CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-385.711747
Energy at 298.15K	-385.719862
HF Energy	-385.711747
Nuclear repulsion energy	453.981485

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3096	0.00
2	A_g	3095	3070	0.00
3	A_g	1565	1553	0.00
4	A_g	1467	1455	0.00
5	A_g	1367	1356	0.00
6	A_g	1162	1153	0.00
7	A_g	1025	1016	0.00
8	A_g	750	744	0.00
9	A_g	507	503	0.00
10	A_u	944	936	0.00
11	A_u	825	818	0.00
12	A_u	613	608	0.00
13	A_u	184	182	0.00
14	B_1g	906	899	0.00
15	B_1g	712	706	0.00
16	B_1g	385	381	0.00
17	B_1u	3107	3082	83.21
18	B_1u	3090	3065	11.04
19	B_1u	1597	1584	3.93
20	B_1u	1392	1380	1.99
21	B_1u	1261	1250	8.05
22	B_1u	1124	1115	2.43
23	B_1u	787	780	0.22
24	B_1u	355	352	1.06
25	B_2g	952	945	0.00
26	B_2g	870	863	0.00
27	B_2g	763	756	0.00
28	B_2g	467	464	0.00
29	B_2u	3119	3094	71.78
30	B_2u	3091	3066	1.20
31	B_2u	1516	1503	5.71
32	B_2u	1374	1363	0.72
33	B_2u	1213	1203	0.76
34	B_2u	1161	1152	0.36
35	B_2u	1015	1007	4.33
36	B_2u	620	615	2.93
37	B_3g	3106	3081	0.00
38	B_3g	3088	3063	0.00
39	B_3g	1620	1607	0.00
40	B_3g	1460	1448	0.00
41	B_3g	1242	1232	0.00
42	B_3g	1148	1138	0.00
43	B_3g	923	916	0.00
44	B_3g	504	500	0.00
45	B_3u	921	914	3.22
46	B_3u	778	771	78.33
47	B_3u	478	475	10.02
48	B_3u	173	171	1.36

Unscaled Zero Point Vibrational Energy (zpe) 31471.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 31216.1 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/6-31G*

A	B	C
0.10253	0.04046	0.02901

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

Geometric Data calculated at BLYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.256	1.413
C2	2.453	0.715
C3	2.453	-0.715
C4	1.256	-1.413
C5	-1.256	-1.413
C6	-2.453	-0.715
C7	-2.453	0.715
C8	-1.256	1.413
C9	0.000	0.720
C10	0.000	-0.720
H11	1.249	2.508
H12	3.406	1.253
H13	3.406	-1.253
H14	1.249	-2.508
H15	-1.249	-2.508
H16	-3.406	-1.253
H17	-3.406	1.253
H18	-1.249	2.508

