CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-385.739957
Energy at 298.15K	-385.748355
HF Energy	-385.739957
Nuclear repulsion energy	457.991201

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 M06-2X/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3219	3065	0.00
2	A_g	3192	3039	0.00
3	A_g	1662	1582	0.00
4	A_g	1501	1429	0.00
5	A_g	1437	1369	0.00
6	A_g	1184	1127	0.00
7	A_g	1059	1008	0.00
8	A_g	785	747	0.00
9	A_g	519	494	0.00
10	A_u	1011	962	0.00
11	A_u	860	819	0.00
12	A_u	634	604	0.00
13	A_u	185	176	0.00
14	B_1g	978	931	0.00
15	B_1g	732	697	0.00
16	B_1g	396	377	0.00
17	B_1u	3206	3053	37.58
18	B_1u	3188	3035	8.62
19	B_1u	1685	1605	2.98
20	B_1u	1418	1350	5.07
21	B_1u	1289	1228	8.35
22	B_1u	1155	1100	5.48
23	B_1u	804	765	0.30
24	B_1u	362	344	1.45
25	B_2g	1017	969	0.00
26	B_2g	905	861	0.00
27	B_2g	776	739	0.00
28	B_2g	476	453	0.00
29	B_2u	3218	3064	28.37
30	B_2u	3190	3038	0.09
31	B_2u	1571	1496	8.76
32	B_2u	1415	1347	1.12
33	B_2u	1236	1177	1.07
34	B_2u	1162	1106	1.76
35	B_2u	1046	996	7.22
36	B_2u	626	596	3.76
37	B_3g	3206	3053	0.00
38	B_3g	3187	3035	0.00
39	B_3g	1721	1639	0.00
40	B_3g	1505	1433	0.00
41	B_3g	1268	1207	0.00
42	B_3g	1178	1122	0.00
43	B_3g	943	898	0.00
44	B_3g	515	490	0.00
45	B_3u	999	951	4.26
46	B_3u	807	768	130.31
47	B_3u	486	462	24.11
48	B_3u	173	165	3.11

Unscaled Zero Point Vibrational Energy (zpe) 32540.2 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 30984.8 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 M06-2X/6-31+G**

A	B	C
0.10431	0.04119	0.02953

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.243	1.400
C2	2.428	0.709
C3	2.428	-0.709
C4	1.243	-1.400
C5	-1.243	-1.400
C6	-2.428	-0.709
C7	-2.428	0.709
C8	-1.243	1.400
C9	0.000	0.712
C10	0.000	-0.712
H11	1.238	2.487
H12	3.372	1.245
H13	3.372	-1.245
H14	1.238	-2.487
H15	-1.238	-2.487
H16	-3.372	-1.245
H17	-3.372	1.245
H18	-1.238	2.487

