CCCBDB calculation results Page

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

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-385.752504
Energy at 298.15K	-385.760637
HF Energy	-385.752504
Nuclear repulsion energy	457.059981

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 B97D3/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3141	3096	0.00
2	A_g	3116	3071	0.00
3	A_g	1573	1550	0.00
4	A_g	1464	1443	0.00
5	A_g	1376	1356	0.00
6	A_g	1167	1150	0.00
7	A_g	1030	1015	0.00
8	A_g	762	751	0.00
9	A_g	515	507	0.00
10	A_u	936	922	0.00
11	A_u	818	806	0.00
12	A_u	593	584	0.00
13	A_u	175	173	0.00
14	B_1g	904	891	0.00
15	B_1g	700	690	0.00
16	B_1g	376	371	0.00
17	B_1u	3128	3083	70.09
18	B_1u	3111	3066	8.13
19	B_1u	1602	1579	3.20
20	B_1u	1393	1373	4.29
21	B_1u	1267	1249	7.17
22	B_1u	1132	1116	5.30
23	B_1u	798	786	0.08
24	B_1u	361	356	1.37
25	B_2g	944	931	0.00
26	B_2g	847	835	0.00
27	B_2g	717	707	0.00
28	B_2g	452	446	0.00
29	B_2u	3140	3095	53.54
30	B_2u	3113	3068	1.10
31	B_2u	1517	1495	7.70
32	B_2u	1380	1360	0.78
33	B_2u	1219	1202	0.91
34	B_2u	1161	1145	0.45
35	B_2u	1020	1006	8.71
36	B_2u	627	618	3.03
37	B_3g	3127	3082	0.00
38	B_3g	3109	3064	0.00
39	B_3g	1628	1605	0.00
40	B_3g	1462	1441	0.00
41	B_3g	1248	1230	0.00
42	B_3g	1151	1135	0.00
43	B_3g	937	923	0.00
44	B_3g	511	504	0.00
45	B_3u	918	905	2.44
46	B_3u	767	756	113.69
47	B_3u	464	458	18.65
48	B_3u	163	161	2.50

Unscaled Zero Point Vibrational Energy (zpe) 31529.2 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 31075.2 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 B97D3/TZVP

A	B	C
0.10388	0.04102	0.02941

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

Geometric Data calculated at B97D3/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.403
C2	2.434	0.708
C3	2.434	-0.708
C4	1.244	-1.403
C5	-1.244	-1.403
C6	-2.434	-0.708
C7	-2.434	0.708
C8	-1.244	1.403
C9	0.000	0.719
C10	0.000	-0.719
H11	1.242	2.492
H12	3.380	1.245
H13	3.380	-1.245
H14	1.242	-2.492
H15	-1.242	-2.492
H16	-3.380	-1.245
H17	-3.380	1.245
H18	-1.242	2.492

