CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G

	hartrees
Energy at 0K	-385.227593
Energy at 298.15K	-385.235948
HF Energy	-384.932000
Nuclear repulsion energy	455.354829

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3231	3231	0.00
2	A_g	3197	3197	0.00
3	A_g	1627	1627	0.00
4	A_g	1522	1522	0.00
5	A_g	1434	1434	0.00
6	A_g	1225	1225	0.00
7	A_g	1060	1060	0.00
8	A_g	780	780	0.00
9	A_g	530	530	0.00
10	A_u	958	958	0.00
11	A_u	849	849	0.00
12	A_u	612	612	0.00
13	A_u	189	189	0.00
14	B_1g	941	941	0.00
15	B_1g	733	733	0.00
16	B_1g	392	392	0.00
17	B_1u	3214	3214	67.29
18	B_1u	3192	3192	14.12
19	B_1u	1653	1653	5.98
20	B_1u	1455	1455	3.60
21	B_1u	1323	1323	8.45
22	B_1u	1177	1177	3.02
23	B_1u	826	826	0.15
24	B_1u	372	372	1.17
25	B_2g	969	969	0.00
26	B_2g	868	868	0.00
27	B_2g	673	673	0.00
28	B_2g	472	472	0.00
29	B_2u	3230	3230	66.26
30	B_2u	3194	3194	0.60
31	B_2u	1570	1570	8.92
32	B_2u	1423	1423	1.37
33	B_2u	1262	1262	1.58
34	B_2u	1221	1221	1.40
35	B_2u	1048	1048	4.09
36	B_2u	652	652	3.23
37	B_3g	3213	3213	0.00
38	B_3g	3191	3191	0.00
39	B_3g	1690	1690	0.00
40	B_3g	1519	1519	0.00
41	B_3g	1305	1305	0.00
42	B_3g	1203	1203	0.00
43	B_3g	973	973	0.00
44	B_3g	530	530	0.00
45	B_3u	951	951	1.78
46	B_3u	800	800	132.27
47	B_3u	482	482	15.08
48	B_3u	174	174	2.09

Unscaled Zero Point Vibrational Energy (zpe) 32550.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 32550.5 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/6-31G

A	B	C
0.10310	0.04069	0.02917

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

Geometric Data calculated at B2PLYP/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.250	1.410
C2	2.444	0.712
C3	2.444	-0.712
C4	1.250	-1.410
C5	-1.250	-1.410
C6	-2.444	-0.712
C7	-2.444	0.712
C8	-1.250	1.410
C9	0.000	0.719
C10	0.000	-0.719
H11	1.247	2.497
H12	3.389	1.247
H13	3.389	-1.247
H14	1.247	-2.497
H15	-1.247	-2.497
H16	-3.389	-1.247
H17	-3.389	1.247
H18	-1.247	2.497

