CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-311G*

	hartrees
Energy at 0K	-385.546026
Energy at 298.15K	-385.554180
HF Energy	-385.104612
Nuclear repulsion energy	457.572821

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 B2PLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3213	3213	0.00
2	A_g	3187	3187	0.00
3	A_g	1623	1623	0.00
4	A_g	1503	1503	0.00
5	A_g	1418	1418	0.00
6	A_g	1195	1195	0.00
7	A_g	1052	1052	0.00
8	A_g	775	775	0.00
9	A_g	520	520	0.00
10	A_u	919	919	0.00
11	A_u	825	825	0.00
12	A_u	585	585	0.00
13	A_u	184	184	0.00
14	B_1g	911	911	0.00
15	B_1g	716	716	0.00
16	B_1g	385	385	0.00
17	B_1u	3200	3200	72.85
18	B_1u	3181	3181	9.89
19	B_1u	1646	1646	5.53
20	B_1u	1428	1428	5.42
21	B_1u	1296	1296	8.10
22	B_1u	1156	1156	4.15
23	B_1u	810	810	0.16
24	B_1u	364	364	1.32
25	B_2g	935	935	0.00
26	B_2g	845	845	0.00
27	B_2g	607	607	0.00
28	B_2g	461	461	0.00
29	B_2u	3212	3212	61.23
30	B_2u	3183	3183	0.96
31	B_2u	1561	1561	9.44
32	B_2u	1413	1413	1.81
33	B_2u	1244	1244	1.55
34	B_2u	1182	1182	0.84
35	B_2u	1040	1040	6.30
36	B_2u	634	634	3.53
37	B_3g	3199	3199	0.00
38	B_3g	3179	3179	0.00
39	B_3g	1683	1683	0.00
40	B_3g	1500	1500	0.00
41	B_3g	1276	1276	0.00
42	B_3g	1178	1178	0.00
43	B_3g	950	950	0.00
44	B_3g	517	517	0.00
45	B_3u	920	920	0.94
46	B_3u	781	781	133.25
47	B_3u	473	473	20.48
48	B_3u	170	170	2.92

Unscaled Zero Point Vibrational Energy (zpe) 32115.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32115.5 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 B2PLYP/6-311G*

A	B	C
0.10414	0.04110	0.02947

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

Geometric Data calculated at B2PLYP/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.402
C2	2.432	0.708
C3	2.432	-0.708
C4	1.244	-1.402
C5	-1.244	-1.402
C6	-2.432	-0.708
C7	-2.432	0.708
C8	-1.244	1.402
C9	0.000	0.715
C10	0.000	-0.715
H11	1.243	2.488
H12	3.374	1.244
H13	3.374	-1.244
H14	1.243	-2.488
H15	-1.243	-2.488
H16	-3.374	-1.244
H17	-3.374	1.244
H18	-1.243	2.488

