CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-386.028994
Energy at 298.15K	-386.037462
HF Energy	-386.028994
Nuclear repulsion energy	458.963081

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3188	3084	0.00
2	A_g	3163	3061	0.00
3	A_g	1612	1559	0.00
4	A_g	1495	1446	0.00
5	A_g	1395	1350	0.00
6	A_g	1185	1147	0.00
7	A_g	1046	1012	0.00
8	A_g	775	749	0.00
9	A_g	520	503	0.00
10	A_u	1005	972	0.00
11	A_u	856	828	0.00
12	A_u	638	618	0.00
13	A_u	184	178	0.00
14	B_1g	971	939	0.00
15	B_1g	735	711	0.00
16	B_1g	397	384	0.00
17	B_1u	3175	3072	50.44
18	B_1u	3158	3055	5.54
19	B_1u	1639	1586	2.58
20	B_1u	1424	1377	3.91
21	B_1u	1290	1248	6.10
22	B_1u	1153	1116	4.42
23	B_1u	811	785	0.25
24	B_1u	366	354	1.55
25	B_2g	1011	978	0.00
26	B_2g	909	879	0.00
27	B_2g	794	768	0.00
28	B_2g	483	467	0.00
29	B_2u	3187	3083	37.41
30	B_2u	3160	3058	0.80
31	B_2u	1549	1499	7.88
32	B_2u	1391	1346	0.43
33	B_2u	1233	1193	0.50
34	B_2u	1169	1131	0.73
35	B_2u	1036	1002	8.55
36	B_2u	636	615	3.17
37	B_3g	3174	3071	0.00
38	B_3g	3156	3054	0.00
39	B_3g	1667	1613	0.00
40	B_3g	1494	1446	0.00
41	B_3g	1274	1232	0.00
42	B_3g	1173	1135	0.00
43	B_3g	956	925	0.00
44	B_3g	518	502	0.00
45	B_3u	992	960	3.58
46	B_3u	807	781	112.49
47	B_3u	490	474	21.77
48	B_3u	173	168	2.47

Unscaled Zero Point Vibrational Energy (zpe) 32304.3 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 31254.4 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-pVTZ

