CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-385.877478
Energy at 298.15K	-385.885965
HF Energy	-385.877478
Nuclear repulsion energy	460.216865

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3225	3083	0.00
2	A_g	3198	3057	0.00
3	A_g	1651	1579	0.00
4	A_g	1503	1437	0.00
5	A_g	1426	1363	0.00
6	A_g	1200	1147	0.00
7	A_g	1058	1011	0.00
8	A_g	786	751	0.00
9	A_g	524	501	0.00
10	A_u	1013	968	0.00
11	A_u	851	814	0.00
12	A_u	647	618	0.00
13	A_u	183	175	0.00
14	B_1g	977	934	0.00
15	B_1g	727	695	0.00
16	B_1g	397	379	0.00
17	B_1u	3212	3070	50.38
18	B_1u	3193	3052	6.55
19	B_1u	1674	1600	3.78
20	B_1u	1431	1368	5.60
21	B_1u	1295	1238	6.20
22	B_1u	1165	1114	4.92
23	B_1u	813	778	0.35
24	B_1u	365	349	1.40
25	B_2g	1018	973	0.00
26	B_2g	909	869	0.00
27	B_2g	796	761	0.00
28	B_2g	484	463	0.00
29	B_2u	3224	3083	37.46
30	B_2u	3196	3056	0.69
31	B_2u	1571	1502	9.26
32	B_2u	1398	1337	1.25
33	B_2u	1244	1189	0.73
34	B_2u	1162	1111	1.66
35	B_2u	1045	999	7.55
36	B_2u	638	610	3.71
37	B_3g	3211	3070	0.00
38	B_3g	3192	3052	0.00
39	B_3g	1712	1637	0.00
40	B_3g	1511	1445	0.00
41	B_3g	1275	1219	0.00
42	B_3g	1185	1132	0.00
43	B_3g	959	917	0.00
44	B_3g	521	498	0.00
45	B_3u	994	951	2.90
46	B_3u	805	770	112.68
47	B_3u	485	464	24.18
48	B_3u	172	164	2.66

Unscaled Zero Point Vibrational Energy (zpe) 32609.2 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 31174.4 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/cc-pVTZ

A	B	C
0.10540	0.04157	0.02981

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.236	1.392
C2	2.414	0.704
C3	2.414	-0.704
C4	1.236	-1.392
C5	-1.236	-1.392
C6	-2.414	-0.704
C7	-2.414	0.704
C8	-1.236	1.392
C9	0.000	0.709
C10	0.000	-0.709
H11	1.235	2.475
H12	3.354	1.239
H13	3.354	-1.239
H14	1.235	-2.475
H15	-1.235	-2.475
H16	-3.354	-1.239
H17	-3.354	1.239
H18	-1.235	2.475

