CCCBDB calculation results Page

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

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-386.016923
Energy at 298.15K	-386.025302
HF Energy	-386.016923
Nuclear repulsion energy	458.551559

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 B3LYP/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3194	3083	0.00
2	A_g	3170	3060	0.00
3	A_g	1613	1557	0.00
4	A_g	1496	1444	0.00
5	A_g	1395	1347	0.00
6	A_g	1191	1150	0.00
7	A_g	1048	1012	0.00
8	A_g	775	748	0.00
9	A_g	522	504	0.00
10	A_u	980	946	0.00
11	A_u	849	820	0.00
12	A_u	615	594	0.00
13	A_u	185	179	0.00
14	B_1g	949	916	0.00
15	B_1g	729	704	0.00
16	B_1g	392	378	0.00
17	B_1u	3182	3072	52.82
18	B_1u	3165	3055	5.52
19	B_1u	1641	1585	3.87
20	B_1u	1424	1375	4.58
21	B_1u	1292	1247	7.07
22	B_1u	1156	1116	5.47
23	B_1u	812	784	0.17
24	B_1u	367	355	1.49
25	B_2g	988	954	0.00
26	B_2g	880	850	0.00
27	B_2g	741	716	0.00
28	B_2g	470	454	0.00
29	B_2u	3193	3082	38.98
30	B_2u	3167	3057	0.74
31	B_2u	1550	1496	8.79
32	B_2u	1393	1344	1.10
33	B_2u	1234	1191	0.80
34	B_2u	1174	1134	0.93
35	B_2u	1037	1001	8.57
36	B_2u	639	617	3.33
37	B_3g	3180	3070	0.00
38	B_3g	3163	3054	0.00
39	B_3g	1669	1611	0.00
40	B_3g	1495	1443	0.00
41	B_3g	1275	1231	0.00
42	B_3g	1176	1136	0.00
43	B_3g	956	922	0.00
44	B_3g	521	503	0.00
45	B_3u	965	931	3.05
46	B_3u	796	769	123.38
47	B_3u	485	468	20.21
48	B_3u	172	166	2.58

Unscaled Zero Point Vibrational Energy (zpe) 32230.0 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 31114.9 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 B3LYP/TZVP

