CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-385.892730
Energy at 298.15K	-385.901097
HF Energy	-385.892730
Nuclear repulsion energy	457.197151

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3209	3082	0.00
2	A_g	3183	3057	0.00
3	A_g	1631	1566	0.00
4	A_g	1509	1449	0.00
5	A_g	1417	1361	0.00
6	A_g	1194	1147	0.00
7	A_g	1056	1014	0.00
8	A_g	777	746	0.00
9	A_g	521	500	0.00
10	A_u	986	946	0.00
11	A_u	853	820	0.00
12	A_u	634	608	0.00
13	A_u	190	183	0.00
14	B_1g	948	910	0.00
15	B_1g	735	706	0.00
16	B_1g	397	382	0.00
17	B_1u	3196	3069	69.86
18	B_1u	3178	3052	8.60
19	B_1u	1659	1593	4.94
20	B_1u	1431	1374	3.02
21	B_1u	1297	1245	7.95
22	B_1u	1157	1111	3.13
23	B_1u	808	776	0.34
24	B_1u	364	350	1.21
25	B_2g	994	955	0.00
26	B_2g	901	865	0.00
27	B_2g	786	755	0.00
28	B_2g	482	463	0.00
29	B_2u	3208	3080	59.41
30	B_2u	3179	3053	0.92
31	B_2u	1567	1505	7.30
32	B_2u	1410	1354	1.19
33	B_2u	1244	1194	0.98
34	B_2u	1184	1137	0.71
35	B_2u	1045	1003	4.59
36	B_2u	636	611	3.44
37	B_3g	3194	3068	0.00
38	B_3g	3176	3050	0.00
39	B_3g	1688	1621	0.00
40	B_3g	1506	1447	0.00
41	B_3g	1278	1227	0.00
42	B_3g	1181	1135	0.00
43	B_3g	949	912	0.00
44	B_3g	518	498	0.00
45	B_3u	964	926	3.57
46	B_3u	804	772	90.61
47	B_3u	493	473	12.23
48	B_3u	177	170	1.57

Unscaled Zero Point Vibrational Energy (zpe) 32446.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 31158.0 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/6-31G*

A	B	C
0.10399	0.04103	0.02942

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.245	1.403
C2	2.434	0.708
C3	2.434	-0.708
C4	1.245	-1.403
C5	-1.245	-1.403
C6	-2.434	-0.708
C7	-2.434	0.708
C8	-1.245	1.403
C9	0.000	0.717
C10	0.000	-0.717
H11	1.242	2.490
H12	3.378	1.246
H13	3.378	-1.246
H14	1.242	-2.490
H15	-1.242	-2.490
H16	-3.378	-1.246
H17	-3.378	1.246
H18	-1.242	2.490

