CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311+G(3df,2p)

	hartrees
Energy at 0K	-386.016544
Energy at 298.15K	-386.024954
HF Energy	-386.016544
Nuclear repulsion energy	458.949626

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 B3LYP/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3185	3080	0.00
2	A_g	3161	3056	0.00
3	A_g	1610	1557	0.00
4	A_g	1493	1444	0.00
5	A_g	1395	1349	0.00
6	A_g	1187	1148	0.00
7	A_g	1046	1012	0.00
8	A_g	774	748	0.00
9	A_g	520	502	0.00
10	A_u	1003	970	0.00
11	A_u	857	828	0.00
12	A_u	620	599	0.00
13	A_u	185	179	0.00
14	B_1g	973	941	0.00
15	B_1g	734	710	0.00
16	B_1g	397	384	0.00
17	B_1u	3173	3068	50.16
18	B_1u	3154	3050	4.87
19	B_1u	1637	1583	2.76
20	B_1u	1419	1372	3.72
21	B_1u	1286	1243	6.94
22	B_1u	1145	1107	3.80
23	B_1u	797	771	0.25
24	B_1u	365	353	1.52
25	B_2g	1009	976	0.00
26	B_2g	900	870	0.00
27	B_2g	767	742	0.00
28	B_2g	473	457	0.00
29	B_2u	3184	3079	36.86
30	B_2u	3157	3053	0.80
31	B_2u	1547	1496	7.94
32	B_2u	1390	1344	0.47
33	B_2u	1233	1192	0.51
34	B_2u	1170	1132	0.73
35	B_2u	1036	1001	8.47
36	B_2u	635	614	3.18
37	B_3g	3172	3067	0.00
38	B_3g	3152	3048	0.00
39	B_3g	1665	1611	0.00
40	B_3g	1491	1442	0.00
41	B_3g	1265	1224	0.00
42	B_3g	1173	1134	0.00
43	B_3g	926	895	0.00
44	B_3g	517	500	0.00
45	B_3u	994	961	4.10
46	B_3u	805	778	113.00
47	B_3u	490	474	21.52
48	B_3u	174	168	2.52

Unscaled Zero Point Vibrational Energy (zpe) 32219.1 cm^-1
Scaled (by 0.967) Zero Point Vibrational Energy (zpe) 31155.8 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 B3LYP/6-311+G(3df,2p)

A	B	C
0.10479	0.04134	0.02964

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

Geometric Data calculated at B3LYP/6-311+G(3df,2p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.397
C2	2.424	0.706
C3	2.424	-0.706
C4	1.241	-1.397
C5	-1.241	-1.397
C6	-2.424	-0.706
C7	-2.424	0.706
C8	-1.241	1.397
C9	0.000	0.714
C10	0.000	-0.714
H11	1.239	2.480
H12	3.365	1.240
H13	3.365	-1.240
H14	1.239	-2.480
H15	-1.239	-2.480
H16	-3.365	-1.240
H17	-3.365	1.240
H18	-1.239	2.480

