CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.933619
Energy at 298.15K	-385.942098
HF Energy	-385.933619
Nuclear repulsion energy	456.361883

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 B3LYPultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3195	3101	0.00
2	A_g	3170	3076	0.00
3	A_g	1619	1571	0.00
4	A_g	1480	1436	0.00
5	A_g	1412	1370	0.00
6	A_g	1175	1140	0.00
7	A_g	1047	1016	0.00
8	A_g	773	750	0.00
9	A_g	521	505	0.00
10	A_u	997	967	0.00
11	A_u	846	821	0.00
12	A_u	646	627	0.00
13	A_u	188	182	0.00
14	B_1g	958	930	0.00
15	B_1g	725	703	0.00
16	B_1g	402	390	0.00
17	B_1u	3183	3089	51.77
18	B_1u	3165	3072	5.48
19	B_1u	1638	1589	2.23
20	B_1u	1405	1364	4.41
21	B_1u	1280	1242	5.49
22	B_1u	1149	1115	5.43
23	B_1u	802	778	0.23
24	B_1u	372	361	1.56
25	B_2g	1006	976	0.00
26	B_2g	923	895	0.00
27	B_2g	808	784	0.00
28	B_2g	489	474	0.00
29	B_2u	3194	3100	37.62
30	B_2u	3168	3074	1.01
31	B_2u	1544	1498	7.70
32	B_2u	1399	1358	0.43
33	B_2u	1229	1193	0.82
34	B_2u	1162	1128	0.60
35	B_2u	1035	1004	9.09
36	B_2u	633	614	3.09
37	B_3g	3182	3088	0.00
38	B_3g	3164	3071	0.00
39	B_3g	1669	1619	0.00
40	B_3g	1478	1434	0.00
41	B_3g	1256	1219	0.00
42	B_3g	1162	1128	0.00
43	B_3g	940	912	0.00
44	B_3g	513	497	0.00
45	B_3u	981	952	4.39
46	B_3u	797	774	111.21
47	B_3u	495	480	24.78
48	B_3u	178	173	2.54

Unscaled Zero Point Vibrational Energy (zpe) 32274.0 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 31318.7 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 B3LYPultrafine/aug-cc-pVDZ

A	B	C
0.10360	0.04090	0.02932

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.405
C2	2.437	0.710
C3	2.437	-0.710
C4	1.247	-1.405
C5	-1.247	-1.405
C6	-2.437	-0.710
C7	-2.437	0.710
C8	-1.247	1.405
C9	0.000	0.717
C10	0.000	-0.717
H11	1.245	2.496
H12	3.386	1.248
H13	3.386	-1.248
H14	1.245	-2.496
H15	-1.245	-2.496
H16	-3.386	-1.248
H17	-3.386	1.248
H18	-1.245	2.496