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3759	2.4214	2.8040	3.7481	4.2377	3.7401	2.4871	1.4205	2.4556	1.0858	2.1367	3.3974	3.8898	4.6165	5.3224	4.6207	2.7130
C2	1.3759		1.4160	2.4214	4.2377	5.0651	4.8631	3.7401	2.4316	2.8176	2.1404	1.0846	2.1678	3.4097	4.8696	6.1254	5.8307	4.0826
C3	2.4214	1.4160		1.3759	3.7401	4.8631	5.0651	4.2377	2.8176	2.4316	3.4097	2.1678	1.0846	2.1404	4.0826	5.8307	6.1254	4.8696
C4	2.8040	2.4214	1.3759		2.4871	3.7401	4.2377	3.7481	2.4556	1.4205	3.8898	3.3974	2.1367	1.0858	2.7130	4.6207	5.3224	4.6165
C5	3.7481	4.2377	3.7401	2.4871		1.3759	2.4214	2.8040	2.4556	1.4205	4.6165	5.3224	4.6207	2.7130	1.0858	2.1367	3.3974	3.8898
C6	4.2377	5.0651	4.8631	3.7401	1.3759		1.4160	2.4214	2.8176	2.4316	4.8696	6.1254	5.8307	4.0826	2.1404	1.0846	2.1678	3.4097
C7	3.7401	4.8631	5.0651	4.2377	2.4214	1.4160		1.3759	2.4316	2.8176	4.0826	5.8307	6.1254	4.8696	3.4097	2.1678	1.0846	2.1404
C8	2.4871	3.7401	4.2377	3.7481	2.8040	2.4214	1.3759		1.4205	2.4556	2.7130	4.6207	5.3224	4.6165	3.8898	3.3974	2.1367	1.0858
C9	1.4205	2.4316	2.8176	2.4556	2.4556	2.8176	2.4316	1.4205		1.4310	2.1646	3.4156	3.9022	3.4359	3.4359	3.9022	3.4156	2.1646
C10	2.4556	2.8176	2.4316	1.4205	1.4205	2.4316	2.8176	2.4556	1.4310		3.4359	3.9022	3.4156	2.1646	2.1646	3.4156	3.9022	3.4359
H11	1.0858	2.1404	3.4097	3.8898	4.6165	4.8696	4.0826	2.7130	2.1646	3.4359		2.4681	4.2978	4.9756	5.5618	5.9367	4.7817	2.4854
H12	2.1367	1.0846	2.1678	3.3974	5.3224	6.1254	5.8307	4.6207	3.4156	3.9022	2.4681		2.4881	4.2978	5.9367	7.1930	6.7489	4.7817
H13	3.3974	2.1678	1.0846	2.1367	4.6207	5.8307	6.1254	5.3224	3.9022	3.4156	4.2978	2.4881		2.4681	4.7817	6.7489	7.1930	5.9367
H14	3.8898	3.4097	2.1404	1.0858	2.7130	4.0826	4.8696	4.6165	3.4359	2.1646	4.9756	4.2978	2.4681		2.4854	4.7817	5.9367	5.5618
H15	4.6165	4.8696	4.0826	2.7130	1.0858	2.1404	3.4097	3.8898	3.4359	2.1646	5.5618	5.9367	4.7817	2.4854		2.4681	4.2978	4.9756
H16	5.3224	6.1254	5.8307	4.6207	2.1367	1.0846	2.1678	3.3974	3.9022	3.4156	5.9367	7.1930	6.7489	4.7817	2.4681		2.4881	4.2978
H17	4.6207	5.8307	6.1254	5.3224	3.3974	2.1678	1.0846	2.1367	3.4156	3.9022	4.7817	6.7489	7.1930	5.9367	4.2978	2.4881		2.4681
H18	2.7130	4.0826	4.8696	4.6165	3.8898	3.4097	2.1404	1.0858	2.1646	3.4359	2.4854	4.7817	5.9367	5.5618	4.9756	4.2978	2.4681

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.293	C1	C2	H12	120.087
C1	C9	C8	122.198	C1	C9	C10	118.901
C2	C1	C9	120.806	C2	C1	H11	120.339
C2	C3	C4	120.293	C2	C3	H13	119.621
C3	C2	H12	119.621	C3	C4	C10	120.806
C3	C4	H14	120.339	C4	C3	H13	120.087
C4	C10	C5	122.198	C4	C10	C9	118.901
C5	C6	C7	120.293	C5	C6	H16	120.087
C5	C10	C9	118.901	C6	C5	C10	120.806
C6	C5	H15	120.339	C6	C7	C8	120.293
C6	C7	H17	119.621	C7	C6	H16	119.621
C7	C8	C9	120.806	C7	C8	H18	120.339
C8	C7	H17	120.087	C8	C9	C10	118.901
C9	C1	H11	118.855	C9	C8	H18	118.855
C10	C4	H14	118.855	C10	C5	H15	118.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.213
2	C	-0.204
3	C	-0.204
4	C	-0.213
5	C	-0.213
6	C	-0.204
7	C	-0.204
8	C	-0.213
9	C	0.037
10	C	0.037
11	H	0.199
12	H	0.199
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.199

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	-64.526	0.000	0.000
y	0.000	-51.125	0.000
z	0.000	0.000	-51.508

Traceless
	x	y	z
x	-13.209	0.000	0.000
y	0.000	6.892	0.000
z	0.000	0.000	6.317

Polar
3z²-r²	12.634
x²-y²	-13.401
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	6.171	0.000	0.000
y	0.000	23.290	0.000
z	0.000	0.000	16.817

<r²> (average value of r²) Å²

<r²>	361.834
(<r²>)^1/2	19.022

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP/6-311G*

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: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)