A	B	C
0.10480	0.04134	0.02965

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.398
C2	2.425	0.708
C3	2.425	-0.708
C4	1.242	-1.398
C5	-1.242	-1.398
C6	-2.425	-0.708
C7	-2.425	0.708
C8	-1.242	1.398
C9	0.000	0.711
C10	0.000	-0.711
H11	1.238	2.480
H12	3.367	1.240
H13	3.367	-1.240
H14	1.238	-2.480
H15	-1.238	-2.480
H16	-3.367	-1.240
H17	-3.367	1.240
H18	-1.238	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		1.3687	2.4146	2.7952	3.7401	4.2285	3.7314	2.4849	1.4195	2.4475	1.0827	2.1301	3.3863	3.8780	4.6034	5.3103	4.6119	2.7065
C2	1.3687		1.4156	2.4146	4.2285	5.0516	4.8492	3.7314	2.4246	2.8092	2.1330	1.0818	2.1632	3.4018	4.8558	6.1099	5.8156	4.0690
C3	2.4146	1.4156		1.3687	3.7314	4.8492	5.0516	4.2285	2.8092	2.4246	3.4018	2.1632	1.0818	2.1330	4.0690	5.8156	6.1099	4.8558
C4	2.7952	2.4146	1.3687		2.4849	3.7314	4.2285	3.7401	2.4475	1.4195	3.8780	3.3863	2.1301	1.0827	2.7065	4.6119	5.3103	4.6034
C5	3.7401	4.2285	3.7314	2.4849		1.3687	2.4146	2.7952	2.4475	1.4195	4.6034	5.3103	4.6119	2.7065	1.0827	2.1301	3.3863	3.8780
C6	4.2285	5.0516	4.8492	3.7314	1.3687		1.4156	2.4146	2.8092	2.4246	4.8558	6.1099	5.8156	4.0690	2.1330	1.0818	2.1632	3.4018
C7	3.7314	4.8492	5.0516	4.2285	2.4146	1.4156		1.3687	2.4246	2.8092	4.0690	5.8156	6.1099	4.8558	3.4018	2.1632	1.0818	2.1330
C8	2.4849	3.7314	4.2285	3.7401	2.7952	2.4146	1.3687		1.4195	2.4475	2.7065	4.6119	5.3103	4.6034	3.8780	3.3863	2.1301	1.0827
C9	1.4195	2.4246	2.8092	2.4475	2.4475	2.8092	2.4246	1.4195		1.4221	2.1594	3.4079	3.8909	3.4231	3.4231	3.8909	3.4079	2.1594
C10	2.4475	2.8092	2.4246	1.4195	1.4195	2.4246	2.8092	2.4475	1.4221		3.4231	3.8909	3.4079	2.1594	2.1594	3.4079	3.8909	3.4231
H11	1.0827	2.1330	3.4018	3.8780	4.6034	4.8558	4.0690	2.7065	2.1594	3.4231		2.4639	4.2859	4.9607	5.5443	5.9196	4.7690	2.4761
H12	2.1301	1.0818	2.1632	3.3863	5.3103	6.1099	5.8156	4.6119	3.4079	3.8909	2.4639		2.4791	4.2859	5.9196	7.1753	6.7334	4.7690
H13	3.3863	2.1632	1.0818	2.1301	4.6119	5.8156	6.1099	5.3103	3.8909	3.4079	4.2859	2.4791		2.4639	4.7690	6.7334	7.1753	5.9196
H14	3.8780	3.4018	2.1330	1.0827	2.7065	4.0690	4.8558	4.6034	3.4231	2.1594	4.9607	4.2859	2.4639		2.4761	4.7690	5.9196	5.5443
H15	4.6034	4.8558	4.0690	2.7065	1.0827	2.1330	3.4018	3.8780	3.4231	2.1594	5.5443	5.9196	4.7690	2.4761		2.4639	4.2859	4.9607
H16	5.3103	6.1099	5.8156	4.6119	2.1301	1.0818	2.1632	3.3863	3.8909	3.4079	5.9196	7.1753	6.7334	4.7690	2.4639		2.4791	4.2859
H17	4.6119	5.8156	6.1099	5.3103	3.3863	2.1632	1.0818	2.1301	3.4079	3.8909	4.7690	6.7334	7.1753	5.9196	4.2859	2.4791		2.4639
H18	2.7065	4.0690	4.8558	4.6034	3.8780	3.4018	2.1330	1.0827	2.1594	3.4231	2.4761	4.7690	5.9196	5.5443	4.9607	4.2859	2.4639

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.266	C1	C2	H12	120.293
C1	C9	C8	122.151	C1	C9	C10	118.924
C2	C1	C9	120.810	C2	C1	H11	120.499
C2	C3	C4	120.266	C2	C3	H13	119.441
C3	C2	H12	119.441	C3	C4	C10	120.810
C3	C4	H14	120.499	C4	C3	H13	120.293
C4	C10	C5	122.151	C4	C10	C9	118.924
C5	C6	C7	120.266	C5	C6	H16	120.293
C5	C10	C9	118.924	C6	C5	C10	120.810
C6	C5	H15	120.499	C6	C7	C8	120.266
C6	C7	H17	119.441	C7	C6	H16	119.441
C7	C8	C9	120.810	C7	C8	H18	120.499
C8	C7	H17	120.293	C8	C9	C10	118.924
C9	C1	H11	118.691	C9	C8	H18	118.691
C10	C4	H14	118.691	C10	C5	H15	118.691

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.831
2	C	-0.299
3	C	-0.299
4	C	-0.831
5	C	-0.831
6	C	-0.299
7	C	-0.299
8	C	-0.831
9	C	1.094
10	C	1.094
11	H	0.234
12	H	0.350
13	H	0.350
14	H	0.234
15	H	0.234
16	H	0.350
17	H	0.350
18	H	0.234

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	-63.976	0.000	0.000
y	0.000	-52.435	0.000
z	0.000	0.000	-52.565

Traceless
	x	y	z
x	-11.476	0.000	0.000
y	0.000	5.835	0.000
z	0.000	0.000	5.641

Polar
3z²-r²	11.282
x²-y²	-11.541
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	9.750	0.000	0.000
y	0.000	25.330	0.000
z	0.000	0.000	18.449

<r²> (average value of r²) Å²

<r²>	360.275
(<r²>)^1/2	18.981

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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-pVTZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)