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3790	2.4272	2.8104	3.7569	4.2479	3.7490	2.4932	1.4237	2.4616	1.0911	2.1449	3.4083	3.9015	4.6293	5.3384	4.6350	2.7201
C2	1.3790		1.4195	2.4272	4.2479	5.0772	4.8748	3.7490	2.4374	2.8245	2.1479	1.0905	2.1756	3.4206	4.8826	6.1435	5.8479	4.0930
C3	2.4272	1.4195		1.3790	3.7490	4.8748	5.0772	4.2479	2.8245	2.4374	3.4206	2.1756	1.0905	2.1479	4.0930	5.8479	6.1435	4.8826
C4	2.8104	2.4272	1.3790		2.4932	3.7490	4.2479	3.7569	2.4616	1.4237	3.9015	3.4083	2.1449	1.0911	2.7201	4.6350	5.3384	4.6293
C5	3.7569	4.2479	3.7490	2.4932		1.3790	2.4272	2.8104	2.4616	1.4237	4.6293	5.3384	4.6350	2.7201	1.0911	2.1449	3.4083	3.9015
C6	4.2479	5.0772	4.8748	3.7490	1.3790		1.4195	2.4272	2.8245	2.4374	4.8826	6.1435	5.8479	4.0930	2.1479	1.0905	2.1756	3.4206
C7	3.7490	4.8748	5.0772	4.2479	2.4272	1.4195		1.3790	2.4374	2.8245	4.0930	5.8479	6.1435	4.8826	3.4206	2.1756	1.0905	2.1479
C8	2.4932	3.7490	4.2479	3.7569	2.8104	2.4272	1.3790		1.4237	2.4616	2.7201	4.6350	5.3384	4.6293	3.9015	3.4083	2.1449	1.0911
C9	1.4237	2.4374	2.8245	2.4616	2.4616	2.8245	2.4374	1.4237		1.4349	2.1713	3.4271	3.9150	3.4465	3.4465	3.9150	3.4271	2.1713
C10	2.4616	2.8245	2.4374	1.4237	1.4237	2.4374	2.8245	2.4616	1.4349		3.4465	3.9150	3.4271	2.1713	2.1713	3.4271	3.9150	3.4465
H11	1.0911	2.1479	3.4206	3.9015	4.6293	4.8826	4.0930	2.7201	2.1713	3.4465		2.4779	4.3132	4.9927	5.5792	5.9553	4.7960	2.4902
H12	2.1449	1.0905	2.1756	3.4083	5.3384	6.1435	5.8479	4.6350	3.4271	3.9150	2.4779		2.4965	4.3132	5.9553	7.2170	6.7714	4.7960
H13	3.4083	2.1756	1.0905	2.1449	4.6350	5.8479	6.1435	5.3384	3.9150	3.4271	4.3132	2.4965		2.4779	4.7960	6.7714	7.2170	5.9553
H14	3.9015	3.4206	2.1479	1.0911	2.7201	4.0930	4.8826	4.6293	3.4465	2.1713	4.9927	4.3132	2.4779		2.4902	4.7960	5.9553	5.5792
H15	4.6293	4.8826	4.0930	2.7201	1.0911	2.1479	3.4206	3.9015	3.4465	2.1713	5.5792	5.9553	4.7960	2.4902		2.4779	4.3132	4.9927
H16	5.3384	6.1435	5.8479	4.6350	2.1449	1.0905	2.1756	3.4083	3.9150	3.4271	5.9553	7.2170	6.7714	4.7960	2.4779		2.4965	4.3132
H17	4.6350	5.8479	6.1435	5.3384	3.4083	2.1756	1.0905	2.1449	3.4271	3.9150	4.7960	6.7714	7.2170	5.9553	4.3132	2.4965		2.4779
H18	2.7201	4.0930	4.8826	4.6293	3.9015	3.4206	2.1479	1.0911	2.1713	3.4465	2.4902	4.7960	5.9553	5.5792	4.9927	4.3132	2.4779

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.285	C1	C2	H12	120.127
C1	C9	C8	122.227	C1	C9	C10	118.887
C2	C1	C9	120.828	C2	C1	H11	120.365
C2	C3	C4	120.285	C2	C3	H13	119.588
C3	C2	H12	119.588	C3	C4	C10	120.828
C3	C4	H14	120.365	C4	C3	H13	120.127
C4	C10	C5	122.227	C4	C10	C9	118.887
C5	C6	C7	120.285	C5	C6	H16	120.127
C5	C10	C9	118.887	C6	C5	C10	120.828
C6	C5	H15	120.365	C6	C7	C8	120.285
C6	C7	H17	119.588	C7	C6	H16	119.588
C7	C8	C9	120.828	C7	C8	H18	120.365
C8	C7	H17	120.127	C8	C9	C10	118.887
C9	C1	H11	118.808	C9	C8	H18	118.808
C10	C4	H14	118.808	C10	C5	H15	118.808

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.542
2	C	0.466
3	C	0.466
4	C	0.542
5	C	0.542
6	C	0.466
7	C	0.466
8	C	0.542
9	C	1.456
10	C	1.456
11	H	-0.963
12	H	-0.773
13	H	-0.773
14	H	-0.963
15	H	-0.963
16	H	-0.773
17	H	-0.773
18	H	-0.963

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	-64.326	0.000	0.000
y	0.000	-52.510	0.000
z	0.000	0.000	-52.628

Traceless
	x	y	z
x	-11.757	0.000	0.000
y	0.000	5.968	0.000
z	0.000	0.000	5.790

Polar
3z²-r²	11.580
x²-y²	-11.817
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	9.830	0.000	0.000
y	0.000	25.713	0.000
z	0.000	0.000	18.701

<r²> (average value of r²) Å²

<r²>	364.027
(<r²>)^1/2	19.079

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYPultrafine/aug-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: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)