CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31G**

	hartrees
Energy at 0K	-385.728984
Energy at 298.15K	-385.737398
HF Energy	-385.728984
Nuclear repulsion energy	458.415492

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 M06-2X/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3221	3061	0.00
2	A_g	3194	3035	0.00
3	A_g	1670	1587	0.00
4	A_g	1508	1433	0.00
5	A_g	1442	1371	0.00
6	A_g	1186	1127	0.00
7	A_g	1063	1011	0.00
8	A_g	788	749	0.00
9	A_g	520	494	0.00
10	A_u	1010	960	0.00
11	A_u	863	820	0.00
12	A_u	638	607	0.00
13	A_u	188	179	0.00
14	B_1g	974	926	0.00
15	B_1g	736	700	0.00
16	B_1g	397	377	0.00
17	B_1u	3208	3049	39.44
18	B_1u	3189	3031	7.64
19	B_1u	1695	1611	5.45
20	B_1u	1423	1353	4.84
21	B_1u	1292	1228	8.56
22	B_1u	1158	1101	3.70
23	B_1u	805	765	0.42
24	B_1u	362	344	1.13
25	B_2g	1017	967	0.00
26	B_2g	908	863	0.00
27	B_2g	785	746	0.00
28	B_2g	478	454	0.00
29	B_2u	3220	3060	31.32
30	B_2u	3192	3034	0.09
31	B_2u	1579	1501	8.88
32	B_2u	1418	1348	2.08
33	B_2u	1239	1178	1.31
34	B_2u	1165	1107	1.55
35	B_2u	1050	998	3.86
36	B_2u	628	597	3.92
37	B_3g	3208	3049	0.00
38	B_3g	3189	3031	0.00
39	B_3g	1730	1644	0.00
40	B_3g	1513	1438	0.00
41	B_3g	1271	1208	0.00
42	B_3g	1182	1123	0.00
43	B_3g	944	897	0.00
44	B_3g	515	490	0.00
45	B_3u	992	943	3.52
46	B_3u	810	770	100.21
47	B_3u	489	465	15.76
48	B_3u	175	166	1.97

Unscaled Zero Point Vibrational Energy (zpe) 32613.0 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 30995.4 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 M06-2X/6-31G**

A	B	C
0.10449	0.04127	0.02959

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

Geometric Data calculated at M06-2X/6-31G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.399
C2	2.426	0.708
C3	2.426	-0.708
C4	1.242	-1.399
C5	-1.242	-1.399
C6	-2.426	-0.708
C7	-2.426	0.708
C8	-1.242	1.399
C9	0.000	0.711
C10	0.000	-0.711
H11	1.236	2.486
H12	3.370	1.244
H13	3.370	-1.244
H14	1.236	-2.486
H15	-1.236	-2.486
H16	-3.370	-1.244
H17	-3.370	1.244
H18	-1.236	2.486