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3862	2.4422	2.8267	3.7812	4.2764	3.7742	2.5115	1.4343	2.4758	1.0947	2.1562	3.4250	3.9213	4.6531	5.3702	4.6645	2.7337
C2	1.3862		1.4303	2.4422	4.2764	5.1108	4.9065	3.7742	2.4533	2.8424	2.1596	1.0939	2.1863	3.4407	4.9089	6.1808	5.8838	4.1137
C3	2.4422	1.4303		1.3862	3.7742	4.9065	5.1108	4.2764	2.8424	2.4533	3.4407	2.1863	1.0939	2.1596	4.1137	5.8838	6.1808	4.9089
C4	2.8267	2.4422	1.3862		2.5115	3.7742	4.2764	3.7812	2.4758	1.4343	3.9213	3.4250	2.1562	1.0947	2.7337	4.6645	5.3702	4.6531
C5	3.7812	4.2764	3.7742	2.5115		1.3862	2.4422	2.8267	2.4758	1.4343	4.6531	5.3702	4.6645	2.7337	1.0947	2.1562	3.4250	3.9213
C6	4.2764	5.1108	4.9065	3.7742	1.3862		1.4303	2.4422	2.8424	2.4533	4.9089	6.1808	5.8838	4.1137	2.1596	1.0939	2.1863	3.4407
C7	3.7742	4.9065	5.1108	4.2764	2.4422	1.4303		1.3862	2.4533	2.8424	4.1137	5.8838	6.1808	4.9089	3.4407	2.1863	1.0939	2.1596
C8	2.5115	3.7742	4.2764	3.7812	2.8267	2.4422	1.3862		1.4343	2.4758	2.7337	4.6645	5.3702	4.6531	3.9213	3.4250	2.1562	1.0947
C9	1.4343	2.4533	2.8424	2.4758	2.4758	2.8424	2.4533	1.4343		1.4408	2.1808	3.4473	3.9362	3.4616	3.4616	3.9362	3.4473	2.1808
C10	2.4758	2.8424	2.4533	1.4343	1.4343	2.4533	2.8424	2.4758	1.4408		3.4616	3.9362	3.4473	2.1808	2.1808	3.4473	3.9362	3.4616
H11	1.0947	2.1596	3.4407	3.9213	4.6531	4.9089	4.1137	2.7337	2.1808	3.4616		2.4954	4.3352	5.0159	5.6037	5.9844	4.8215	2.4984
H12	2.1562	1.0939	2.1863	3.4250	5.3702	6.1808	5.8838	4.6645	3.4473	3.9362	2.4954		2.5053	4.3352	5.9844	7.2580	6.8119	4.8215
H13	3.4250	2.1863	1.0939	2.1562	4.6645	5.8838	6.1808	5.3702	3.9362	3.4473	4.3352	2.5053		2.4954	4.8215	6.8119	7.2580	5.9844
H14	3.9213	3.4407	2.1596	1.0947	2.7337	4.1137	4.9089	4.6531	3.4616	2.1808	5.0159	4.3352	2.4954		2.4984	4.8215	5.9844	5.6037
H15	4.6531	4.9089	4.1137	2.7337	1.0947	2.1596	3.4407	3.9213	3.4616	2.1808	5.6037	5.9844	4.8215	2.4984		2.4954	4.3352	5.0159
H16	5.3702	6.1808	5.8838	4.6645	2.1562	1.0939	2.1863	3.4250	3.9362	3.4473	5.9844	7.2580	6.8119	4.8215	2.4954		2.5053	4.3352
H17	4.6645	5.8838	6.1808	5.3702	3.4250	2.1863	1.0939	2.1562	3.4473	3.9362	4.8215	6.8119	7.2580	5.9844	4.3352	2.5053		2.4954
H18	2.7337	4.1137	4.9089	4.6531	3.9213	3.4407	2.1596	1.0947	2.1808	3.4616	2.4984	4.8215	5.9844	5.6037	5.0159	4.3352	2.4954

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.243	C1	C2	H12	120.325
C1	C9	C8	122.219	C1	C9	C10	118.891
C2	C1	C9	120.866	C2	C1	H11	120.585
C2	C3	C4	120.243	C2	C3	H13	119.432
C3	C2	H12	119.432	C3	C4	C10	120.866
C3	C4	H14	120.585	C4	C3	H13	120.325
C4	C10	C5	122.219	C4	C10	C9	118.891
C5	C6	C7	120.243	C5	C6	H16	120.325
C5	C10	C9	118.891	C6	C5	C10	120.866
C6	C5	H15	120.585	C6	C7	C8	120.243
C6	C7	H17	119.432	C7	C6	H16	119.432
C7	C8	C9	120.866	C7	C8	H18	120.585
C8	C7	H17	120.325	C8	C9	C10	118.891
C9	C1	H11	118.548	C9	C8	H18	118.548
C10	C4	H14	118.548	C10	C5	H15	118.548

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.180
2	C	-0.105
3	C	-0.105
4	C	-0.180
5	C	-0.180
6	C	-0.105
7	C	-0.105
8	C	-0.180
9	C	0.169
10	C	0.169
11	H	0.099
12	H	0.100
13	H	0.100
14	H	0.099
15	H	0.099
16	H	0.100
17	H	0.100
18	H	0.099

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	-61.972	0.000	0.000
y	0.000	-51.225	0.000
z	0.000	0.000	-51.638

Traceless
	x	y	z
x	-10.541	0.000	0.000
y	0.000	5.580	0.000
z	0.000	0.000	4.961

Polar
3z²-r²	9.921
x²-y²	-10.747
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	4.878	0.000	0.000
y	0.000	23.672	0.000
z	0.000	0.000	16.898

<r²> (average value of r²) Å²

<r²>	366.528
(<r²>)^1/2	19.145

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: BLYP/6-31G*

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: BLYP/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)