CCCBDB calculation results Page

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

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-383.771163
Energy at 298.15K	-383.779719
HF Energy	-383.771163
Nuclear repulsion energy	457.053693

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3104	0.00
2	A_g	3188	3077	0.00
3	A_g	1601	1545	0.00
4	A_g	1518	1465	0.00
5	A_g	1384	1336	0.00
6	A_g	1226	1183	0.00
7	A_g	1048	1011	0.00
8	A_g	775	748	0.00
9	A_g	533	514	0.00
10	A_u	1025	989	0.00
11	A_u	864	833	0.00
12	A_u	660	637	0.00
13	A_u	191	185	0.00
14	B_1g	980	946	0.00
15	B_1g	738	712	0.00
16	B_1g	403	389	0.00
17	B_1u	3202	3090	43.56
18	B_1u	3184	3072	5.92
19	B_1u	1641	1583	8.72
20	B_1u	1458	1407	3.70
21	B_1u	1319	1273	8.92
22	B_1u	1178	1137	3.45
23	B_1u	830	801	0.18
24	B_1u	374	361	1.33
25	B_2g	1031	995	0.00
26	B_2g	912	880	0.00
27	B_2g	803	775	0.00
28	B_2g	485	468	0.00
29	B_2u	3216	3103	40.28
30	B_2u	3185	3073	0.31
31	B_2u	1552	1498	11.48
32	B_2u	1392	1343	2.33
33	B_2u	1251	1207	0.41
34	B_2u	1208	1165	1.93
35	B_2u	1038	1002	4.55
36	B_2u	660	636	3.29
37	B_3g	3201	3089	0.00
38	B_3g	3182	3070	0.00
39	B_3g	1659	1601	0.00
40	B_3g	1515	1461	0.00
41	B_3g	1306	1260	0.00
42	B_3g	1203	1161	0.00
43	B_3g	981	947	0.00
44	B_3g	536	517	0.00
45	B_3u	1000	965	4.64
46	B_3u	811	783	131.68
47	B_3u	491	474	21.89
48	B_3u	175	169	2.92

Unscaled Zero Point Vibrational Energy (zpe) 32663.7 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 31517.2 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 B3LYP/3-21G

A	B	C
0.10381	0.04101	0.02940

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.404
C2	2.434	0.709
C3	2.434	-0.709
C4	1.246	-1.404
C5	-1.246	-1.404
C6	-2.434	-0.709
C7	-2.434	0.709
C8	-1.246	1.404
C9	0.000	0.718
C10	0.000	-0.718
H11	1.242	2.489
H12	3.377	1.242
H13	3.377	-1.242
H14	1.242	-2.489
H15	-1.242	-2.489
H16	-3.377	-1.242
H17	-3.377	1.242
H18	-1.242	2.489

