CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-385.777419
Energy at 298.15K	-385.785878
HF Energy	-385.777419
Nuclear repulsion energy	458.118872

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3242	3089	0.00
2	A_g	3215	3063	0.00
3	A_g	1659	1580	0.00
4	A_g	1505	1434	0.00
5	A_g	1440	1372	0.00
6	A_g	1201	1144	0.00
7	A_g	1061	1010	0.00
8	A_g	786	749	0.00
9	A_g	523	498	0.00
10	A_u	1008	961	0.00
11	A_u	850	810	0.00
12	A_u	639	608	0.00
13	A_u	184	176	0.00
14	B_1g	971	925	0.00
15	B_1g	727	693	0.00
16	B_1g	395	377	0.00
17	B_1u	3229	3076	55.06
18	B_1u	3210	3058	8.91
19	B_1u	1678	1598	2.60
20	B_1u	1428	1361	4.65
21	B_1u	1296	1234	7.60
22	B_1u	1164	1109	6.32
23	B_1u	811	772	0.30
24	B_1u	366	349	1.58
25	B_2g	1014	966	0.00
26	B_2g	901	859	0.00
27	B_2g	783	746	0.00
28	B_2g	482	459	0.00
29	B_2u	3241	3088	43.35
30	B_2u	3214	3061	0.69
31	B_2u	1576	1502	7.99
32	B_2u	1410	1343	0.91
33	B_2u	1244	1185	0.88
34	B_2u	1171	1115	1.84
35	B_2u	1047	997	9.24
36	B_2u	637	606	3.67
37	B_3g	3229	3076	0.00
38	B_3g	3210	3058	0.00
39	B_3g	1719	1638	0.00
40	B_3g	1511	1439	0.00
41	B_3g	1273	1213	0.00
42	B_3g	1185	1129	0.00
43	B_3g	953	908	0.00
44	B_3g	521	496	0.00
45	B_3u	991	944	3.24
46	B_3u	805	767	137.01
47	B_3u	486	463	27.13
48	B_3u	173	165	3.05

Unscaled Zero Point Vibrational Energy (zpe) 32682.6 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 31133.4 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-pVDZ