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3723	2.4196	2.8008	3.7450	4.2343	3.7361	2.4861	1.4211	2.4508	1.0869	2.1348	3.3960	3.8878	4.6117	5.3198	4.6179	2.7082
C2	1.3723		1.4179	2.4196	4.2343	5.0597	4.8570	3.7361	2.4285	2.8135	2.1403	1.0855	2.1702	3.4110	4.8637	6.1211	5.8255	4.0746
C3	2.4196	1.4179		1.3723	3.7361	4.8570	5.0597	4.2343	2.8135	2.4285	3.4110	2.1702	1.0855	2.1403	4.0746	5.8255	6.1211	4.8637
C4	2.8008	2.4196	1.3723		2.4861	3.7361	4.2343	3.7450	2.4508	1.4211	3.8878	3.3960	2.1348	1.0869	2.7082	4.6179	5.3198	4.6117
C5	3.7450	4.2343	3.7361	2.4861		1.3723	2.4196	2.8008	2.4508	1.4211	4.6117	5.3198	4.6179	2.7082	1.0869	2.1348	3.3960	3.8878
C6	4.2343	5.0597	4.8570	3.7361	1.3723		1.4179	2.4196	2.8135	2.4285	4.8637	6.1211	5.8255	4.0746	2.1403	1.0855	2.1702	3.4110
C7	3.7361	4.8570	5.0597	4.2343	2.4196	1.4179		1.3723	2.4285	2.8135	4.0746	5.8255	6.1211	4.8637	3.4110	2.1702	1.0855	2.1403
C8	2.4861	3.7361	4.2343	3.7450	2.8008	2.4196	1.3723		1.4211	2.4508	2.7082	4.6179	5.3198	4.6117	3.8878	3.3960	2.1348	1.0869
C9	1.4211	2.4285	2.8135	2.4508	2.4508	2.8135	2.4285	1.4211		1.4234	2.1643	3.4142	3.8990	3.4301	3.4301	3.8990	3.4142	2.1643
C10	2.4508	2.8135	2.4285	1.4211	1.4211	2.4285	2.8135	2.4508	1.4234		3.4301	3.8990	3.4142	2.1643	2.1643	3.4142	3.8990	3.4301
H11	1.0869	2.1403	3.4110	3.8878	4.6117	4.8637	4.0746	2.7082	2.1643	3.4301		2.4698	4.2999	4.9747	5.5564	5.9315	4.7742	2.4750
H12	2.1348	1.0855	2.1702	3.3960	5.3198	6.1211	5.8255	4.6179	3.4142	3.8990	2.4698		2.4905	4.2999	5.9315	7.1896	6.7445	4.7742
H13	3.3960	2.1702	1.0855	2.1348	4.6179	5.8255	6.1211	5.3198	3.8990	3.4142	4.2999	2.4905		2.4698	4.7742	6.7445	7.1896	5.9315
H14	3.8878	3.4110	2.1403	1.0869	2.7082	4.0746	4.8637	4.6117	3.4301	2.1643	4.9747	4.2999	2.4698		2.4750	4.7742	5.9315	5.5564
H15	4.6117	4.8637	4.0746	2.7082	1.0869	2.1403	3.4110	3.8878	3.4301	2.1643	5.5564	5.9315	4.7742	2.4750		2.4698	4.2999	4.9747
H16	5.3198	6.1211	5.8255	4.6179	2.1348	1.0855	2.1702	3.3960	3.8990	3.4142	5.9315	7.1896	6.7445	4.7742	2.4698		2.4905	4.2999
H17	4.6179	5.8255	6.1211	5.3198	3.3960	2.1702	1.0855	2.1348	3.4142	3.8990	4.7742	6.7445	7.1896	5.9315	4.2999	2.4905		2.4698
H18	2.7082	4.0746	4.8637	4.6117	3.8878	3.4110	2.1403	1.0869	2.1643	3.4301	2.4750	4.7742	5.9315	5.5564	4.9747	4.2999	2.4698

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.255	C1	C2	H12	120.139
C1	C9	C8	122.024	C1	C9	C10	118.988
C2	C1	C9	120.758	C2	C1	H11	120.547
C2	C3	C4	120.255	C2	C3	H13	119.607
C3	C2	H12	119.607	C3	C4	C10	120.758
C3	C4	H14	120.547	C4	C3	H13	120.139
C4	C10	C5	122.024	C4	C10	C9	118.988
C5	C6	C7	120.255	C5	C6	H16	120.139
C5	C10	C9	118.988	C6	C5	C10	120.758
C6	C5	H15	120.547	C6	C7	C8	120.255
C6	C7	H17	119.607	C7	C6	H16	119.607
C7	C8	C9	120.758	C7	C8	H18	120.547
C8	C7	H17	120.139	C8	C9	C10	118.988
C9	C1	H11	118.696	C9	C8	H18	118.696
C10	C4	H14	118.696	C10	C5	H15	118.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.114
2	C	-0.208
3	C	-0.208
4	C	0.114
5	C	0.114
6	C	-0.208
7	C	-0.208
8	C	0.114
9	C	-0.429
10	C	-0.429
11	H	0.153
12	H	0.155
13	H	0.155
14	H	0.153
15	H	0.153
16	H	0.155
17	H	0.155
18	H	0.153

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	-64.953	0.000	0.000
y	0.000	-51.372	0.000
z	0.000	0.000	-51.636

Traceless
	x	y	z
x	-13.449	0.000	0.000
y	0.000	6.923	0.000
z	0.000	0.000	6.526

Polar
3z²-r²	13.052
x²-y²	-13.581
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	8.765	0.000	0.000
y	0.000	23.931	0.000
z	0.000	0.000	17.540

<r²> (average value of r²) Å²

<r²>	361.366
(<r²>)^1/2	19.010

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: M06-2X/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: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)