CCCBDB calculation results Page

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

Energy calculated at HF/6-311+G(3df,2p)

	hartrees
Energy at 0K	-383.469819
Energy at 298.15K	-383.478756
HF Energy	-383.469819
Nuclear repulsion energy	461.504916

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 HF/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3344	3038	0.00
2	A_g	3319	3016	0.00
3	A_g	1759	1598	0.00
4	A_g	1607	1460	0.00
5	A_g	1462	1328	0.00
6	A_g	1273	1157	0.00
7	A_g	1103	1002	0.00
8	A_g	824	749	0.00
9	A_g	547	497	0.00
10	A_u	1108	1007	0.00
11	A_u	937	852	0.00
12	A_u	657	597	0.00
13	A_u	201	182	0.00
14	B_1g	1085	986	0.00
15	B_1g	806	732	0.00
16	B_1g	431	392	0.00
17	B_1u	3332	3028	60.99
18	B_1u	3309	3007	0.78
19	B_1u	1778	1615	3.68
20	B_1u	1525	1386	3.62
21	B_1u	1372	1247	6.43
22	B_1u	1224	1112	2.82
23	B_1u	839	763	1.64
24	B_1u	387	352	1.94
25	B_2g	1116	1014	0.00
26	B_2g	982	893	0.00
27	B_2g	820	745	0.00
28	B_2g	509	462	0.00
29	B_2u	3342	3037	45.48
30	B_2u	3314	3011	2.24
31	B_2u	1661	1509	12.20
32	B_2u	1455	1322	0.40
33	B_2u	1298	1180	0.07
34	B_2u	1173	1066	3.77
35	B_2u	1058	961	3.62
36	B_2u	668	607	5.10
37	B_3g	3329	3025	0.00
38	B_3g	3307	3005	0.00
39	B_3g	1817	1651	0.00
40	B_3g	1603	1456	0.00
41	B_3g	1352	1228	0.00
42	B_3g	1259	1144	0.00
43	B_3g	986	896	0.00
44	B_3g	550	500	0.00
45	B_3u	1105	1004	3.70
46	B_3u	882	801	139.24
47	B_3u	532	484	28.31
48	B_3u	187	170	3.01

Unscaled Zero Point Vibrational Energy (zpe) 34266.0 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 31134.1 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 HF/6-311+G(3df,2p)

A	B	C
0.10598	0.04175	0.02995

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

Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.240	1.389
C2	2.410	0.707
C3	2.410	-0.707
C4	1.240	-1.389
C5	-1.240	-1.389
C6	-2.410	-0.707
C7	-2.410	0.707
C8	-1.240	1.389
C9	0.000	0.702
C10	0.000	-0.702
H11	1.238	2.463
H12	3.344	1.236
H13	3.344	-1.236
H14	1.238	-2.463
H15	-1.238	-2.463
H16	-3.344	-1.236
H17	-3.344	1.236
H18	-1.238	2.463

