	C3	H13	120.206
C4	C10	C5	122.130	C4	C10	C9	118.935
C5	C6	C7	120.336	C5	C6	H16	120.206
C5	C10	C9	118.935	C6	C5	C10	120.729
C6	C5	H15	120.641	C6	C7	C8	120.336
C6	C7	H17	119.458	C7	C6	H16	119.458
C7	C8	C9	120.729	C7	C8	H18	120.641
C8	C7	H17	120.206	C8	C9	C10	118.935
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 PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.222
3	C	-0.222
4	C	-0.206
5	C	-0.206
6	C	-0.222
7	C	-0.222
8	C	-0.206
9	C	-0.032
10	C	-0.032
11	H	0.220
12	H	0.224
13	H	0.224
14	H	0.220
15	H	0.220
16	H	0.224
17	H	0.224
18	H	0.220

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	-65.168	0.000	0.000
y	0.000	-49.263	0.000
z	0.000	0.000	-49.597

Traceless
	x	y	z
x	-15.738	0.000	0.000
y	0.000	8.119	0.000
z	0.000	0.000	7.619

Polar
3z²-r²	15.238
x²-y²	-15.904
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	3.567	0.000	0.000
y	0.000	21.489	0.000
z	0.000	0.000	15.418

<r²> (average value of r²) Å²

<r²>	360.557
(<r²>)^1/2	18.988

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBE1PBE/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: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)