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	-385.672555
Energy at 298.15K	-385.681180
HF Energy	-385.672555
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	3256	3256	0.00
2	A_g	3224	3224	0.00
3	A_g	1667	1667	0.00
4	A_g	1531	1531	0.00
5	A_g	1459	1459	0.00
6	A_g	1234	1234	0.00
7	A_g	1073	1073	0.00
8	A_g	794	794	0.00
9	A_g	535	535	0.00
10	A_u	1047	1047	0.00
11	A_u	881	881	0.00
12	A_u	658	658	0.00
13	A_u	192	192	0.00
14	B_1g	1000	1000	0.00
15	B_1g	751	751	0.00
16	B_1g	403	403	0.00
17	B_1u	3239	3239	67.47
18	B_1u	3218	3218	8.58
19	B_1u	1690	1690	5.99
20	B_1u	1462	1462	4.66
21	B_1u	1330	1330	8.79
22	B_1u	1189	1189	4.79
23	B_1u	832	832	0.23
24	B_1u	377	377	1.28
25	B_2g	1056	1056	0.00
26	B_2g	936	936	0.00
27	B_2g	810	810	0.00
28	B_2g	494	494	0.00
29	B_2u	3254	3254	60.25
30	B_2u	3222	3222	1.17
31	B_2u	1590	1590	10.54
32	B_2u	1427	1427	2.37
33	B_2u	1267	1267	1.30
34	B_2u	1214	1214	2.67
35	B_2u	1059	1059	5.41
36	B_2u	658	658	3.44
37	B_3g	3239	3239	0.00
38	B_3g	3218	3218	0.00
39	B_3g	1730	1730	0.00
40	B_3g	1535	1535	0.00
41	B_3g	1309	1309	0.00
42	B_3g	1214	1214	0.00
43	B_3g	981	981	0.00
44	B_3g	536	536	0.00
45	B_3u	1022	1022	4.99
46	B_3u	832	832	143.30
47	B_3u	500	500	23.07
48	B_3u	178	178	2.49

Unscaled Zero Point Vibrational Energy (zpe) 33161.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 33161.4 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 wB97X-D/6-31G

