CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-380.961227
Energy at 298.15K	-380.968735
HF Energy	-380.961227
Nuclear repulsion energy	448.406776

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3365	3114	0.00
2	A_g	3343	3093	0.00
3	A_g	1633	1511	0.00
4	A_g	1531	1416	0.00
5	A_g	1402	1297	0.00
6	A_g	1211	1121	0.00
7	A_g	1058	979	0.00
8	A_g	771	714	0.00
9	A_g	513	475	0.00
10	A_u	1000	925	0.00
11	A_u	864	799	0.00
12	A_u	626	579	0.00
13	A_u	187	173	0.00
14	B_1g	968	896	0.00
15	B_1g	732	677	0.00
16	B_1g	384	355	0.00
17	B_1u	3355	3104	2.64
18	B_1u	3336	3087	3.18
19	B_1u	1673	1548	9.43
20	B_1u	1452	1343	7.27
21	B_1u	1300	1203	6.23
22	B_1u	1165	1078	0.00
23	B_1u	811	750	0.85
24	B_1u	360	333	0.63
25	B_2g	1002	927	0.00
26	B_2g	887	821	0.00
27	B_2g	772	714	0.00
28	B_2g	468	433	0.00
29	B_2u	3366	3114	5.36
30	B_2u	3345	3095	7.18
31	B_2u	1584	1465	8.71
32	B_2u	1397	1293	3.93
33	B_2u	1246	1153	1.05
34	B_2u	1198	1108	0.31
35	B_2u	1047	969	0.35
36	B_2u	634	586	3.26
37	B_3g	3356	3105	0.00
38	B_3g	3338	3088	0.00
39	B_3g	1686	1560	0.00
40	B_3g	1526	1412	0.00
41	B_3g	1292	1195	0.00
42	B_3g	1195	1106	0.00
43	B_3g	954	883	0.00
44	B_3g	514	476	0.00
45	B_3u	980	907	1.30
46	B_3u	799	739	47.37
47	B_3u	476	441	6.25
48	B_3u	170	157	1.07

Unscaled Zero Point Vibrational Energy (zpe) 33136.4 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 30657.8 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 BLYP/STO-3G

A	B	C
0.09997	0.03946	0.02829

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.272	1.432
C2	2.480	0.722
C3	2.480	-0.722
C4	1.272	-1.432
C5	-1.272	-1.432
C6	-2.480	-0.722
C7	-2.480	0.722
C8	-1.272	1.432
C9	0.000	0.732
C10	0.000	-0.732
H11	1.270	2.538
H12	3.445	1.264
H13	3.445	-1.264
H14	1.270	-2.538
H15	-1.270	-2.538
H16	-3.445	-1.264
H17	-3.445	1.264
H18	-1.270	2.538