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3706	2.4172	2.7983	3.7418	4.2302	3.7323	2.4841	1.4198	2.4488	1.0867	2.1332	3.3931	3.8850	4.6078	5.3154	4.6143	2.7055
C2	1.3706		1.4166	2.4172	4.2302	5.0542	4.8516	3.7323	2.4258	2.8106	2.1392	1.0853	2.1685	3.4087	4.8588	6.1154	5.8201	4.0700
C3	2.4172	1.4166		1.3706	3.7323	4.8516	5.0542	4.2302	2.8106	2.4258	3.4087	2.1685	1.0853	2.1392	4.0700	5.8201	6.1154	4.8588
C4	2.7983	2.4172	1.3706		2.4841	3.7323	4.2302	3.7418	2.4488	1.4198	3.8850	3.3931	2.1332	1.0867	2.7055	4.6143	5.3154	4.6078
C5	3.7418	4.2302	3.7323	2.4841		1.3706	2.4172	2.7983	2.4488	1.4198	4.6078	5.3154	4.6143	2.7055	1.0867	2.1332	3.3931	3.8850
C6	4.2302	5.0542	4.8516	3.7323	1.3706		1.4166	2.4172	2.8106	2.4258	4.8588	6.1154	5.8201	4.0700	2.1392	1.0853	2.1685	3.4087
C7	3.7323	4.8516	5.0542	4.2302	2.4172	1.4166		1.3706	2.4258	2.8106	4.0700	5.8201	6.1154	4.8588	3.4087	2.1685	1.0853	2.1392
C8	2.4841	3.7323	4.2302	3.7418	2.7983	2.4172	1.3706		1.4198	2.4488	2.7055	4.6143	5.3154	4.6078	3.8850	3.3931	2.1332	1.0867
C9	1.4198	2.4258	2.8106	2.4488	2.4488	2.8106	2.4258	1.4198		1.4226	2.1623	3.4115	3.8958	3.4275	3.4275	3.8958	3.4115	2.1623
C10	2.4488	2.8106	2.4258	1.4198	1.4198	2.4258	2.8106	2.4488	1.4226		3.4275	3.8958	3.4115	2.1623	2.1623	3.4115	3.8958	3.4275
H11	1.0867	2.1392	3.4087	3.8850	4.6078	4.8588	4.0700	2.7055	2.1623	3.4275		2.4690	4.2972	4.9716	5.5519	5.9262	4.7697	2.4712
H12	2.1332	1.0853	2.1685	3.3931	5.3154	6.1154	5.8201	4.6143	3.4115	3.8958	2.4690		2.4880	4.2972	5.9262	7.1838	6.7392	4.7697
H13	3.3931	2.1685	1.0853	2.1332	4.6143	5.8201	6.1154	5.3154	3.8958	3.4115	4.2972	2.4880		2.4690	4.7697	6.7392	7.1838	5.9262
H14	3.8850	3.4087	2.1392	1.0867	2.7055	4.0700	4.8588	4.6078	3.4275	2.1623	4.9716	4.2972	2.4690		2.4712	4.7697	5.9262	5.5519
H15	4.6078	4.8588	4.0700	2.7055	1.0867	2.1392	3.4087	3.8850	3.4275	2.1623	5.5519	5.9262	4.7697	2.4712		2.4690	4.2972	4.9716
H16	5.3154	6.1154	5.8201	4.6143	2.1332	1.0853	2.1685	3.3931	3.8958	3.4115	5.9262	7.1838	6.7392	4.7697	2.4690		2.4880	4.2972
H17	4.6143	5.8201	6.1154	5.3154	3.3931	2.1685	1.0853	2.1332	3.4115	3.8958	4.7697	6.7392	7.1838	5.9262	4.2972	2.4880		2.4690
H18	2.7055	4.0700	4.8588	4.6078	3.8850	3.4087	2.1392	1.0867	2.1623	3.4275	2.4712	4.7697	5.9262	5.5519	4.9716	4.2972	2.4690

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.268	C1	C2	H12	120.154
C1	C9	C8	122.044	C1	C9	C10	118.978
C2	C1	C9	120.754	C2	C1	H11	120.609
C2	C3	C4	120.268	C2	C3	H13	119.578
C3	C2	H12	119.578	C3	C4	C10	120.754
C3	C4	H14	120.609	C4	C3	H13	120.154
C4	C10	C5	122.044	C4	C10	C9	118.978
C5	C6	C7	120.268	C5	C6	H16	120.154
C5	C10	C9	118.978	C6	C5	C10	120.754
C6	C5	H15	120.609	C6	C7	C8	120.268
C6	C7	H17	119.578	C7	C6	H16	119.578
C7	C8	C9	120.754	C7	C8	H18	120.609
C8	C7	H17	120.154	C8	C9	C10	118.978
C9	C1	H11	118.637	C9	C8	H18	118.637
C10	C4	H14	118.637	C10	C5	H15	118.637

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.138
2	C	-0.130
3	C	-0.130
4	C	-0.138
5	C	-0.138
6	C	-0.130
7	C	-0.130
8	C	-0.138
9	C	0.054
10	C	0.054
11	H	0.119
12	H	0.121
13	H	0.121
14	H	0.119
15	H	0.119
16	H	0.121
17	H	0.121
18	H	0.119

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	-62.855	0.000	0.000
y	0.000	-50.252	0.000
z	0.000	0.000	-50.664

Traceless
	x	y	z
x	-12.397	0.000	0.000
y	0.000	6.508	0.000
z	0.000	0.000	5.890

Polar
3z²-r²	11.779
x²-y²	-12.603
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	4.939	0.000	0.000
y	0.000	22.177	0.000
z	0.000	0.000	16.260

<r²> (average value of r²) Å²

<r²>	359.874
(<r²>)^1/2	18.970

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: M06-2X/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: M06-2X/6-31G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)