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(2df,p)

	hartrees
Energy at 0K	-385.781423
Energy at 298.15K	-385.789860
HF Energy	-385.781423
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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3232	3232	0.00
2	A_g	3204	3204	0.00
3	A_g	1647	1647	0.00
4	A_g	1500	1500	0.00
5	A_g	1432	1432	0.00
6	A_g	1197	1197	0.00
7	A_g	1057	1057	0.00
8	A_g	784	784	0.00
9	A_g	522	522	0.00
10	A_u	996	996	0.00
11	A_u	859	859	0.00
12	A_u	643	643	0.00
13	A_u	187	187	0.00
14	B_1g	958	958	0.00
15	B_1g	736	736	0.00
16	B_1g	395	395	0.00
17	B_1u	3219	3219	53.53
18	B_1u	3199	3199	7.63
19	B_1u	1673	1673	5.29
20	B_1u	1423	1423	5.10
21	B_1u	1291	1291	8.22
22	B_1u	1159	1159	3.62
23	B_1u	807	807	0.45
24	B_1u	364	364	1.14
25	B_2g	1002	1002	0.00
26	B_2g	913	913	0.00
27	B_2g	800	800	0.00
28	B_2g	483	483	0.00
29	B_2u	3232	3232	41.13
30	B_2u	3202	3202	0.62
31	B_2u	1566	1566	9.15
32	B_2u	1398	1398	1.67
33	B_2u	1241	1241	0.94
34	B_2u	1167	1167	1.73
35	B_2u	1043	1043	4.95
36	B_2u	632	632	3.92
37	B_3g	3218	3218	0.00
38	B_3g	3199	3199	0.00
39	B_3g	1709	1709	0.00
40	B_3g	1505	1505	0.00
41	B_3g	1268	1268	0.00
42	B_3g	1184	1184	0.00
43	B_3g	949	949	0.00
44	B_3g	518	518	0.00
45	B_3u	972	972	1.86
46	B_3u	812	812	90.84
47	B_3u	490	490	15.81
48	B_3u	173	173	1.79

Unscaled Zero Point Vibrational Energy (zpe) 32578.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32578.5 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(2df,p)

A	B	C
0.10494	0.04140	0.02969

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

Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.396
C2	2.421	0.707
C3	2.421	-0.707
C4	1.241	-1.396
C5	-1.241	-1.396
C6	-2.421	-0.707
C7	-2.421	0.707
C8	-1.241	1.396
C9	0.000	0.710
C10	0.000	-0.710
H11	1.236	2.482
H12	3.365	1.241
H13	3.365	-1.241
H14	1.236	-2.482
H15	-1.236	-2.482
H16	-3.365	-1.241
H17	-3.365	1.241
H18	-1.236	2.482