A	B	C
0.10410	0.04106	0.02945

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	1.245	1.402
C2	2.432	0.709
C3	2.432	-0.709
C4	1.245	-1.402
C5	-1.245	-1.402
C6	-2.432	-0.709
C7	-2.432	0.709
C8	-1.245	1.402
C9	0.000	0.714
C10	0.000	-0.714
H11	1.241	2.488
H12	3.376	1.243
H13	3.376	-1.243
H14	1.241	-2.488
H15	-1.241	-2.488
H16	-3.376	-1.243
H17	-3.376	1.243
H18	-1.241	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		1.3743	2.4223	2.8045	3.7509	4.2407	3.7423	2.4907	1.4231	2.4551	1.0860	2.1368	3.3969	3.8905	4.6172	5.3252	4.6244	2.7133
C2	1.3743		1.4186	2.4223	4.2407	5.0671	4.8644	3.7423	2.4322	2.8179	2.1408	1.0845	2.1688	3.4122	4.8701	6.1279	5.8329	4.0814
C3	2.4223	1.4186		1.3743	3.7423	4.8644	5.0671	4.2407	2.8179	2.4322	3.4122	2.1688	1.0845	2.1408	4.0814	5.8329	6.1279	4.8701
C4	2.8045	2.4223	1.3743		2.4907	3.7423	4.2407	3.7509	2.4551	1.4231	3.8905	3.3969	2.1368	1.0860	2.7133	4.6244	5.3252	4.6172
C5	3.7509	4.2407	3.7423	2.4907		1.3743	2.4223	2.8045	2.4551	1.4231	4.6172	5.3252	4.6244	2.7133	1.0860	2.1368	3.3969	3.8905
C6	4.2407	5.0671	4.8644	3.7423	1.3743		1.4186	2.4223	2.8179	2.4322	4.8701	6.1279	5.8329	4.0814	2.1408	1.0845	2.1688	3.4122
C7	3.7423	4.8644	5.0671	4.2407	2.4223	1.4186		1.3743	2.4322	2.8179	4.0814	5.8329	6.1279	4.8701	3.4122	2.1688	1.0845	2.1408
C8	2.4907	3.7423	4.2407	3.7509	2.8045	2.4223	1.3743		1.4231	2.4551	2.7133	4.6244	5.3252	4.6172	3.8905	3.3969	2.1368	1.0860
C9	1.4231	2.4322	2.8179	2.4551	2.4551	2.8179	2.4322	1.4231		1.4272	2.1656	3.4175	3.9023	3.4339	3.4339	3.9023	3.4175	2.1656
C10	2.4551	2.8179	2.4322	1.4231	1.4231	2.4322	2.8179	2.4551	1.4272		3.4339	3.9023	3.4175	2.1656	2.1656	3.4175	3.9023	3.4339
H11	1.0860	2.1408	3.4122	3.8905	4.6172	4.8701	4.0814	2.7133	2.1656	3.4339		2.4716	4.2991	4.9764	5.5611	5.9366	4.7823	2.4822
H12	2.1368	1.0845	2.1688	3.3969	5.3252	6.1279	5.8329	4.6244	3.4175	3.9023	2.4716		2.4864	4.2991	5.9366	7.1957	6.7525	4.7823
H13	3.3969	2.1688	1.0845	2.1368	4.6244	5.8329	6.1279	5.3252	3.9023	3.4175	4.2991	2.4864		2.4716	4.7823	6.7525	7.1957	5.9366
H14	3.8905	3.4122	2.1408	1.0860	2.7133	4.0814	4.8701	4.6172	3.4339	2.1656	4.9764	4.2991	2.4716		2.4822	4.7823	5.9366	5.5611
H15	4.6172	4.8701	4.0814	2.7133	1.0860	2.1408	3.4122	3.8905	3.4339	2.1656	5.5611	5.9366	4.7823	2.4822		2.4716	4.2991	4.9764
H16	5.3252	6.1279	5.8329	4.6244	2.1368	1.0845	2.1688	3.3969	3.9023	3.4175	5.9366	7.1957	6.7525	4.7823	2.4716		2.4864	4.2991
H17	4.6244	5.8329	6.1279	5.3252	3.3969	2.1688	1.0845	2.1368	3.4175	3.9023	4.7823	6.7525	7.1957	5.9366	4.2991	2.4864		2.4716
H18	2.7133	4.0814	4.8701	4.6172	3.8905	3.4122	2.1408	1.0860	2.1656	3.4339	2.4822	4.7823	5.9366	5.5611	4.9764	4.2991	2.4716

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.279	C1	C2	H12	120.232
C1	C9	C8	122.115	C1	C9	C10	118.942
C2	C1	C9	120.779	C2	C1	H11	120.503
C2	C3	C4	120.279	C2	C3	H13	119.490
C3	C2	H12	119.490	C3	C4	C10	120.779
C3	C4	H14	120.503	C4	C3	H13	120.232
C4	C10	C5	122.115	C4	C10	C9	118.942
C5	C6	C7	120.279	C5	C6	H16	120.232
C5	C10	C9	118.942	C6	C5	C10	120.779
C6	C5	H15	120.503	C6	C7	C8	120.279
C6	C7	H17	119.490	C7	C6	H16	119.490
C7	C8	C9	120.779	C7	C8	H18	120.503
C8	C7	H17	120.232	C8	C9	C10	118.942
C9	C1	H11	118.718	C9	C8	H18	118.718
C10	C4	H14	118.718	C10	C5	H15	118.718

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.177
2	C	-0.172
3	C	-0.172
4	C	-0.177
5	C	-0.177
6	C	-0.172
7	C	-0.172
8	C	-0.177
9	C	0.033
10	C	0.033
11	H	0.168
12	H	0.165
13	H	0.165
14	H	0.168
15	H	0.168
16	H	0.165
17	H	0.165
18	H	0.168

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	-63.095	0.000	0.000
y	0.000	-50.028	0.000
z	0.000	0.000	-50.322

Traceless
	x	y	z
x	-12.920	0.000	0.000
y	0.000	6.681	0.000
z	0.000	0.000	6.239

Polar
3z²-r²	12.478
x²-y²	-13.067
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	4.370	0.000	0.000
y	0.000	21.877	0.000
z	0.000	0.000	15.979

<r²> (average value of r²) Å²

<r²>	361.309
(<r²>)^1/2	19.008

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)