CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-385.755250
Energy at 298.15K	-385.763662
HF Energy	-385.755250
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3246	3079	0.00
2	A_g	3218	3053	0.00
3	A_g	1668	1582	0.00
4	A_g	1519	1441	0.00
5	A_g	1446	1371	0.00
6	A_g	1210	1148	0.00
7	A_g	1068	1013	0.00
8	A_g	789	748	0.00
9	A_g	524	497	0.00
10	A_u	1005	953	0.00
11	A_u	857	813	0.00
12	A_u	641	608	0.00
13	A_u	188	178	0.00
14	B_1g	966	916	0.00
15	B_1g	734	696	0.00
16	B_1g	396	376	0.00
17	B_1u	3232	3066	61.51
18	B_1u	3213	3048	9.27
19	B_1u	1690	1603	5.10
20	B_1u	1440	1366	4.27
21	B_1u	1305	1238	8.36
22	B_1u	1171	1111	4.09
23	B_1u	813	771	0.41
24	B_1u	367	348	1.24
25	B_2g	1013	961	0.00
26	B_2g	908	861	0.00
27	B_2g	791	750	0.00
28	B_2g	483	458	0.00
29	B_2u	3245	3078	52.14
30	B_2u	3216	3051	0.83
31	B_2u	1588	1506	8.32
32	B_2u	1417	1344	1.83
33	B_2u	1252	1187	1.03
34	B_2u	1181	1120	1.70
35	B_2u	1053	999	5.33
36	B_2u	638	606	3.82
37	B_3g	3232	3065	0.00
38	B_3g	3213	3047	0.00
39	B_3g	1730	1641	0.00
40	B_3g	1523	1444	0.00
41	B_3g	1282	1216	0.00
42	B_3g	1195	1133	0.00
43	B_3g	955	906	0.00
44	B_3g	521	495	0.00
45	B_3u	984	933	3.15
46	B_3u	810	769	108.91
47	B_3u	490	465	17.03
48	B_3u	174	165	1.99

Unscaled Zero Point Vibrational Energy (zpe) 32798.8 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 31109.6 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 wB97X-D/6-31G*

A	B	C
0.10459	0.04125	0.02958

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.398
C2	2.425	0.707
C3	2.425	-0.707
C4	1.242	-1.398
C5	-1.242	-1.398
C6	-2.425	-0.707
C7	-2.425	0.707
C8	-1.242	1.398
C9	0.000	0.712
C10	0.000	-0.712
H11	1.240	2.485
H12	3.369	1.244
H13	3.369	-1.244
H14	1.240	-2.485
H15	-1.240	-2.485
H16	-3.369	-1.244
H17	-3.369	1.244
H18	-1.240	2.485

