CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-385.505913
Energy at 298.15K	-385.513981
HF Energy	-385.505913
Nuclear repulsion energy	456.457719

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3125	3089	0.00
2	A_g	3099	3063	0.00
3	A_g	1570	1552	0.00
4	A_g	1448	1431	0.00
5	A_g	1381	1365	0.00
6	A_g	1151	1138	0.00
7	A_g	1025	1014	0.00
8	A_g	757	748	0.00
9	A_g	508	502	0.00
10	A_u	929	918	0.00
11	A_u	813	803	0.00
12	A_u	588	581	0.00
13	A_u	176	174	0.00
14	B_1g	897	886	0.00
15	B_1g	698	690	0.00
16	B_1g	374	369	0.00
17	B_1u	3112	3076	47.06
18	B_1u	3094	3059	9.18
19	B_1u	1595	1577	3.25
20	B_1u	1375	1360	5.46
21	B_1u	1252	1238	7.24
22	B_1u	1120	1107	6.36
23	B_1u	788	779	0.03
24	B_1u	355	351	1.28
25	B_2g	938	927	0.00
26	B_2g	841	831	0.00
27	B_2g	707	699	0.00
28	B_2g	449	444	0.00
29	B_2u	3124	3088	35.82
30	B_2u	3096	3061	0.45
31	B_2u	1508	1491	8.07
32	B_2u	1381	1365	1.09
33	B_2u	1213	1199	1.49
34	B_2u	1149	1136	0.47
35	B_2u	1018	1007	9.57
36	B_2u	617	610	3.05
37	B_3g	3111	3076	0.00
38	B_3g	3093	3058	0.00
39	B_3g	1623	1604	0.00
40	B_3g	1449	1433	0.00
41	B_3g	1233	1219	0.00
42	B_3g	1140	1127	0.00
43	B_3g	923	913	0.00
44	B_3g	503	497	0.00
45	B_3u	910	900	2.09
46	B_3u	765	756	117.49
47	B_3u	462	457	19.17
48	B_3u	165	163	2.51

Unscaled Zero Point Vibrational Energy (zpe) 31323.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 30966.0 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/TZVP

A	B	C
0.10366	0.04092	0.02934

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.245	1.405
C2	2.437	0.708
C3	2.437	-0.708
C4	1.245	-1.405
C5	-1.245	-1.405
C6	-2.437	-0.708
C7	-2.437	0.708
C8	-1.245	1.405
C9	0.000	0.719
C10	0.000	-0.719
H11	1.243	2.498
H12	3.386	1.247
H13	3.386	-1.247
H14	1.243	-2.498
H15	-1.243	-2.498
H16	-3.386	-1.247
H17	-3.386	1.247
H18	-1.243	2.498