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3672	2.4115	2.7917	3.7350	4.2228	3.7264	2.4812	1.4174	2.4443	1.0859	2.1302	3.3865	3.8776	4.6008	5.3074	4.6085	2.7039
C2	1.3672		1.4135	2.4115	4.2228	5.0451	4.8430	3.7264	2.4215	2.8056	2.1346	1.0846	2.1646	3.4019	4.8519	6.1058	5.8114	4.0651
C3	2.4115	1.4135		1.3672	3.7264	4.8430	5.0451	4.2228	2.8056	2.4215	3.4019	2.1646	1.0846	2.1346	4.0651	5.8114	6.1058	4.8519
C4	2.7917	2.4115	1.3672		2.4812	3.7264	4.2228	3.7350	2.4443	1.4174	3.8776	3.3865	2.1302	1.0859	2.7039	4.6085	5.3074	4.6008
C5	3.7350	4.2228	3.7264	2.4812		1.3672	2.4115	2.7917	2.4443	1.4174	4.6008	5.3074	4.6085	2.7039	1.0859	2.1302	3.3865	3.8776
C6	4.2228	5.0451	4.8430	3.7264	1.3672		1.4135	2.4115	2.8056	2.4215	4.8519	6.1058	5.8114	4.0651	2.1346	1.0846	2.1646	3.4019
C7	3.7264	4.8430	5.0451	4.2228	2.4115	1.4135		1.3672	2.4215	2.8056	4.0651	5.8114	6.1058	4.8519	3.4019	2.1646	1.0846	2.1346
C8	2.4812	3.7264	4.2228	3.7350	2.7917	2.4115	1.3672		1.4174	2.4443	2.7039	4.6085	5.3074	4.6008	3.8776	3.3865	2.1302	1.0859
C9	1.4174	2.4215	2.8056	2.4443	2.4443	2.8056	2.4215	1.4174		1.4205	2.1599	3.4069	3.8901	3.4228	3.4228	3.8901	3.4069	2.1599
C10	2.4443	2.8056	2.4215	1.4174	1.4174	2.4215	2.8056	2.4443	1.4205		3.4228	3.8901	3.4069	2.1599	2.1599	3.4069	3.8901	3.4228
H11	1.0859	2.1346	3.4019	3.8776	4.6008	4.8519	4.0651	2.7039	2.1599	3.4228		2.4645	4.2890	4.9635	5.5447	5.9185	4.7652	2.4713
H12	2.1302	1.0846	2.1646	3.3865	5.3074	6.1058	5.8114	4.6085	3.4069	3.8901	2.4645		2.4825	4.2890	5.9185	7.1737	6.7305	4.7652
H13	3.3865	2.1646	1.0846	2.1302	4.6085	5.8114	6.1058	5.3074	3.8901	3.4069	4.2890	2.4825		2.4645	4.7652	6.7305	7.1737	5.9185
H14	3.8776	3.4019	2.1346	1.0859	2.7039	4.0651	4.8519	4.6008	3.4228	2.1599	4.9635	4.2890	2.4645		2.4713	4.7652	5.9185	5.5447
H15	4.6008	4.8519	4.0651	2.7039	1.0859	2.1346	3.4019	3.8776	3.4228	2.1599	5.5447	5.9185	4.7652	2.4713		2.4645	4.2890	4.9635
H16	5.3074	6.1058	5.8114	4.6085	2.1302	1.0846	2.1646	3.3865	3.8901	3.4069	5.9185	7.1737	6.7305	4.7652	2.4645		2.4825	4.2890
H17	4.6085	5.8114	6.1058	5.3074	3.3865	2.1646	1.0846	2.1302	3.4069	3.8901	4.7652	6.7305	7.1737	5.9185	4.2890	2.4825		2.4645
H18	2.7039	4.0651	4.8519	4.6008	3.8776	3.4019	2.1346	1.0859	2.1599	3.4228	2.4713	4.7652	5.9185	5.5447	4.9635	4.2890	2.4645

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.265	C1	C2	H12	120.211
C1	C9	C8	122.149	C1	C9	C10	118.925
C2	C1	C9	120.810	C2	C1	H11	120.526
C2	C3	C4	120.265	C2	C3	H13	119.524
C3	C2	H12	119.524	C3	C4	C10	120.810
C3	C4	H14	120.526	C4	C3	H13	120.211
C4	C10	C5	122.149	C4	C10	C9	118.925
C5	C6	C7	120.265	C5	C6	H16	120.211
C5	C10	C9	118.925	C6	C5	C10	120.810
C6	C5	H15	120.526	C6	C7	C8	120.265
C6	C7	H17	119.524	C7	C6	H16	119.524
C7	C8	C9	120.810	C7	C8	H18	120.526
C8	C7	H17	120.211	C8	C9	C10	118.925
C9	C1	H11	118.664	C9	C8	H18	118.664
C10	C4	H14	118.664	C10	C5	H15	118.664

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.210
2	C	-0.151
3	C	-0.151
4	C	-0.210
5	C	-0.210
6	C	-0.151
7	C	-0.151
8	C	-0.210
9	C	0.212
10	C	0.212
11	H	0.125
12	H	0.130
13	H	0.130
14	H	0.125
15	H	0.125
16	H	0.130
17	H	0.130
18	H	0.125

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	-61.832	0.000	0.000
y	0.000	-50.078	0.000
z	0.000	0.000	-50.452

Traceless
	x	y	z
x	-11.567	0.000	0.000
y	0.000	6.064	0.000
z	0.000	0.000	5.503

Polar
3z²-r²	11.005
x²-y²	-11.754
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	5.989	0.000	0.000
y	0.000	22.575	0.000
z	0.000	0.000	16.499

<r²> (average value of r²) Å²

<r²>	358.478
(<r²>)^1/2	18.934

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: wB97X-D/6-31G(2df,p)

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(2df,p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)