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3766	2.4227	2.8051	3.7505	4.2411	3.7433	2.4895	1.4211	2.4579	1.0877	2.1393	3.4006	3.8928	4.6193	5.3278	4.6257	2.7143
C2	1.3766		1.4169	2.4227	4.2411	5.0692	4.8671	3.7433	2.4336	2.8203	2.1434	1.0867	2.1704	3.4134	4.8725	6.1316	5.8366	4.0847
C3	2.4227	1.4169		1.3766	3.7433	4.8671	5.0692	4.2411	2.8203	2.4336	3.4134	2.1704	1.0867	2.1434	4.0847	5.8366	6.1316	4.8725
C4	2.8051	2.4227	1.3766		2.4895	3.7433	4.2411	3.7505	2.4579	1.4211	3.8928	3.4006	2.1393	1.0877	2.7143	4.6257	5.3278	4.6193
C5	3.7505	4.2411	3.7433	2.4895		1.3766	2.4227	2.8051	2.4579	1.4211	4.6193	5.3278	4.6257	2.7143	1.0877	2.1393	3.4006	3.8928
C6	4.2411	5.0692	4.8671	3.7433	1.3766		1.4169	2.4227	2.8203	2.4336	4.8725	6.1316	5.8366	4.0847	2.1434	1.0867	2.1704	3.4134
C7	3.7433	4.8671	5.0692	4.2411	2.4227	1.4169		1.3766	2.4336	2.8203	4.0847	5.8366	6.1316	4.8725	3.4134	2.1704	1.0867	2.1434
C8	2.4895	3.7433	4.2411	3.7505	2.8051	2.4227	1.3766		1.4211	2.4579	2.7143	4.6257	5.3278	4.6193	3.8928	3.4006	2.1393	1.0877
C9	1.4211	2.4336	2.8203	2.4579	2.4579	2.8203	2.4336	1.4211		1.4337	2.1650	3.4194	3.9069	3.4392	3.4392	3.9069	3.4194	2.1650
C10	2.4579	2.8203	2.4336	1.4211	1.4211	2.4336	2.8203	2.4579	1.4337		3.4392	3.9069	3.4194	2.1650	2.1650	3.4194	3.9069	3.4392
H11	1.0877	2.1434	3.4134	3.8928	4.6193	4.8725	4.0847	2.7143	2.1650	3.4392		2.4724	4.3035	4.9804	5.5655	5.9417	4.7850	2.4841
H12	2.1393	1.0867	2.1704	3.4006	5.3278	6.1316	5.8366	4.6257	3.4194	3.9069	2.4724		2.4912	4.3035	5.9417	7.2012	6.7566	4.7850
H13	3.4006	2.1704	1.0867	2.1393	4.6257	5.8366	6.1316	5.3278	3.9069	3.4194	4.3035	2.4912		2.4724	4.7850	6.7566	7.2012	5.9417
H14	3.8928	3.4134	2.1434	1.0877	2.7143	4.0847	4.8725	4.6193	3.4392	2.1650	4.9804	4.3035	2.4724		2.4841	4.7850	5.9417	5.5655
H15	4.6193	4.8725	4.0847	2.7143	1.0877	2.1434	3.4134	3.8928	3.4392	2.1650	5.5655	5.9417	4.7850	2.4841		2.4724	4.3035	4.9804
H16	5.3278	6.1316	5.8366	4.6257	2.1393	1.0867	2.1704	3.4006	3.9069	3.4194	5.9417	7.2012	6.7566	4.7850	2.4724		2.4912	4.3035
H17	4.6257	5.8366	6.1316	5.3278	3.4006	2.1704	1.0867	2.1393	3.4194	3.9069	4.7850	6.7566	7.2012	5.9417	4.3035	2.4912		2.4724
H18	2.7143	4.0847	4.8725	4.6193	3.8928	3.4134	2.1434	1.0877	2.1650	3.4392	2.4841	4.7850	5.9417	5.5655	4.9804	4.3035	2.4724

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.278	C1	C2	H12	120.102
C1	C9	C8	122.304	C1	C9	C10	118.848
C2	C1	C9	120.874	C2	C1	H11	120.423
C2	C3	C4	120.278	C2	C3	H13	119.620
C3	C2	H12	119.620	C3	C4	C10	120.874
C3	C4	H14	120.423	C4	C3	H13	120.102
C4	C10	C5	122.304	C4	C10	C9	118.848
C5	C6	C7	120.278	C5	C6	H16	120.102
C5	C10	C9	118.848	C6	C5	C10	120.874
C6	C5	H15	120.423	C6	C7	C8	120.278
C6	C7	H17	119.620	C7	C6	H16	119.620
C7	C8	C9	120.874	C7	C8	H18	120.423
C8	C7	H17	120.102	C8	C9	C10	118.848
C9	C1	H11	118.703	C9	C8	H18	118.703
C10	C4	H14	118.703	C10	C5	H15	118.703

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	-0.135
3	C	-0.135
4	C	-0.191
5	C	-0.191
6	C	-0.135
7	C	-0.135
8	C	-0.191
9	C	0.134
10	C	0.134
11	H	0.129
12	H	0.130
13	H	0.130
14	H	0.129
15	H	0.129
16	H	0.130
17	H	0.130
18	H	0.129

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	0.000	0.000	0.000	0.000

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-62.192	0.000	0.000
y	0.000	-50.674	0.000
z	0.000	0.000	-51.040

Traceless
	x	y	z
x	-11.335	0.000	0.000
y	0.000	5.942	0.000
z	0.000	0.000	5.393

Polar
3z²-r²	10.786
x²-y²	-11.518
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	4.839	0.000	0.000
y	0.000	22.768	0.000
z	0.000	0.000	16.362

<r²> (average value of r²) Å²

<r²>	361.702
(<r²>)^1/2	19.018

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)