CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-385.822891
Energy at 298.15K	-385.831313
HF Energy	-385.822891
Nuclear repulsion energy	458.224115

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 mPW1PW91/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3081	0.00
2	A_g	3211	3056	0.00
3	A_g	1649	1569	0.00
4	A_g	1504	1431	0.00
5	A_g	1444	1375	0.00
6	A_g	1191	1133	0.00
7	A_g	1062	1011	0.00
8	A_g	784	746	0.00
9	A_g	522	496	0.00
10	A_u	1002	954	0.00
11	A_u	855	814	0.00
12	A_u	636	605	0.00
13	A_u	187	178	0.00
14	B_1g	967	921	0.00
15	B_1g	733	697	0.00
16	B_1g	397	378	0.00
17	B_1u	3225	3069	49.11
18	B_1u	3206	3052	7.54
19	B_1u	1669	1589	2.73
20	B_1u	1425	1356	4.93
21	B_1u	1296	1234	7.47
22	B_1u	1158	1102	6.61
23	B_1u	810	771	0.17
24	B_1u	363	346	1.59
25	B_2g	1009	960	0.00
26	B_2g	902	858	0.00
27	B_2g	779	741	0.00
28	B_2g	479	456	0.00
29	B_2u	3237	3081	38.29
30	B_2u	3209	3055	0.52
31	B_2u	1574	1498	8.10
32	B_2u	1426	1357	0.86
33	B_2u	1250	1190	1.40
34	B_2u	1179	1123	0.92
35	B_2u	1051	1001	9.80
36	B_2u	632	602	3.57
37	B_3g	3224	3069	0.00
38	B_3g	3205	3051	0.00
39	B_3g	1706	1624	0.00
40	B_3g	1506	1433	0.00
41	B_3g	1275	1213	0.00
42	B_3g	1180	1123	0.00
43	B_3g	949	904	0.00
44	B_3g	517	493	0.00
45	B_3u	988	941	4.76
46	B_3u	806	767	138.33
47	B_3u	489	465	24.58
48	B_3u	175	167	3.01

Unscaled Zero Point Vibrational Energy (zpe) 32638.6 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 31065.4 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 mPW1PW91/6-31+G**

A	B	C
0.10446	0.04122	0.02956

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.241	1.399
C2	2.428	0.707
C3	2.428	-0.707
C4	1.241	-1.399
C5	-1.241	-1.399
C6	-2.428	-0.707
C7	-2.428	0.707
C8	-1.241	1.399
C9	0.000	0.714
C10	0.000	-0.714
H11	1.239	2.485
H12	3.371	1.244
H13	3.371	-1.244
H14	1.239	-2.485
H15	-1.239	-2.485
H16	-3.371	-1.244
H17	-3.371	1.244
H18	-1.239	2.485