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3709	2.4147	2.7958	3.7392	4.2279	3.7314	2.4830	1.4182	2.4483	1.0870	2.1330	3.3919	3.8827	4.6080	5.3137	4.6130	2.7092
C2	1.3709		1.4134	2.4147	4.2279	5.0524	4.8507	3.7314	2.4254	2.8100	2.1370	1.0858	2.1669	3.4045	4.8602	6.1138	5.8191	4.0740
C3	2.4147	1.4134		1.3709	3.7314	4.8507	5.0524	4.2279	2.8100	2.4254	3.4045	2.1669	1.0858	2.1370	4.0740	5.8191	6.1138	4.8602
C4	2.7958	2.4147	1.3709		2.4830	3.7314	4.2279	3.7392	2.4483	1.4182	3.8827	3.3919	2.1330	1.0870	2.7092	4.6130	5.3137	4.6080
C5	3.7392	4.2279	3.7314	2.4830		1.3709	2.4147	2.7958	2.4483	1.4182	4.6080	5.3137	4.6130	2.7092	1.0870	2.1330	3.3919	3.8827
C6	4.2279	5.0524	4.8507	3.7314	1.3709		1.4134	2.4147	2.8100	2.4254	4.8602	6.1138	5.8191	4.0740	2.1370	1.0858	2.1669	3.4045
C7	3.7314	4.8507	5.0524	4.2279	2.4147	1.4134		1.3709	2.4254	2.8100	4.0740	5.8191	6.1138	4.8602	3.4045	2.1669	1.0858	2.1370
C8	2.4830	3.7314	4.2279	3.7392	2.7958	2.4147	1.3709		1.4182	2.4483	2.7092	4.6130	5.3137	4.6080	3.8827	3.3919	2.1330	1.0870
C9	1.4182	2.4254	2.8100	2.4483	2.4483	2.8100	2.4254	1.4182		1.4246	2.1633	3.4106	3.8957	3.4292	3.4292	3.8957	3.4106	2.1633
C10	2.4483	2.8100	2.4254	1.4182	1.4182	2.4254	2.8100	2.4483	1.4246		3.4292	3.8957	3.4106	2.1633	2.1633	3.4106	3.8957	3.4292
H11	1.0870	2.1370	3.4045	3.8827	4.6080	4.8602	4.0740	2.7092	2.1633	3.4292		2.4641	4.2937	4.9697	5.5542	5.9285	4.7732	2.4802
H12	2.1330	1.0858	2.1669	3.3919	5.3137	6.1138	5.8191	4.6130	3.4106	3.8957	2.4641		2.4878	4.2937	5.9285	7.1825	6.7378	4.7732
H13	3.3919	2.1669	1.0858	2.1330	4.6130	5.8191	6.1138	5.3137	3.8957	3.4106	4.2937	2.4878		2.4641	4.7732	6.7378	7.1825	5.9285
H14	3.8827	3.4045	2.1370	1.0870	2.7092	4.0740	4.8602	4.6080	3.4292	2.1633	4.9697	4.2937	2.4641		2.4802	4.7732	5.9285	5.5542
H15	4.6080	4.8602	4.0740	2.7092	1.0870	2.1370	3.4045	3.8827	3.4292	2.1633	5.5542	5.9285	4.7732	2.4802		2.4641	4.2937	4.9697
H16	5.3137	6.1138	5.8191	4.6130	2.1330	1.0858	2.1669	3.3919	3.8957	3.4106	5.9285	7.1825	6.7378	4.7732	2.4641		2.4878	4.2937
H17	4.6130	5.8191	6.1138	5.3137	3.3919	2.1669	1.0858	2.1330	3.4106	3.8957	4.7732	6.7378	7.1825	5.9285	4.2937	2.4878		2.4641
H18	2.7092	4.0740	4.8602	4.6080	3.8827	3.4045	2.1370	1.0870	2.1633	3.4292	2.4802	4.7732	5.9285	5.5542	4.9697	4.2937	2.4641

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.278	C1	C2	H12	120.066
C1	C9	C8	122.183	C1	C9	C10	118.909
C2	C1	C9	120.813	C2	C1	H11	120.351
C2	C3	C4	120.278	C2	C3	H13	119.655
C3	C2	H12	119.655	C3	C4	C10	120.813
C3	C4	H14	120.351	C4	C3	H13	120.066
C4	C10	C5	122.183	C4	C10	C9	118.909
C5	C6	C7	120.278	C5	C6	H16	120.066
C5	C10	C9	118.909	C6	C5	C10	120.813
C6	C5	H15	120.351	C6	C7	C8	120.278
C6	C7	H17	119.655	C7	C6	H16	119.655
C7	C8	C9	120.813	C7	C8	H18	120.351
C8	C7	H17	120.066	C8	C9	C10	118.909
C9	C1	H11	118.835	C9	C8	H18	118.835
C10	C4	H14	118.835	C10	C5	H15	118.835

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.211
2	C	-0.174
3	C	-0.174
4	C	-0.211
5	C	-0.211
6	C	-0.174
7	C	-0.174
8	C	-0.211
9	C	0.103
10	C	0.103
11	H	0.166
12	H	0.167
13	H	0.167
14	H	0.166
15	H	0.166
16	H	0.167
17	H	0.167
18	H	0.166

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	-62.473	0.000	0.000
y	0.000	-49.705	0.000
z	0.000	0.000	-50.095

Traceless
	x	y	z
x	-12.573	0.000	0.000
y	0.000	6.579	0.000
z	0.000	0.000	5.994

Polar
3z²-r²	11.989
x²-y²	-12.768
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	4.850	0.000	0.000
y	0.000	22.165	0.000
z	0.000	0.000	16.158

<r²> (average value of r²) Å²

<r²>	359.610
(<r²>)^1/2	18.963

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)