A	B	C
0.10462	0.04126	0.02959

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

Geometric Data calculated at B3LYP/TZVP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.244	1.399
C2	2.427	0.708
C3	2.427	-0.708
C4	1.244	-1.399
C5	-1.244	-1.399
C6	-2.427	-0.708
C7	-2.427	0.708
C8	-1.244	1.399
C9	0.000	0.712
C10	0.000	-0.712
H11	1.239	2.483
H12	3.371	1.241
H13	3.371	-1.241
H14	1.239	-2.483
H15	-1.239	-2.483
H16	-3.371	-1.241
H17	-3.371	1.241
H18	-1.239	2.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3699	2.4166	2.7978	3.7438	4.2327	3.7352	2.4877	1.4210	2.4500	1.0842	2.1326	3.3897	3.8820	4.6082	5.3160	4.6171	2.7095
C2	1.3699		1.4166	2.4166	4.2327	5.0565	4.8540	3.7352	2.4270	2.8120	2.1356	1.0834	2.1653	3.4053	4.8608	6.1164	5.8220	4.0733
C3	2.4166	1.4166		1.3699	3.7352	4.8540	5.0565	4.2327	2.8120	2.4270	3.4053	2.1653	1.0834	2.1356	4.0733	5.8220	6.1164	4.8608
C4	2.7978	2.4166	1.3699		2.4877	3.7352	4.2327	3.7438	2.4500	1.4210	3.8820	3.3897	2.1326	1.0842	2.7095	4.6171	5.3160	4.6082
C5	3.7438	4.2327	3.7352	2.4877		1.3699	2.4166	2.7978	2.4500	1.4210	4.6082	5.3160	4.6171	2.7095	1.0842	2.1326	3.3897	3.8820
C6	4.2327	5.0565	4.8540	3.7352	1.3699		1.4166	2.4166	2.8120	2.4270	4.8608	6.1164	5.8220	4.0733	2.1356	1.0834	2.1653	3.4053
C7	3.7352	4.8540	5.0565	4.2327	2.4166	1.4166		1.3699	2.4270	2.8120	4.0733	5.8220	6.1164	4.8608	3.4053	2.1653	1.0834	2.1356
C8	2.4877	3.7352	4.2327	3.7438	2.7978	2.4166	1.3699		1.4210	2.4500	2.7095	4.6171	5.3160	4.6082	3.8820	3.3897	2.1326	1.0842
C9	1.4210	2.4270	2.8120	2.4500	2.4500	2.8120	2.4270	1.4210		1.4237	2.1618	3.4118	3.8952	3.4269	3.4269	3.8952	3.4118	2.1618
C10	2.4500	2.8120	2.4270	1.4210	1.4210	2.4270	2.8120	2.4500	1.4237		3.4269	3.8952	3.4118	2.1618	2.1618	3.4118	3.8952	3.4269
H11	1.0842	2.1356	3.4053	3.8820	4.6082	4.8608	4.0733	2.7095	2.1618	3.4269		2.4671	4.2905	4.9663	5.5504	5.9259	4.7744	2.4786
H12	2.1326	1.0834	2.1653	3.3897	5.3160	6.1164	5.8220	4.6171	3.4118	3.8952	2.4671		2.4812	4.2905	5.9259	7.1833	6.7412	4.7744
H13	3.3897	2.1653	1.0834	2.1326	4.6171	5.8220	6.1164	5.3160	3.8952	3.4118	4.2905	2.4812		2.4671	4.7744	6.7412	7.1833	5.9259
H14	3.8820	3.4053	2.1356	1.0842	2.7095	4.0733	4.8608	4.6082	3.4269	2.1618	4.9663	4.2905	2.4671		2.4786	4.7744	5.9259	5.5504
H15	4.6082	4.8608	4.0733	2.7095	1.0842	2.1356	3.4053	3.8820	3.4269	2.1618	5.5504	5.9259	4.7744	2.4786		2.4671	4.2905	4.9663
H16	5.3160	6.1164	5.8220	4.6171	2.1326	1.0834	2.1653	3.3897	3.8952	3.4118	5.9259	7.1833	6.7412	4.7744	2.4671		2.4812	4.2905
H17	4.6171	5.8220	6.1164	5.3160	3.3897	2.1653	1.0834	2.1326	3.4118	3.8952	4.7744	6.7412	7.1833	5.9259	4.2905	2.4812		2.4671
H18	2.7095	4.0733	4.8608	4.6082	3.8820	3.4053	2.1356	1.0842	2.1618	3.4269	2.4786	4.7744	5.9259	5.5504	4.9663	4.2905	2.4671

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.271	C1	C2	H12	120.303
C1	C9	C8	122.170	C1	C9	C10	118.915
C2	C1	C9	120.814	C2	C1	H11	120.512
C2	C3	C4	120.271	C2	C3	H13	119.426
C3	C2	H12	119.426	C3	C4	C10	120.814
C3	C4	H14	120.512	C4	C3	H13	120.303
C4	C10	C5	122.170	C4	C10	C9	118.915
C5	C6	C7	120.271	C5	C6	H16	120.303
C5	C10	C9	118.915	C6	C5	C10	120.814
C6	C5	H15	120.512	C6	C7	C8	120.271
C6	C7	H17	119.426	C7	C6	H16	119.426
C7	C8	C9	120.814	C7	C8	H18	120.512
C8	C7	H17	120.303	C8	C9	C10	118.915
C9	C1	H11	118.674	C9	C8	H18	118.674
C10	C4	H14	118.674	C10	C5	H15	118.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.151
2	C	-0.091
3	C	-0.091
4	C	-0.151
5	C	-0.151
6	C	-0.091
7	C	-0.091
8	C	-0.151
9	C	0.065
10	C	0.065
11	H	0.102
12	H	0.107
13	H	0.107
14	H	0.102
15	H	0.102
16	H	0.107
17	H	0.107
18	H	0.102

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	-64.313	0.000	0.000
y	0.000	-51.937	0.000
z	0.000	0.000	-52.065

Traceless
	x	y	z
x	-12.312	0.000	0.000
y	0.000	6.252	0.000
z	0.000	0.000	6.060

Polar
3z²-r²	12.120
x²-y²	-12.376
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	8.404	0.000	0.000
y	0.000	24.264	0.000
z	0.000	0.000	17.483

<r²> (average value of r²) Å²

<r²>	360.726
(<r²>)^1/2	18.993

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/TZVP

States and conformations

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All results from a given calculation for C10H8 (naphthalene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)