CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G**

	hartrees
Energy at 0K	-385.886485
Energy at 298.15K	-385.894946
HF Energy	-385.886485
Nuclear repulsion energy	459.289582

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 mPW1PW91/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3220	3080	0.00
2	A_g	3195	3056	0.00
3	A_g	1644	1573	0.00
4	A_g	1498	1433	0.00
5	A_g	1435	1373	0.00
6	A_g	1187	1135	0.00
7	A_g	1058	1012	0.00
8	A_g	783	749	0.00
9	A_g	522	499	0.00
10	A_u	1003	960	0.00
11	A_u	856	819	0.00
12	A_u	639	611	0.00
13	A_u	186	178	0.00
14	B_1g	968	926	0.00
15	B_1g	734	702	0.00
16	B_1g	397	379	0.00
17	B_1u	3207	3068	53.13
18	B_1u	3189	3051	4.71
19	B_1u	1665	1593	4.61
20	B_1u	1422	1360	6.32
21	B_1u	1293	1237	6.81
22	B_1u	1156	1106	6.03
23	B_1u	811	776	0.18
24	B_1u	364	348	1.44
25	B_2g	1009	966	0.00
26	B_2g	903	864	0.00
27	B_2g	790	756	0.00
28	B_2g	480	459	0.00
29	B_2u	3219	3079	39.84
30	B_2u	3192	3054	0.88
31	B_2u	1569	1501	9.35
32	B_2u	1415	1353	1.76
33	B_2u	1246	1192	1.67
34	B_2u	1173	1122	0.95
35	B_2u	1049	1003	8.06
36	B_2u	633	606	3.62
37	B_3g	3206	3067	0.00
38	B_3g	3188	3050	0.00
39	B_3g	1702	1628	0.00
40	B_3g	1503	1438	0.00
41	B_3g	1273	1218	0.00
42	B_3g	1177	1126	0.00
43	B_3g	952	910	0.00
44	B_3g	519	496	0.00
45	B_3u	985	943	2.97
46	B_3u	806	771	119.39
47	B_3u	489	468	24.56
48	B_3u	174	167	2.88

Unscaled Zero Point Vibrational Energy (zpe) 32538.8 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 31129.9 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 mPW1PW91/6-311G**

A	B	C
0.10493	0.04142	0.02970

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

Geometric Data calculated at mPW1PW91/6-311G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.239	1.396
C2	2.422	0.705
C3	2.422	-0.705
C4	1.239	-1.396
C5	-1.239	-1.396
C6	-2.422	-0.705
C7	-2.422	0.705
C8	-1.239	1.396
C9	0.000	0.712
C10	0.000	-0.712
H11	1.236	2.481
H12	3.364	1.240
H13	3.364	-1.240
H14	1.236	-2.481
H15	-1.236	-2.481
H16	-3.364	-1.240
H17	-3.364	1.240
H18	-1.236	2.481