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.4011	2.4689	2.8630	3.8300	4.3259	3.8185	2.5440	1.4519	2.5094	1.1068	2.1790	3.4620	3.9698	4.7139	5.4324	4.7196	2.7724
C2	1.4011		1.4434	2.4689	4.3259	5.1657	4.9599	3.8185	2.4800	2.8744	2.1828	1.1065	2.2075	3.4774	4.9688	6.2484	5.9493	4.1667
C3	2.4689	1.4434		1.4011	3.8185	4.9599	5.1657	4.3259	2.8744	2.4800	3.4774	2.2075	1.1065	2.1828	4.1667	5.9493	6.2484	4.9688
C4	2.8630	2.4689	1.4011		2.5440	3.8185	4.3259	3.8300	2.5094	1.4519	3.9698	3.4620	2.1790	1.1068	2.7724	4.7196	5.4324	4.7139
C5	3.8300	4.3259	3.8185	2.5440		1.4011	2.4689	2.8630	2.5094	1.4519	4.7139	5.4324	4.7196	2.7724	1.1068	2.1790	3.4620	3.9698
C6	4.3259	5.1657	4.9599	3.8185	1.4011		1.4434	2.4689	2.8744	2.4800	4.9688	6.2484	5.9493	4.1667	2.1828	1.1065	2.2075	3.4774
C7	3.8185	4.9599	5.1657	4.3259	2.4689	1.4434		1.4011	2.4800	2.8744	4.1667	5.9493	6.2484	4.9688	3.4774	2.2075	1.1065	2.1828
C8	2.5440	3.8185	4.3259	3.8300	2.8630	2.4689	1.4011		1.4519	2.5094	2.7724	4.7196	5.4324	4.7139	3.9698	3.4620	2.1790	1.1068
C9	1.4519	2.4800	2.8744	2.5094	2.5094	2.8744	2.4800	1.4519		1.4631	2.2084	3.4855	3.9808	3.5078	3.5078	3.9808	3.4855	2.2084
C10	2.5094	2.8744	2.4800	1.4519	1.4519	2.4800	2.8744	2.5094	1.4631		3.5078	3.9808	3.4855	2.2084	2.2084	3.4855	3.9808	3.5078
H11	1.1068	2.1828	3.4774	3.9698	4.7139	4.9688	4.1667	2.7724	2.2084	3.5078		2.5206	4.3802	5.0766	5.6764	6.0566	4.8836	2.5397
H12	2.1790	1.1065	2.2075	3.4620	5.4324	6.2484	5.9493	4.7196	3.4855	3.9808	2.5206		2.5278	4.3802	6.0566	7.3383	6.8891	4.8836
H13	3.4620	2.2075	1.1065	2.1790	4.7196	5.9493	6.2484	5.4324	3.9808	3.4855	4.3802	2.5278		2.5206	4.8836	6.8891	7.3383	6.0566
H14	3.9698	3.4774	2.1828	1.1068	2.7724	4.1667	4.9688	4.7139	3.5078	2.2084	5.0766	4.3802	2.5206		2.5397	4.8836	6.0566	5.6764
H15	4.7139	4.9688	4.1667	2.7724	1.1068	2.1828	3.4774	3.9698	3.5078	2.2084	5.6764	6.0566	4.8836	2.5397		2.5206	4.3802	5.0766
H16	5.4324	6.2484	5.9493	4.7196	2.1790	1.1065	2.2075	3.4620	3.9808	3.4855	6.0566	7.3383	6.8891	4.8836	2.5206		2.5278	4.3802
H17	4.7196	5.9493	6.2484	5.4324	3.4620	2.2075	1.1065	2.1790	3.4855	3.9808	4.8836	6.8891	7.3383	6.0566	4.3802	2.5278		2.5206
H18	2.7724	4.1667	4.9688	4.7139	3.9698	3.4774	2.1828	1.1068	2.2084	3.5078	2.5397	4.8836	6.0566	5.6764	5.0766	4.3802	2.5206

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.439	C1	C2	H12	120.219
C1	C9	C8	122.355	C1	C9	C10	118.822
C2	C1	C9	120.738	C2	C1	H11	120.552
C2	C3	C4	120.439	C2	C3	H13	119.342
C3	C2	H12	119.342	C3	C4	C10	120.738
C3	C4	H14	120.552	C4	C3	H13	120.219
C4	C10	C5	122.355	C4	C10	C9	118.822
C5	C6	C7	120.439	C5	C6	H16	120.219
C5	C10	C9	118.822	C6	C5	C10	120.738
C6	C5	H15	120.552	C6	C7	C8	120.439
C6	C7	H17	119.342	C7	C6	H16	119.342
C7	C8	C9	120.738	C7	C8	H18	120.552
C8	C7	H17	120.219	C8	C9	C10	118.822
C9	C1	H11	118.710	C9	C8	H18	118.710
C10	C4	H14	118.710	C10	C5	H15	118.710

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.075
2	C	-0.078
3	C	-0.078
4	C	-0.075
5	C	-0.075
6	C	-0.078
7	C	-0.078
8	C	-0.075
9	C	-0.004
10	C	-0.004
11	H	0.077
12	H	0.078
13	H	0.078
14	H	0.077
15	H	0.077
16	H	0.078
17	H	0.078
18	H	0.077

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	-56.976	0.000	0.000
y	0.000	-48.806	0.000
z	0.000	0.000	-48.820

Traceless
	x	y	z
x	-8.164	0.000	0.000
y	0.000	4.092	0.000
z	0.000	0.000	4.071

Polar
3z²-r²	8.143
x²-y²	-8.170
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	1.665	0.000	0.000
y	0.000	17.229	0.000
z	0.000	0.000	11.710

<r²> (average value of r²) Å²

<r²>	372.801
(<r²>)^1/2	19.308

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: BLYP/STO-3G

States and conformations

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All results from a given calculation for C10H8 (naphthalene)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)