CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31+G**

	hartrees
Energy at 0K	-385.919473
Energy at 298.15K	-385.927864
HF Energy	-385.919473
Nuclear repulsion energy	456.803850

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3090	0.00
2	A_g	3180	3066	0.00
3	A_g	1620	1562	0.00
4	A_g	1495	1441	0.00
5	A_g	1411	1360	0.00
6	A_g	1187	1144	0.00
7	A_g	1049	1012	0.00
8	A_g	773	745	0.00
9	A_g	519	500	0.00
10	A_u	993	958	0.00
11	A_u	850	820	0.00
12	A_u	631	609	0.00
13	A_u	187	181	0.00
14	B_1g	959	925	0.00
15	B_1g	730	704	0.00
16	B_1g	398	383	0.00
17	B_1u	3192	3078	59.48
18	B_1u	3174	3061	7.83
19	B_1u	1645	1586	2.53
20	B_1u	1420	1369	3.56
21	B_1u	1289	1243	7.49
22	B_1u	1151	1110	5.46
23	B_1u	806	778	0.21
24	B_1u	364	351	1.59
25	B_2g	1000	964	0.00
26	B_2g	898	865	0.00
27	B_2g	778	750	0.00
28	B_2g	480	462	0.00
29	B_2u	3204	3089	45.84
30	B_2u	3176	3063	0.76
31	B_2u	1554	1498	7.19
32	B_2u	1403	1353	0.53
33	B_2u	1236	1191	0.86
34	B_2u	1175	1133	0.83
35	B_2u	1038	1001	9.03
36	B_2u	634	611	3.31
37	B_3g	3191	3077	0.00
38	B_3g	3173	3059	0.00
39	B_3g	1677	1617	0.00
40	B_3g	1493	1440	0.00
41	B_3g	1270	1225	0.00
42	B_3g	1173	1131	0.00
43	B_3g	947	913	0.00
44	B_3g	517	499	0.00
45	B_3u	980	944	4.58
46	B_3u	800	771	127.50
47	B_3u	490	472	22.92
48	B_3u	176	169	2.87

Unscaled Zero Point Vibrational Energy (zpe) 32342.8 cm^-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 31184.9 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/6-31+G**

A	B	C
0.10383	0.04095	0.02937

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

Geometric Data calculated at B3LYP/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.246	1.404
C2	2.436	0.709
C3	2.436	-0.709
C4	1.246	-1.404
C5	-1.246	-1.404
C6	-2.436	-0.709
C7	-2.436	0.709
C8	-1.246	1.404
C9	0.000	0.717
C10	0.000	-0.717
H11	1.244	2.491
H12	3.380	1.246
H13	3.380	-1.246
H14	1.244	-2.491
H15	-1.244	-2.491
H16	-3.380	-1.246
H17	-3.380	1.246
H18	-1.244	2.491