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3801	2.4258	2.8094	3.7544	4.2453	3.7474	2.4906	1.4215	2.4620	1.0931	2.1469	3.4085	3.9025	4.6283	5.3372	4.6344	2.7180
C2	1.3801		1.4166	2.4258	4.2453	5.0754	4.8737	3.7474	2.4369	2.8242	2.1511	1.0919	2.1740	3.4211	4.8807	6.1429	5.8482	4.0920
C3	2.4258	1.4166		1.3801	3.7474	4.8737	5.0754	4.2453	2.8242	2.4369	3.4211	2.1740	1.0919	2.1511	4.0920	5.8482	6.1429	4.8807
C4	2.8094	2.4258	1.3801		2.4906	3.7474	4.2453	3.7544	2.4620	1.4215	3.9025	3.4085	2.1469	1.0931	2.7180	4.6344	5.3372	4.6283
C5	3.7544	4.2453	3.7474	2.4906		1.3801	2.4258	2.8094	2.4620	1.4215	4.6283	5.3372	4.6344	2.7180	1.0931	2.1469	3.4085	3.9025
C6	4.2453	5.0754	4.8737	3.7474	1.3801		1.4166	2.4258	2.8242	2.4369	4.8807	6.1429	5.8482	4.0920	2.1511	1.0919	2.1740	3.4211
C7	3.7474	4.8737	5.0754	4.2453	2.4258	1.4166		1.3801	2.4369	2.8242	4.0920	5.8482	6.1429	4.8807	3.4211	2.1740	1.0919	2.1511
C8	2.4906	3.7474	4.2453	3.7544	2.8094	2.4258	1.3801		1.4215	2.4620	2.7180	4.6344	5.3372	4.6283	3.9025	3.4085	2.1469	1.0931
C9	1.4215	2.4369	2.8242	2.4620	2.4620	2.8242	2.4369	1.4215		1.4383	2.1700	3.4274	3.9160	3.4488	3.4488	3.9160	3.4274	2.1700
C10	2.4620	2.8242	2.4369	1.4215	1.4215	2.4369	2.8242	2.4620	1.4383		3.4488	3.9160	3.4274	2.1700	2.1700	3.4274	3.9160	3.4488
H11	1.0931	2.1511	3.4211	3.9025	4.6283	4.8807	4.0920	2.7180	2.1700	3.4488		2.4814	4.3150	4.9956	5.5801	5.9547	4.7955	2.4863
H12	2.1469	1.0919	2.1740	3.4085	5.3372	6.1429	5.8482	4.6344	3.4274	3.9160	2.4814		2.4946	4.3150	5.9547	7.2177	6.7729	4.7955
H13	3.4085	2.1740	1.0919	2.1469	4.6344	5.8482	6.1429	5.3372	3.9160	3.4274	4.3150	2.4946		2.4814	4.7955	6.7729	7.2177	5.9547
H14	3.9025	3.4211	2.1511	1.0931	2.7180	4.0920	4.8807	4.6283	3.4488	2.1700	4.9956	4.3150	2.4814		2.4863	4.7955	5.9547	5.5801
H15	4.6283	4.8807	4.0920	2.7180	1.0931	2.1511	3.4211	3.9025	3.4488	2.1700	5.5801	5.9547	4.7955	2.4863		2.4814	4.3150	4.9956
H16	5.3372	6.1429	5.8482	4.6344	2.1469	1.0919	2.1740	3.4085	3.9160	3.4274	5.9547	7.2177	6.7729	4.7955	2.4814		2.4946	4.3150
H17	4.6344	5.8482	6.1429	5.3372	3.4085	2.1740	1.0919	2.1469	3.4274	3.9160	4.7955	6.7729	7.2177	5.9547	4.3150	2.4946		2.4814
H18	2.7180	4.0920	4.8807	4.6283	3.9025	3.4211	2.1511	1.0931	2.1700	3.4488	2.4863	4.7955	5.9547	5.5801	4.9956	4.3150	2.4814

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.303	C1	C2	H12	120.117
C1	C9	C8	122.337	C1	C9	C10	118.832
C2	C1	C9	120.865	C2	C1	H11	120.416
C2	C3	C4	120.303	C2	C3	H13	119.580
C3	C2	H12	119.580	C3	C4	C10	120.865
C3	C4	H14	120.416	C4	C3	H13	120.117
C4	C10	C5	122.337	C4	C10	C9	118.832
C5	C6	C7	120.303	C5	C6	H16	120.117
C5	C10	C9	118.832	C6	C5	C10	120.865
C6	C5	H15	120.416	C6	C7	C8	120.303
C6	C7	H17	119.580	C7	C6	H16	119.580
C7	C8	C9	120.865	C7	C8	H18	120.416
C8	C7	H17	120.117	C8	C9	C10	118.832
C9	C1	H11	118.719	C9	C8	H18	118.719
C10	C4	H14	118.719	C10	C5	H15	118.719

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.164
2	C	-0.087
3	C	-0.087
4	C	-0.164
5	C	-0.164
6	C	-0.087
7	C	-0.087
8	C	-0.164
9	C	0.115
10	C	0.115
11	H	0.094
12	H	0.100
13	H	0.100
14	H	0.094
15	H	0.094
16	H	0.100
17	H	0.100
18	H	0.094

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	-64.140	0.000	0.000
y	0.000	-51.570	0.000
z	0.000	0.000	-51.814

Traceless
	x	y	z
x	-12.448	0.000	0.000
y	0.000	6.406	0.000
z	0.000	0.000	6.042

Polar
3z²-r²	12.083
x²-y²	-12.569
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	8.421	0.000	0.000
y	0.000	25.070	0.000
z	0.000	0.000	18.010

<r²> (average value of r²) Å²

<r²>	363.448
(<r²>)^1/2	19.064

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)