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3546	2.4005	2.7782	3.7236	4.2086	3.7127	2.4793	1.4171	2.4313	1.0741	2.1096	3.3644	3.8523	4.5802	5.2819	4.5859	2.7002
C2	1.3546		1.4137	2.4005	4.2086	5.0228	4.8198	3.7127	2.4099	2.7917	2.1116	1.0734	2.1557	3.3798	4.8326	6.0728	5.7779	4.0485
C3	2.4005	1.4137		1.3546	3.7127	4.8198	5.0228	4.2086	2.7917	2.4099	3.3798	2.1557	1.0734	2.1116	4.0485	5.7779	6.0728	4.8326
C4	2.7782	2.4005	1.3546		2.4793	3.7127	4.2086	3.7236	2.4313	1.4171	3.8523	3.3644	2.1096	1.0741	2.7002	4.5859	5.2819	4.5802
C5	3.7236	4.2086	3.7127	2.4793		1.3546	2.4005	2.7782	2.4313	1.4171	4.5802	5.2819	4.5859	2.7002	1.0741	2.1096	3.3644	3.8523
C6	4.2086	5.0228	4.8198	3.7127	1.3546		1.4137	2.4005	2.7917	2.4099	4.8326	6.0728	5.7779	4.0485	2.1116	1.0734	2.1557	3.3798
C7	3.7127	4.8198	5.0228	4.2086	2.4005	1.4137		1.3546	2.4099	2.7917	4.0485	5.7779	6.0728	4.8326	3.3798	2.1557	1.0734	2.1116
C8	2.4793	3.7127	4.2086	3.7236	2.7782	2.4005	1.3546		1.4171	2.4313	2.7002	4.5859	5.2819	4.5802	3.8523	3.3644	2.1096	1.0741
C9	1.4171	2.4099	2.7917	2.4313	2.4313	2.7917	2.4099	1.4171		1.4049	2.1523	3.3860	3.8650	3.3990	3.3990	3.8650	3.3860	2.1523
C10	2.4313	2.7917	2.4099	1.4171	1.4171	2.4099	2.7917	2.4313	1.4049		3.3990	3.8650	3.3860	2.1523	2.1523	3.3860	3.8650	3.3990
H11	1.0741	2.1116	3.3798	3.8523	4.5802	4.8326	4.0485	2.7002	2.1523	3.3990		2.4374	4.2567	4.9264	5.5134	5.8885	4.7430	2.4755
H12	2.1096	1.0734	2.1557	3.3644	5.2819	6.0728	5.7779	4.5859	3.3860	3.8650	2.4374		2.4722	4.2567	5.8885	7.1298	6.6874	4.7430
H13	3.3644	2.1557	1.0734	2.1096	4.5859	5.7779	6.0728	5.2819	3.8650	3.3860	4.2567	2.4722		2.4374	4.7430	6.6874	7.1298	5.8885
H14	3.8523	3.3798	2.1116	1.0741	2.7002	4.0485	4.8326	4.5802	3.3990	2.1523	4.9264	4.2567	2.4374		2.4755	4.7430	5.8885	5.5134
H15	4.5802	4.8326	4.0485	2.7002	1.0741	2.1116	3.3798	3.8523	3.3990	2.1523	5.5134	5.8885	4.7430	2.4755		2.4374	4.2567	4.9264
H16	5.2819	6.0728	5.7779	4.5859	2.1096	1.0734	2.1557	3.3644	3.8650	3.3860	5.8885	7.1298	6.6874	4.7430	2.4374		2.4722	4.2567
H17	4.5859	5.7779	6.0728	5.2819	3.3644	2.1557	1.0734	2.1096	3.3860	3.8650	4.7430	6.6874	7.1298	5.8885	4.2567	2.4722		2.4374
H18	2.7002	4.0485	4.8326	4.5802	3.8523	3.3798	2.1116	1.0741	2.1523	3.3990	2.4755	4.7430	5.8885	5.5134	4.9264	4.2567	2.4374

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.243	C1	C2	H12	120.214
C1	C9	C8	122.033	C1	C9	C10	118.984
C2	C1	C9	120.773	C2	C1	H11	120.343
C2	C3	C4	120.243	C2	C3	H13	119.542
C3	C2	H12	119.542	C3	C4	C10	120.773
C3	C4	H14	120.343	C4	C3	H13	120.214
C4	C10	C5	122.033	C4	C10	C9	118.984
C5	C6	C7	120.243	C5	C6	H16	120.214
C5	C10	C9	118.984	C6	C5	C10	120.773
C6	C5	H15	120.343	C6	C7	C8	120.243
C6	C7	H17	119.542	C7	C6	H16	119.542
C7	C8	C9	120.773	C7	C8	H18	120.343
C8	C7	H17	120.214	C8	C9	C10	118.984
C9	C1	H11	118.884	C9	C8	H18	118.884
C10	C4	H14	118.884	C10	C5	H15	118.884

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	-0.228
3	C	-0.228
4	C	0.045
5	C	0.045
6	C	-0.228
7	C	-0.228
8	C	0.045
9	C	-0.095
10	C	-0.095
11	H	0.112
12	H	0.118
13	H	0.118
14	H	0.112
15	H	0.112
16	H	0.118
17	H	0.118
18	H	0.112

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	-65.545	0.000	0.000
y	0.000	-51.660	0.000
z	0.000	0.000	-51.887

Traceless
	x	y	z
x	-13.771	0.000	0.000
y	0.000	7.055	0.000
z	0.000	0.000	6.716

Polar
3z²-r²	13.431
x²-y²	-13.884
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	9.690	0.000	0.000
y	0.000	23.365	0.000
z	0.000	0.000	17.223

<r²> (average value of r²) Å²

<r²>	356.920
(<r²>)^1/2	18.892

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HF/6-311+G(3df,2p)

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: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)