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3783	2.4252	2.8078	3.7539	4.2452	3.7470	2.4917	1.4225	2.4599	1.0872	2.1402	3.4029	3.8950	4.6228	5.3314	4.6288	2.7169
C2	1.3783		1.4183	2.4252	4.2452	5.0746	4.8724	3.7470	2.4362	2.8230	2.1439	1.0862	2.1715	3.4150	4.8771	6.1364	5.8412	4.0890
C3	2.4252	1.4183		1.3783	3.7470	4.8724	5.0746	4.2452	2.8230	2.4362	3.4150	2.1715	1.0862	2.1439	4.0890	5.8412	6.1364	4.8771
C4	2.8078	2.4252	1.3783		2.4917	3.7470	4.2452	3.7539	2.4599	1.4225	3.8950	3.4029	2.1402	1.0872	2.7169	4.6288	5.3314	4.6228
C5	3.7539	4.2452	3.7470	2.4917		1.3783	2.4252	2.8078	2.4599	1.4225	4.6228	5.3314	4.6288	2.7169	1.0872	2.1402	3.4029	3.8950
C6	4.2452	5.0746	4.8724	3.7470	1.3783		1.4183	2.4252	2.8230	2.4362	4.8771	6.1364	5.8412	4.0890	2.1439	1.0862	2.1715	3.4150
C7	3.7470	4.8724	5.0746	4.2452	2.4252	1.4183		1.3783	2.4362	2.8230	4.0890	5.8412	6.1364	4.8771	3.4150	2.1715	1.0862	2.1439
C8	2.4917	3.7470	4.2452	3.7539	2.8078	2.4252	1.3783		1.4225	2.4599	2.7169	4.6288	5.3314	4.6228	3.8950	3.4029	2.1402	1.0872
C9	1.4225	2.4362	2.8230	2.4599	2.4599	2.8230	2.4362	1.4225		1.4345	2.1666	3.4214	3.9092	3.4411	3.4411	3.9092	3.4214	2.1666
C10	2.4599	2.8230	2.4362	1.4225	1.4225	2.4362	2.8230	2.4599	1.4345		3.4411	3.9092	3.4214	2.1666	2.1666	3.4214	3.9092	3.4411
H11	1.0872	2.1439	3.4150	3.8950	4.6228	4.8771	4.0890	2.7169	2.1666	3.4411		2.4723	4.3048	4.9822	5.5689	5.9459	4.7889	2.4882
H12	2.1402	1.0862	2.1715	3.4029	5.3314	6.1364	5.8412	4.6288	3.4214	3.9092	2.4723		2.4927	4.3048	5.9459	7.2054	6.7605	4.7889
H13	3.4029	2.1715	1.0862	2.1402	4.6288	5.8412	6.1364	5.3314	3.9092	3.4214	4.3048	2.4927		2.4723	4.7889	6.7605	7.2054	5.9459
H14	3.8950	3.4150	2.1439	1.0872	2.7169	4.0890	4.8771	4.6228	3.4411	2.1666	4.9822	4.3048	2.4723		2.4882	4.7889	5.9459	5.5689
H15	4.6228	4.8771	4.0890	2.7169	1.0872	2.1439	3.4150	3.8950	3.4411	2.1666	5.5689	5.9459	4.7889	2.4882		2.4723	4.3048	4.9822
H16	5.3314	6.1364	5.8412	4.6288	2.1402	1.0862	2.1715	3.4029	3.9092	3.4214	5.9459	7.2054	6.7605	4.7889	2.4723		2.4927	4.3048
H17	4.6288	5.8412	6.1364	5.3314	3.4029	2.1715	1.0862	2.1402	3.4214	3.9092	4.7889	6.7605	7.2054	5.9459	4.3048	2.4927		2.4723
H18	2.7169	4.0890	4.8771	4.6228	3.8950	3.4150	2.1439	1.0872	2.1666	3.4411	2.4882	4.7889	5.9459	5.5689	4.9822	4.3048	2.4723

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.270	C1	C2	H12	120.087
C1	C9	C8	122.276	C1	C9	C10	118.862
C2	C1	C9	120.868	C2	C1	H11	120.360
C2	C3	C4	120.270	C2	C3	H13	119.643
C3	C2	H12	119.643	C3	C4	C10	120.868
C3	C4	H14	120.360	C4	C3	H13	120.087
C4	C10	C5	122.276	C4	C10	C9	118.862
C5	C6	C7	120.270	C5	C6	H16	120.087
C5	C10	C9	118.862	C6	C5	C10	120.868
C6	C5	H15	120.360	C6	C7	C8	120.270
C6	C7	H17	119.643	C7	C6	H16	119.643
C7	C8	C9	120.868	C7	C8	H18	120.360
C8	C7	H17	120.087	C8	C9	C10	118.862
C9	C1	H11	118.771	C9	C8	H18	118.771
C10	C4	H14	118.771	C10	C5	H15	118.771

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	-0.161
2	C	-0.125
3	C	-0.125
4	C	-0.161
5	C	-0.161
6	C	-0.125
7	C	-0.125
8	C	-0.161
9	C	0.077
10	C	0.077
11	H	0.123
12	H	0.125
13	H	0.125
14	H	0.123
15	H	0.123
16	H	0.125
17	H	0.125
18	H	0.123

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	-64.694	0.000	0.000
y	0.000	-52.161	0.000
z	0.000	0.000	-52.266

Traceless
	x	y	z
x	-12.480	0.000	0.000
y	0.000	6.319	0.000
z	0.000	0.000	6.161

Polar
3z²-r²	12.323
x²-y²	-12.533
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	9.135	0.000	0.000
y	0.000	24.960	0.000
z	0.000	0.000	17.964

<r²> (average value of r²) Å²

<r²>	363.374
(<r²>)^1/2	19.062

All results from a given calculation for C₁₀H₈ (naphthalene)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)