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3739	2.4177	2.7990	3.7415	4.2311	3.7342	2.4828	1.4180	2.4512	1.0860	2.1352	3.3942	3.8849	4.6094	5.3160	4.6149	2.7080
C2	1.3739		1.4139	2.4177	4.2311	5.0577	4.8561	3.7342	2.4280	2.8133	2.1392	1.0849	2.1665	3.4065	4.8622	6.1182	5.8237	4.0758
C3	2.4177	1.4139		1.3739	3.7342	4.8561	5.0577	4.2311	2.8133	2.4280	3.4065	2.1665	1.0849	2.1392	4.0758	5.8237	6.1182	4.8622
C4	2.7990	2.4177	1.3739		2.4828	3.7342	4.2311	3.7415	2.4512	1.4180	3.8849	3.3942	2.1352	1.0860	2.7080	4.6149	5.3160	4.6094
C5	3.7415	4.2311	3.7342	2.4828		1.3739	2.4177	2.7990	2.4512	1.4180	4.6094	5.3160	4.6149	2.7080	1.0860	2.1352	3.3942	3.8849
C6	4.2311	5.0577	4.8561	3.7342	1.3739		1.4139	2.4177	2.8133	2.4280	4.8622	6.1182	5.8237	4.0758	2.1392	1.0849	2.1665	3.4065
C7	3.7342	4.8561	5.0577	4.2311	2.4177	1.4139		1.3739	2.4280	2.8133	4.0758	5.8237	6.1182	4.8622	3.4065	2.1665	1.0849	2.1392
C8	2.4828	3.7342	4.2311	3.7415	2.7990	2.4177	1.3739		1.4180	2.4512	2.7080	4.6149	5.3160	4.6094	3.8849	3.3942	2.1352	1.0860
C9	1.4180	2.4280	2.8133	2.4512	2.4512	2.8133	2.4280	1.4180		1.4282	2.1618	3.4122	3.8982	3.4312	3.4312	3.8982	3.4122	2.1618
C10	2.4512	2.8133	2.4280	1.4180	1.4180	2.4280	2.8133	2.4512	1.4282		3.4312	3.8982	3.4122	2.1618	2.1618	3.4122	3.8982	3.4312
H11	1.0860	2.1392	3.4065	3.8849	4.6094	4.8622	4.0758	2.7080	2.1618	3.4312		2.4669	4.2953	4.9709	5.5546	5.9296	4.7745	2.4786
H12	2.1352	1.0849	2.1665	3.3942	5.3160	6.1182	5.8237	4.6149	3.4122	3.8982	2.4669		2.4873	4.2953	5.9296	7.1860	6.7418	4.7745
H13	3.3942	2.1665	1.0849	2.1352	4.6149	5.8237	6.1182	5.3160	3.8982	3.4122	4.2953	2.4873		2.4669	4.7745	6.7418	7.1860	5.9296
H14	3.8849	3.4065	2.1392	1.0860	2.7080	4.0758	4.8622	4.6094	3.4312	2.1618	4.9709	4.2953	2.4669		2.4786	4.7745	5.9296	5.5546
H15	4.6094	4.8622	4.0758	2.7080	1.0860	2.1392	3.4065	3.8849	3.4312	2.1618	5.5546	5.9296	4.7745	2.4786		2.4669	4.2953	4.9709
H16	5.3160	6.1182	5.8237	4.6149	2.1352	1.0849	2.1665	3.3942	3.8982	3.4122	5.9296	7.1860	6.7418	4.7745	2.4669		2.4873	4.2953
H17	4.6149	5.8237	6.1182	5.3160	3.3942	2.1665	1.0849	2.1352	3.4122	3.8982	4.7745	6.7418	7.1860	5.9296	4.2953	2.4873		2.4669
H18	2.7080	4.0758	4.8622	4.6094	3.8849	3.4065	2.1392	1.0860	2.1618	3.4312	2.4786	4.7745	5.9296	5.5546	4.9709	4.2953	2.4669

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.269	C1	C2	H12	120.081
C1	C9	C8	122.195	C1	C9	C10	118.903
C2	C1	C9	120.828	C2	C1	H11	120.380
C2	C3	C4	120.269	C2	C3	H13	119.650
C3	C2	H12	119.650	C3	C4	C10	120.828
C3	C4	H14	120.380	C4	C3	H13	120.081
C4	C10	C5	122.195	C4	C10	C9	118.903
C5	C6	C7	120.269	C5	C6	H16	120.081
C5	C10	C9	118.903	C6	C5	C10	120.828
C6	C5	H15	120.380	C6	C7	C8	120.269
C6	C7	H17	119.650	C7	C6	H16	119.650
C7	C8	C9	120.828	C7	C8	H18	120.380
C8	C7	H17	120.081	C8	C9	C10	118.903
C9	C1	H11	118.792	C9	C8	H18	118.792
C10	C4	H14	118.792	C10	C5	H15	118.792

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.204
2	C	-0.169
3	C	-0.169
4	C	-0.204
5	C	-0.204
6	C	-0.169
7	C	-0.169
8	C	-0.204
9	C	0.110
10	C	0.110
11	H	0.158
12	H	0.160
13	H	0.160
14	H	0.158
15	H	0.158
16	H	0.160
17	H	0.160
18	H	0.158

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	-64.411	0.000	0.000
y	0.000	-50.957	0.000
z	0.000	0.000	-51.111

Traceless
	x	y	z
x	-13.376	0.000	0.000
y	0.000	6.804	0.000
z	0.000	0.000	6.573

Polar
3z²-r²	13.145
x²-y²	-13.453
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	8.842	0.000	0.000
y	0.000	24.394	0.000
z	0.000	0.000	17.592

<r²> (average value of r²) Å²

<r²>	360.746
(<r²>)^1/2	18.993

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: mPW1PW91/6-31+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: mPW1PW91/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)