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3644	2.4044	2.7844	3.7239	4.2097	3.7151	2.4728	1.4125	2.4382	1.0824	2.1233	3.3773	3.8668	4.5894	5.2910	4.5931	2.6985
C2	1.3644		1.4078	2.4044	4.2097	5.0299	4.8288	3.7151	2.4144	2.7975	2.1273	1.0812	2.1579	3.3901	4.8399	6.0868	5.7933	4.0568
C3	2.4044	1.4078		1.3644	3.7151	4.8288	5.0299	4.2097	2.7975	2.4144	3.3901	2.1579	1.0812	2.1273	4.0568	5.7933	6.0868	4.8399
C4	2.7844	2.4044	1.3644		2.4728	3.7151	4.2097	3.7239	2.4382	1.4125	3.8668	3.3773	2.1233	1.0824	2.6985	4.5931	5.2910	4.5894
C5	3.7239	4.2097	3.7151	2.4728		1.3644	2.4044	2.7844	2.4382	1.4125	4.5894	5.2910	4.5931	2.6985	1.0824	2.1233	3.3773	3.8668
C6	4.2097	5.0299	4.8288	3.7151	1.3644		1.4078	2.4044	2.7975	2.4144	4.8399	6.0868	5.7933	4.0568	2.1273	1.0812	2.1579	3.3901
C7	3.7151	4.8288	5.0299	4.2097	2.4044	1.4078		1.3644	2.4144	2.7975	4.0568	5.7933	6.0868	4.8399	3.3901	2.1579	1.0812	2.1273
C8	2.4728	3.7151	4.2097	3.7239	2.7844	2.4044	1.3644		1.4125	2.4382	2.6985	4.5931	5.2910	4.5894	3.8668	3.3773	2.1233	1.0824
C9	1.4125	2.4144	2.7975	2.4382	2.4382	2.7975	2.4144	1.4125		1.4184	2.1548	3.3956	3.8787	3.4152	3.4152	3.8787	3.3956	2.1548
C10	2.4382	2.7975	2.4144	1.4125	1.4125	2.4144	2.7975	2.4382	1.4184		3.4152	3.8787	3.3956	2.1548	2.1548	3.3956	3.8787	3.4152
H11	1.0824	2.1273	3.3901	3.8668	4.5894	4.8399	4.0568	2.6985	2.1548	3.4152		2.4527	4.2752	4.9492	5.5318	5.9037	4.7531	2.4710
H12	2.1233	1.0812	2.1579	3.3773	5.2910	6.0868	5.7933	4.5931	3.3956	3.8787	2.4527		2.4774	4.2752	5.9037	7.1510	6.7082	4.7531
H13	3.3773	2.1579	1.0812	2.1233	4.5931	5.7933	6.0868	5.2910	3.8787	3.3956	4.2752	2.4774		2.4527	4.7531	6.7082	7.1510	5.9037
H14	3.8668	3.3901	2.1273	1.0824	2.6985	4.0568	4.8399	4.5894	3.4152	2.1548	4.9492	4.2752	2.4527		2.4710	4.7531	5.9037	5.5318
H15	4.5894	4.8399	4.0568	2.6985	1.0824	2.1273	3.3901	3.8668	3.4152	2.1548	5.5318	5.9037	4.7531	2.4710		2.4527	4.2752	4.9492
H16	5.2910	6.0868	5.7933	4.5931	2.1233	1.0812	2.1579	3.3773	3.8787	3.3956	5.9037	7.1510	6.7082	4.7531	2.4527		2.4774	4.2752
H17	4.5931	5.7933	6.0868	5.2910	3.3773	2.1579	1.0812	2.1233	3.3956	3.8787	4.7531	6.7082	7.1510	5.9037	4.2752	2.4774		2.4527
H18	2.6985	4.0568	4.8399	4.5894	3.8668	3.3901	2.1273	1.0824	2.1548	3.4152	2.4710	4.7531	5.9037	5.5318	4.9492	4.2752	2.4527

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.297	C1	C2	H12	120.056
C1	C9	C8	122.168	C1	C9	C10	118.916
C2	C1	C9	120.787	C2	C1	H11	120.344
C2	C3	C4	120.297	C2	C3	H13	119.646
C3	C2	H12	119.646	C3	C4	C10	120.787
C3	C4	H14	120.344	C4	C3	H13	120.056
C4	C10	C5	122.168	C4	C10	C9	118.916
C5	C6	C7	120.297	C5	C6	H16	120.056
C5	C10	C9	118.916	C6	C5	C10	120.787
C6	C5	H15	120.344	C6	C7	C8	120.297
C6	C7	H17	119.646	C7	C6	H16	119.646
C7	C8	C9	120.787	C7	C8	H18	120.344
C8	C7	H17	120.056	C8	C9	C10	118.916
C9	C1	H11	118.869	C9	C8	H18	118.869
C10	C4	H14	118.869	C10	C5	H15	118.869

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.123
2	C	-0.132
3	C	-0.132
4	C	-0.123
5	C	-0.123
6	C	-0.132
7	C	-0.132
8	C	-0.123
9	C	0.069
10	C	0.069
11	H	0.108
12	H	0.113
13	H	0.113
14	H	0.108
15	H	0.108
16	H	0.113
17	H	0.113
18	H	0.108

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	-63.319	0.000	0.000
y	0.000	-50.851	0.000
z	0.000	0.000	-51.159

Traceless
	x	y	z
x	-12.314	0.000	0.000
y	0.000	6.388	0.000
z	0.000	0.000	5.927

Polar
3z²-r²	11.853
x²-y²	-12.468
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	7.600	0.000	0.000
y	0.000	23.623	0.000
z	0.000	0.000	17.302

<r²> (average value of r²) Å²

<r²>	357.734
(<r²>)^1/2	18.914

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)