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3706	2.4133	2.7944	3.7371	4.2254	3.7295	2.4813	1.4163	2.4488	1.0831	2.1303	3.3866	3.8775	4.6026	5.3075	4.6085	2.7059
C2	1.3706		1.4118	2.4133	4.2254	5.0497	4.8483	3.7295	2.4242	2.8094	2.1338	1.0821	2.1616	3.3995	4.8550	6.1077	5.8139	4.0703
C3	2.4133	1.4118		1.3706	3.7295	4.8483	5.0497	4.2254	2.8094	2.4242	3.3995	2.1616	1.0821	2.1338	4.0703	5.8139	6.1077	4.8550
C4	2.7944	2.4133	1.3706		2.4813	3.7295	4.2254	3.7371	2.4488	1.4163	3.8775	3.3866	2.1303	1.0831	2.7059	4.6085	5.3075	4.6026
C5	3.7371	4.2254	3.7295	2.4813		1.3706	2.4133	2.7944	2.4488	1.4163	4.6026	5.3075	4.6085	2.7059	1.0831	2.1303	3.3866	3.8775
C6	4.2254	5.0497	4.8483	3.7295	1.3706		1.4118	2.4133	2.8094	2.4242	4.8550	6.1077	5.8139	4.0703	2.1338	1.0821	2.1616	3.3995
C7	3.7295	4.8483	5.0497	4.2254	2.4133	1.4118		1.3706	2.4242	2.8094	4.0703	5.8139	6.1077	4.8550	3.3995	2.1616	1.0821	2.1338
C8	2.4813	3.7295	4.2254	3.7371	2.7944	2.4133	1.3706		1.4163	2.4488	2.7059	4.6085	5.3075	4.6026	3.8775	3.3866	2.1303	1.0831
C9	1.4163	2.4242	2.8094	2.4488	2.4488	2.8094	2.4242	1.4163		1.4281	2.1575	3.4061	3.8915	3.4263	3.4263	3.8915	3.4061	2.1575
C10	2.4488	2.8094	2.4242	1.4163	1.4163	2.4242	2.8094	2.4488	1.4281		3.4263	3.8915	3.4061	2.1575	2.1575	3.4061	3.8915	3.4263
H11	1.0831	2.1338	3.3995	3.8775	4.6026	4.8550	4.0703	2.7059	2.1575	3.4263		2.4614	4.2852	4.9607	5.5451	5.9195	4.7683	2.4780
H12	2.1303	1.0821	2.1616	3.3866	5.3075	6.1077	5.8139	4.6085	3.4061	3.8915	2.4614		2.4803	4.2852	5.9195	7.1728	6.7304	4.7683
H13	3.3866	2.1616	1.0821	2.1303	4.6085	5.8139	6.1077	5.3075	3.8915	3.4061	4.2852	2.4803		2.4614	4.7683	6.7304	7.1728	5.9195
H14	3.8775	3.3995	2.1338	1.0831	2.7059	4.0703	4.8550	4.6026	3.4263	2.1575	4.9607	4.2852	2.4614		2.4780	4.7683	5.9195	5.5451
H15	4.6026	4.8550	4.0703	2.7059	1.0831	2.1338	3.3995	3.8775	3.4263	2.1575	5.5451	5.9195	4.7683	2.4780		2.4614	4.2852	4.9607
H16	5.3075	6.1077	5.8139	4.6085	2.1303	1.0821	2.1616	3.3866	3.8915	3.4061	5.9195	7.1728	6.7304	4.7683	2.4614		2.4803	4.2852
H17	4.6085	5.8139	6.1077	5.3075	3.3866	2.1616	1.0821	2.1303	3.4061	3.8915	4.7683	6.7304	7.1728	5.9195	4.2852	2.4803		2.4614
H18	2.7059	4.0703	4.8550	4.6026	3.8775	3.3995	2.1338	1.0831	2.1575	3.4263	2.4780	4.7683	5.9195	5.5451	4.9607	4.2852	2.4614

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.290	C1	C2	H12	120.124
C1	C9	C8	122.322	C1	C9	C10	118.839
C2	C1	C9	120.871	C2	C1	H11	120.379
C2	C3	C4	120.290	C2	C3	H13	119.585
C3	C2	H12	119.585	C3	C4	C10	120.871
C3	C4	H14	120.379	C4	C3	H13	120.124
C4	C10	C5	122.322	C4	C10	C9	118.839
C5	C6	C7	120.290	C5	C6	H16	120.124
C5	C10	C9	118.839	C6	C5	C10	120.871
C6	C5	H15	120.379	C6	C7	C8	120.290
C6	C7	H17	119.585	C7	C6	H16	119.585
C7	C8	C9	120.871	C7	C8	H18	120.379
C8	C7	H17	120.124	C8	C9	C10	118.839
C9	C1	H11	118.750	C9	C8	H18	118.750
C10	C4	H14	118.750	C10	C5	H15	118.750

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.090
2	C	-0.319
3	C	-0.319
4	C	-0.090
5	C	-0.090
6	C	-0.319
7	C	-0.319
8	C	-0.090
9	C	0.301
10	C	0.301
11	H	0.127
12	H	0.132
13	H	0.132
14	H	0.127
15	H	0.127
16	H	0.132
17	H	0.132
18	H	0.127

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	-64.189	0.000	0.000
y	0.000	-52.242	0.000
z	0.000	0.000	-52.425

Traceless
	x	y	z
x	-11.856	0.000	0.000
y	0.000	6.065	0.000
z	0.000	0.000	5.791

Polar
3z²-r²	11.581
x²-y²	-11.948
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	9.679	0.000	0.000
y	0.000	25.200	0.000
z	0.000	0.000	18.310

<r²> (average value of r²) Å²

<r²>	360.265
(<r²>)^1/2	18.981

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/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: B3LYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)