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3784	2.4236	2.8069	3.7509	4.2410	3.7433	2.4880	1.4201	2.4598	1.0883	2.1414	3.4023	3.8953	4.6209	5.3284	4.6263	2.7137
C2	1.3784		1.4157	2.4236	4.2410	5.0698	4.8681	3.7433	2.4341	2.8213	2.1456	1.0875	2.1698	3.4145	4.8735	6.1329	5.8384	4.0860
C3	2.4236	1.4157		1.3784	3.7433	4.8681	5.0698	4.2410	2.8213	2.4341	3.4145	2.1698	1.0875	2.1456	4.0860	5.8384	6.1329	4.8735
C4	2.8069	2.4236	1.3784		2.4880	3.7433	4.2410	3.7509	2.4598	1.4201	3.8953	3.4023	2.1414	1.0883	2.7137	4.6263	5.3284	4.6209
C5	3.7509	4.2410	3.7433	2.4880		1.3784	2.4236	2.8069	2.4598	1.4201	4.6209	5.3284	4.6263	2.7137	1.0883	2.1414	3.4023	3.8953
C6	4.2410	5.0698	4.8681	3.7433	1.3784		1.4157	2.4236	2.8213	2.4341	4.8735	6.1329	5.8384	4.0860	2.1456	1.0875	2.1698	3.4145
C7	3.7433	4.8681	5.0698	4.2410	2.4236	1.4157		1.3784	2.4341	2.8213	4.0860	5.8384	6.1329	4.8735	3.4145	2.1698	1.0875	2.1456
C8	2.4880	3.7433	4.2410	3.7509	2.8069	2.4236	1.3784		1.4201	2.4598	2.7137	4.6263	5.3284	4.6209	3.8953	3.4023	2.1414	1.0883
C9	1.4201	2.4341	2.8213	2.4598	2.4598	2.8213	2.4341	1.4201		1.4372	2.1648	3.4203	3.9087	3.4423	3.4423	3.9087	3.4203	2.1648
C10	2.4598	2.8213	2.4341	1.4201	1.4201	2.4341	2.8213	2.4598	1.4372		3.4423	3.9087	3.4203	2.1648	2.1648	3.4203	3.9087	3.4423
H11	1.0883	2.1456	3.4145	3.8953	4.6209	4.8735	4.0860	2.7137	2.1648	3.4423		2.4746	4.3051	4.9836	5.5683	5.9433	4.7867	2.4839
H12	2.1414	1.0875	2.1698	3.4023	5.3284	6.1329	5.8384	4.6263	3.4203	3.9087	2.4746		2.4903	4.3051	5.9433	7.2032	6.7591	4.7867
H13	3.4023	2.1698	1.0875	2.1414	4.6263	5.8384	6.1329	5.3284	3.9087	3.4203	4.3051	2.4903		2.4746	4.7867	6.7591	7.2032	5.9433
H14	3.8953	3.4145	2.1456	1.0883	2.7137	4.0860	4.8735	4.6209	3.4423	2.1648	4.9836	4.3051	2.4746		2.4839	4.7867	5.9433	5.5683
H15	4.6209	4.8735	4.0860	2.7137	1.0883	2.1456	3.4145	3.8953	3.4423	2.1648	5.5683	5.9433	4.7867	2.4839		2.4746	4.3051	4.9836
H16	5.3284	6.1329	5.8384	4.6263	2.1414	1.0875	2.1698	3.4023	3.9087	3.4203	5.9433	7.2032	6.7591	4.7867	2.4746		2.4903	4.3051
H17	4.6263	5.8384	6.1329	5.3284	3.4023	2.1698	1.0875	2.1414	3.4203	3.9087	4.7867	6.7591	7.2032	5.9433	4.3051	2.4903		2.4746
H18	2.7137	4.0860	4.8735	4.6209	3.8953	3.4145	2.1456	1.0883	2.1648	3.4423	2.4839	4.7867	5.9433	5.5683	4.9836	4.3051	2.4746

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.307	C1	C2	H12	120.084
C1	C9	C8	122.333	C1	C9	C10	118.833
C2	C1	C9	120.859	C2	C1	H11	120.417
C2	C3	C4	120.307	C2	C3	H13	119.608
C3	C2	H12	119.608	C3	C4	C10	120.859
C3	C4	H14	120.417	C4	C3	H13	120.084
C4	C10	C5	122.333	C4	C10	C9	118.833
C5	C6	C7	120.307	C5	C6	H16	120.084
C5	C10	C9	118.833	C6	C5	C10	120.859
C6	C5	H15	120.417	C6	C7	C8	120.307
C6	C7	H17	119.608	C7	C6	H16	119.608
C7	C8	C9	120.859	C7	C8	H18	120.417
C8	C7	H17	120.084	C8	C9	C10	118.833
C9	C1	H11	118.724	C9	C8	H18	118.724
C10	C4	H14	118.724	C10	C5	H15	118.724

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.176
2	C	-0.063
3	C	-0.063
4	C	-0.176
5	C	-0.176
6	C	-0.063
7	C	-0.063
8	C	-0.176
9	C	0.170
10	C	0.170
11	H	0.073
12	H	0.080
13	H	0.080
14	H	0.073
15	H	0.073
16	H	0.080
17	H	0.080
18	H	0.073

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	-63.765	0.000	0.000
y	0.000	-51.681	0.000
z	0.000	0.000	-51.826

Traceless
	x	y	z
x	-12.012	0.000	0.000
y	0.000	6.115	0.000
z	0.000	0.000	5.897

Polar
3z²-r²	11.795
x²-y²	-12.085
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	8.472	0.000	0.000
y	0.000	24.993	0.000
z	0.000	0.000	17.920

<r²> (average value of r²) Å²

<r²>	362.545
(<r²>)^1/2	19.041

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B97D3/TZVP

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: B97D3/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)