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3762	2.4245	2.8089	3.7550	4.2436	3.7448	2.4920	1.4228	2.4609	1.0850	2.1375	3.3983	3.8939	4.6209	5.3275	4.6263	2.7143
C2	1.3762		1.4185	2.4245	4.2436	5.0699	4.8675	3.7448	2.4337	2.8212	2.1423	1.0839	2.1678	3.4135	4.8726	6.1301	5.8355	4.0841
C3	2.4245	1.4185		1.3762	3.7448	4.8675	5.0699	4.2436	2.8212	2.4337	3.4135	2.1678	1.0839	2.1423	4.0841	5.8355	6.1301	4.8726
C4	2.8089	2.4245	1.3762		2.4920	3.7448	4.2436	3.7550	2.4609	1.4228	3.8939	3.3983	2.1375	1.0850	2.7143	4.6263	5.3275	4.6209
C5	3.7550	4.2436	3.7448	2.4920		1.3762	2.4245	2.8089	2.4609	1.4228	4.6209	5.3275	4.6263	2.7143	1.0850	2.1375	3.3983	3.8939
C6	4.2436	5.0699	4.8675	3.7448	1.3762		1.4185	2.4245	2.8212	2.4337	4.8726	6.1301	5.8355	4.0841	2.1423	1.0839	2.1678	3.4135
C7	3.7448	4.8675	5.0699	4.2436	2.4245	1.4185		1.3762	2.4337	2.8212	4.0841	5.8355	6.1301	4.8726	3.4135	2.1678	1.0839	2.1423
C8	2.4920	3.7448	4.2436	3.7550	2.8089	2.4245	1.3762		1.4228	2.4609	2.7143	4.6263	5.3275	4.6209	3.8939	3.3983	2.1375	1.0850
C9	1.4228	2.4337	2.8212	2.4609	2.4609	2.8212	2.4337	1.4228		1.4353	2.1638	3.4179	3.9050	3.4392	3.4392	3.9050	3.4179	2.1638
C10	2.4609	2.8212	2.4337	1.4228	1.4228	2.4337	2.8212	2.4609	1.4353		3.4392	3.9050	3.4179	2.1638	2.1638	3.4179	3.9050	3.4392
H11	1.0850	2.1423	3.4135	3.8939	4.6209	4.8726	4.0841	2.7143	2.1638	3.4392		2.4729	4.2996	4.9789	5.5641	5.9385	4.7848	2.4839
H12	2.1375	1.0839	2.1678	3.3983	5.3275	6.1301	5.8355	4.6263	3.4179	3.9050	2.4729		2.4848	4.2996	5.9385	7.1973	6.7548	4.7848
H13	3.3983	2.1678	1.0839	2.1375	4.6263	5.8355	6.1301	5.3275	3.9050	3.4179	4.2996	2.4848		2.4729	4.7848	6.7548	7.1973	5.9385
H14	3.8939	3.4135	2.1423	1.0850	2.7143	4.0841	4.8726	4.6209	3.4392	2.1638	4.9789	4.2996	2.4729		2.4839	4.7848	5.9385	5.5641
H15	4.6209	4.8726	4.0841	2.7143	1.0850	2.1423	3.4135	3.8939	3.4392	2.1638	5.5641	5.9385	4.7848	2.4839		2.4729	4.2996	4.9789
H16	5.3275	6.1301	5.8355	4.6263	2.1375	1.0839	2.1678	3.3983	3.9050	3.4179	5.9385	7.1973	6.7548	4.7848	2.4729		2.4848	4.2996
H17	4.6263	5.8355	6.1301	5.3275	3.3983	2.1678	1.0839	2.1375	3.4179	3.9050	4.7848	6.7548	7.1973	5.9385	4.2996	2.4848		2.4729
H18	2.7143	4.0841	4.8726	4.6209	3.8939	3.4135	2.1423	1.0850	2.1638	3.4392	2.4839	4.7848	5.9385	5.5641	4.9789	4.2996	2.4729

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.341	C1	C2	H12	120.196
C1	C9	C8	122.275	C1	C9	C10	118.863
C2	C1	C9	120.797	C2	C1	H11	120.555
C2	C3	C4	120.341	C2	C3	H13	119.464
C3	C2	H12	119.464	C3	C4	C10	120.797
C3	C4	H14	120.555	C4	C3	H13	120.196
C4	C10	C5	122.275	C4	C10	C9	118.863
C5	C6	C7	120.341	C5	C6	H16	120.196
C5	C10	C9	118.863	C6	C5	C10	120.797
C6	C5	H15	120.555	C6	C7	C8	120.341
C6	C7	H17	119.464	C7	C6	H16	119.464
C7	C8	C9	120.797	C7	C8	H18	120.555
C8	C7	H17	120.196	C8	C9	C10	118.863
C9	C1	H11	118.648	C9	C8	H18	118.648
C10	C4	H14	118.648	C10	C5	H15	118.648

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.184
2	C	-0.185
3	C	-0.185
4	C	-0.184
5	C	-0.184
6	C	-0.185
7	C	-0.185
8	C	-0.184
9	C	-0.003
10	C	-0.003
11	H	0.184
12	H	0.187
13	H	0.187
14	H	0.184
15	H	0.184
16	H	0.187
17	H	0.187
18	H	0.184

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	-64.533	0.000	0.000
y	0.000	-50.109	0.000
z	0.000	0.000	-50.434

Traceless
	x	y	z
x	-14.261	0.000	0.000
y	0.000	7.375	0.000
z	0.000	0.000	6.887

Polar
3z²-r²	13.774
x²-y²	-14.424
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	3.544	0.000	0.000
y	0.000	21.707	0.000
z	0.000	0.000	15.538

<r²> (average value of r²) Å²

<r²>	362.135
(<r²>)^1/2	19.030

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)