A	B	C
0.10445	0.04119	0.02954

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.399
C2	2.428	0.707
C3	2.428	-0.707
C4	1.243	-1.399
C5	-1.243	-1.399
C6	-2.428	-0.707
C7	-2.428	0.707
C8	-1.243	1.399
C9	0.000	0.713
C10	0.000	-0.713
H11	1.242	2.486
H12	3.371	1.245
H13	3.371	-1.245
H14	1.242	-2.486
H15	-1.242	-2.486
H16	-3.371	-1.245
H17	-3.371	1.245
H18	-1.242	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		1.3723	2.4169	2.7982	3.7424	4.2318	3.7349	2.4851	1.4195	2.4503	1.0866	2.1339	3.3938	3.8847	4.6111	5.3171	4.6159	2.7115
C2	1.3723		1.4146	2.4169	4.2318	5.0573	4.8554	3.7349	2.4277	2.8125	2.1376	1.0854	2.1677	3.4061	4.8641	6.1182	5.8234	4.0776
C3	2.4169	1.4146		1.3723	3.7349	4.8554	5.0573	4.2318	2.8125	2.4277	3.4061	2.1677	1.0854	2.1376	4.0776	5.8234	6.1182	4.8641
C4	2.7982	2.4169	1.3723		2.4851	3.7349	4.2318	3.7424	2.4503	1.4195	3.8847	3.3938	2.1339	1.0866	2.7115	4.6159	5.3171	4.6111
C5	3.7424	4.2318	3.7349	2.4851		1.3723	2.4169	2.7982	2.4503	1.4195	4.6111	5.3171	4.6159	2.7115	1.0866	2.1339	3.3938	3.8847
C6	4.2318	5.0573	4.8554	3.7349	1.3723		1.4146	2.4169	2.8125	2.4277	4.8641	6.1182	5.8234	4.0776	2.1376	1.0854	2.1677	3.4061
C7	3.7349	4.8554	5.0573	4.2318	2.4169	1.4146		1.3723	2.4277	2.8125	4.0776	5.8234	6.1182	4.8641	3.4061	2.1677	1.0854	2.1376
C8	2.4851	3.7349	4.2318	3.7424	2.7982	2.4169	1.3723		1.4195	2.4503	2.7115	4.6159	5.3171	4.6111	3.8847	3.3938	2.1339	1.0866
C9	1.4195	2.4277	2.8125	2.4503	2.4503	2.8125	2.4277	1.4195		1.4255	2.1645	3.4125	3.8979	3.4310	3.4310	3.8979	3.4125	2.1645
C10	2.4503	2.8125	2.4277	1.4195	1.4195	2.4277	2.8125	2.4503	1.4255		3.4310	3.8979	3.4125	2.1645	2.1645	3.4125	3.8979	3.4310
H11	1.0866	2.1376	3.4061	3.8847	4.6111	4.8641	4.0776	2.7115	2.1645	3.4310		2.4645	4.2950	4.9713	5.5571	5.9321	4.7766	2.4834
H12	2.1339	1.0854	2.1677	3.3938	5.3171	6.1182	5.8234	4.6159	3.4125	3.8979	2.4645		2.4890	4.2950	5.9321	7.1864	6.7416	4.7766
H13	3.3938	2.1677	1.0854	2.1339	4.6159	5.8234	6.1182	5.3171	3.8979	3.4125	4.2950	2.4890		2.4645	4.7766	6.7416	7.1864	5.9321
H14	3.8847	3.4061	2.1376	1.0866	2.7115	4.0776	4.8641	4.6111	3.4310	2.1645	4.9713	4.2950	2.4645		2.4834	4.7766	5.9321	5.5571
H15	4.6111	4.8641	4.0776	2.7115	1.0866	2.1376	3.4061	3.8847	3.4310	2.1645	5.5571	5.9321	4.7766	2.4834		2.4645	4.2950	4.9713
H16	5.3171	6.1182	5.8234	4.6159	2.1339	1.0854	2.1677	3.3938	3.8979	3.4125	5.9321	7.1864	6.7416	4.7766	2.4645		2.4890	4.2950
H17	4.6159	5.8234	6.1182	5.3171	3.3938	2.1677	1.0854	2.1339	3.4125	3.8979	4.7766	6.7416	7.1864	5.9321	4.2950	2.4890		2.4645
H18	2.7115	4.0776	4.8641	4.6111	3.8847	3.4061	2.1376	1.0866	2.1645	3.4310	2.4834	4.7766	5.9321	5.5571	4.9713	4.2950	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	120.271	C1	C2	H12	120.062
C1	C9	C8	122.171	C1	C9	C10	118.914
C2	C1	C9	120.814	C2	C1	H11	120.316
C2	C3	C4	120.271	C2	C3	H13	119.667
C3	C2	H12	119.667	C3	C4	C10	120.814
C3	C4	H14	120.316	C4	C3	H13	120.062
C4	C10	C5	122.171	C4	C10	C9	118.914
C5	C6	C7	120.271	C5	C6	H16	120.062
C5	C10	C9	118.914	C6	C5	C10	120.814
C6	C5	H15	120.316	C6	C7	C8	120.271
C6	C7	H17	119.667	C7	C6	H16	119.667
C7	C8	C9	120.814	C7	C8	H18	120.316
C8	C7	H17	120.062	C8	C9	C10	118.914
C9	C1	H11	118.870	C9	C8	H18	118.870
C10	C4	H14	118.870	C10	C5	H15	118.870

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.029
2	C	-0.206
3	C	-0.206
4	C	0.029
5	C	0.029
6	C	-0.206
7	C	-0.206
8	C	0.029
9	C	-0.261
10	C	-0.261
11	H	0.153
12	H	0.154
13	H	0.154
14	H	0.153
15	H	0.153
16	H	0.154
17	H	0.154
18	H	0.153

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	-64.431	0.000	0.000
y	0.000	-50.976	0.000
z	0.000	0.000	-51.175

Traceless
	x	y	z
x	-13.355	0.000	0.000
y	0.000	6.827	0.000
z	0.000	0.000	6.529

Polar
3z²-r²	13.058
x²-y²	-13.455
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	5.581	0.000	0.000
y	0.000	23.076	0.000
z	0.000	0.000	16.877

<r²> (average value of r²) Å²

<r²>	360.960
(<r²>)^1/2	18.999

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: wB97X-D/cc-pVDZ

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-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)