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3835	2.4347	2.8193	3.7677	4.2599	3.7594	2.4994	1.4278	2.4685	1.0871	2.1453	3.4108	3.9064	4.6362	5.3454	4.6414	2.7232
C2	1.3835		1.4236	2.4347	4.2599	5.0917	4.8886	3.7594	2.4443	2.8324	2.1493	1.0856	2.1746	3.4246	4.8910	6.1532	5.8576	4.1003
C3	2.4347	1.4236		1.3835	3.7594	4.8886	5.0917	4.2599	2.8324	2.4443	3.4246	2.1746	1.0856	2.1493	4.1003	5.8576	6.1532	4.8910
C4	2.8193	2.4347	1.3835		2.4994	3.7594	4.2599	3.7677	2.4685	1.4278	3.9064	3.4108	2.1453	1.0871	2.7232	4.6414	5.3454	4.6362
C5	3.7677	4.2599	3.7594	2.4994		1.3835	2.4347	2.8193	2.4685	1.4278	4.6362	5.3454	4.6414	2.7232	1.0871	2.1453	3.4108	3.9064
C6	4.2599	5.0917	4.8886	3.7594	1.3835		1.4236	2.4347	2.8324	2.4443	4.8910	6.1532	5.8576	4.1003	2.1493	1.0856	2.1746	3.4246
C7	3.7594	4.8886	5.0917	4.2599	2.4347	1.4236		1.3835	2.4443	2.8324	4.1003	5.8576	6.1532	4.8910	3.4246	2.1746	1.0856	2.1493
C8	2.4994	3.7594	4.2599	3.7677	2.8193	2.4347	1.3835		1.4278	2.4685	2.7232	4.6414	5.3454	4.6362	3.9064	3.4108	2.1453	1.0871
C9	1.4278	2.4443	2.8324	2.4685	2.4685	2.8324	2.4443	1.4278		1.4383	2.1715	3.4297	3.9178	3.4492	3.4492	3.9178	3.4297	2.1715
C10	2.4685	2.8324	2.4443	1.4278	1.4278	2.4443	2.8324	2.4685	1.4383		3.4492	3.9178	3.4297	2.1715	2.1715	3.4297	3.9178	3.4492
H11	1.0871	2.1493	3.4246	3.9064	4.6362	4.8910	4.1003	2.7232	2.1715	3.4492		2.4797	4.3130	4.9935	5.5818	5.9588	4.8015	2.4942
H12	2.1453	1.0856	2.1746	3.4108	5.3454	6.1532	5.8576	4.6414	3.4297	3.9178	2.4797		2.4939	4.3130	5.9588	7.2219	6.7776	4.8015
H13	3.4108	2.1746	1.0856	2.1453	4.6414	5.8576	6.1532	5.3454	3.9178	3.4297	4.3130	2.4939		2.4797	4.8015	6.7776	7.2219	5.9588
H14	3.9064	3.4246	2.1493	1.0871	2.7232	4.1003	4.8910	4.6362	3.4492	2.1715	4.9935	4.3130	2.4797		2.4942	4.8015	5.9588	5.5818
H15	4.6362	4.8910	4.1003	2.7232	1.0871	2.1493	3.4246	3.9064	3.4492	2.1715	5.5818	5.9588	4.8015	2.4942		2.4797	4.3130	4.9935
H16	5.3454	6.1532	5.8576	4.6414	2.1453	1.0856	2.1746	3.4108	3.9178	3.4297	5.9588	7.2219	6.7776	4.8015	2.4797		2.4939	4.3130
H17	4.6414	5.8576	6.1532	5.3454	3.4108	2.1746	1.0856	2.1453	3.4297	3.9178	4.8015	6.7776	7.2219	5.9588	4.3130	2.4939		2.4797
H18	2.7232	4.1003	4.8910	4.6362	3.9064	3.4246	2.1493	1.0871	2.1715	3.4492	2.4942	4.8015	5.9588	5.5818	4.9935	4.3130	2.4797

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.292	C1	C2	H12	120.173
C1	C9	C8	122.155	C1	C9	C10	118.922
C2	C1	C9	120.786	C2	C1	H11	120.428
C2	C3	C4	120.292	C2	C3	H13	119.535
C3	C2	H12	119.535	C3	C4	C10	120.786
C3	C4	H14	120.428	C4	C3	H13	120.173
C4	C10	C5	122.155	C4	C10	C9	118.922
C5	C6	C7	120.292	C5	C6	H16	120.173
C5	C10	C9	118.922	C6	C5	C10	120.786
C6	C5	H15	120.428	C6	C7	C8	120.292
C6	C7	H17	119.535	C7	C6	H16	119.535
C7	C8	C9	120.786	C7	C8	H18	120.428
C8	C7	H17	120.173	C8	C9	C10	118.922
C9	C1	H11	118.786	C9	C8	H18	118.786
C10	C4	H14	118.786	C10	C5	H15	118.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.152
2	C	-0.145
3	C	-0.145
4	C	-0.152
5	C	-0.152
6	C	-0.145
7	C	-0.145
8	C	-0.152
9	C	0.027
10	C	0.027
11	H	0.144
12	H	0.140
13	H	0.140
14	H	0.144
15	H	0.144
16	H	0.140
17	H	0.140
18	H	0.144

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	-63.440	0.000	0.000
y	0.000	-51.584	0.000
z	0.000	0.000	-51.860

Traceless
	x	y	z
x	-11.718	0.000	0.000
y	0.000	6.067	0.000
z	0.000	0.000	5.652

Polar
3z²-r²	11.303
x²-y²	-11.857
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	4.322	0.000	0.000
y	0.000	22.221	0.000
z	0.000	0.000	16.093

<r²> (average value of r²) Å²

<r²>	364.988
(<r²>)^1/2	19.105

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP/6-31G

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/6-31G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)