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3697	2.4115	2.7925	3.7335	4.2211	3.7253	2.4780	1.4152	2.4458	1.0846	2.1307	3.3864	3.8771	4.5998	5.3047	4.6057	2.7023
C2	1.3697		1.4107	2.4115	4.2211	5.0446	4.8434	3.7253	2.4217	2.8062	2.1349	1.0836	2.1620	3.3996	4.8509	6.1041	5.8104	4.0659
C3	2.4115	1.4107		1.3697	3.7253	4.8434	5.0446	4.2211	2.8062	2.4217	3.3996	2.1620	1.0836	2.1349	4.0659	5.8104	6.1041	4.8509
C4	2.7925	2.4115	1.3697		2.4780	3.7253	4.2211	3.7335	2.4458	1.4152	3.8771	3.3864	2.1307	1.0846	2.7023	4.6057	5.3047	4.5998
C5	3.7335	4.2211	3.7253	2.4780		1.3697	2.4115	2.7925	2.4458	1.4152	4.5998	5.3047	4.6057	2.7023	1.0846	2.1307	3.3864	3.8771
C6	4.2211	5.0446	4.8434	3.7253	1.3697		1.4107	2.4115	2.8062	2.4217	4.8509	6.1041	5.8104	4.0659	2.1349	1.0836	2.1620	3.3996
C7	3.7253	4.8434	5.0446	4.2211	2.4115	1.4107		1.3697	2.4217	2.8062	4.0659	5.8104	6.1041	4.8509	3.3996	2.1620	1.0836	2.1349
C8	2.4780	3.7253	4.2211	3.7335	2.7925	2.4115	1.3697		1.4152	2.4458	2.7023	4.6057	5.3047	4.5998	3.8771	3.3864	2.1307	1.0846
C9	1.4152	2.4217	2.8062	2.4458	2.4458	2.8062	2.4217	1.4152		1.4250	2.1575	3.4052	3.8898	3.4242	3.4242	3.8898	3.4052	2.1575
C10	2.4458	2.8062	2.4217	1.4152	1.4152	2.4217	2.8062	2.4458	1.4250		3.4242	3.8898	3.4052	2.1575	2.1575	3.4052	3.8898	3.4242
H11	1.0846	2.1349	3.3996	3.8771	4.5998	4.8509	4.0659	2.7023	2.1575	3.4242		2.4630	4.2867	4.9617	5.5435	5.9168	4.7644	2.4722
H12	2.1307	1.0836	2.1620	3.3864	5.3047	6.1041	5.8104	4.6057	3.4052	3.8898	2.4630		2.4809	4.2867	5.9168	7.1708	6.7280	4.7644
H13	3.3864	2.1620	1.0836	2.1307	4.6057	5.8104	6.1041	5.3047	3.8898	3.4052	4.2867	2.4809		2.4630	4.7644	6.7280	7.1708	5.9168
H14	3.8771	3.3996	2.1349	1.0846	2.7023	4.0659	4.8509	4.5998	3.4242	2.1575	4.9617	4.2867	2.4630		2.4722	4.7644	5.9168	5.5435
H15	4.5998	4.8509	4.0659	2.7023	1.0846	2.1349	3.3996	3.8771	3.4242	2.1575	5.5435	5.9168	4.7644	2.4722		2.4630	4.2867	4.9617
H16	5.3047	6.1041	5.8104	4.6057	2.1307	1.0836	2.1620	3.3864	3.8898	3.4052	5.9168	7.1708	6.7280	4.7644	2.4630		2.4809	4.2867
H17	4.6057	5.8104	6.1041	5.3047	3.3864	2.1620	1.0836	2.1307	3.4052	3.8898	4.7644	6.7280	7.1708	5.9168	4.2867	2.4809		2.4630
H18	2.7023	4.0659	4.8509	4.5998	3.8771	3.3996	2.1349	1.0846	2.1575	3.4242	2.4722	4.7644	5.9168	5.5435	4.9617	4.2867	2.4630

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.292	C1	C2	H12	120.119
C1	C9	C8	122.214	C1	C9	C10	118.893
C2	C1	C9	120.815	C2	C1	H11	120.446
C2	C3	C4	120.292	C2	C3	H13	119.588
C3	C2	H12	119.588	C3	C4	C10	120.815
C3	C4	H14	120.446	C4	C3	H13	120.119
C4	C10	C5	122.214	C4	C10	C9	118.893
C5	C6	C7	120.292	C5	C6	H16	120.119
C5	C10	C9	118.893	C6	C5	C10	120.815
C6	C5	H15	120.446	C6	C7	C8	120.292
C6	C7	H17	119.588	C7	C6	H16	119.588
C7	C8	C9	120.815	C7	C8	H18	120.446
C8	C7	H17	120.119	C8	C9	C10	118.893
C9	C1	H11	118.740	C9	C8	H18	118.740
C10	C4	H14	118.740	C10	C5	H15	118.740

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	C	-0.099
3	C	-0.099
4	C	-0.056
5	C	-0.056
6	C	-0.099
7	C	-0.099
8	C	-0.056
9	C	-0.077
10	C	-0.077
11	H	0.091
12	H	0.102
13	H	0.102
14	H	0.091
15	H	0.091
16	H	0.102
17	H	0.102
18	H	0.091

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	-63.714	0.000	0.000
y	0.000	-50.367	0.000
z	0.000	0.000	-50.654

Traceless
	x	y	z
x	-13.203	0.000	0.000
y	0.000	6.817	0.000
z	0.000	0.000	6.386

Polar
3z²-r²	12.771
x²-y²	-13.347
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	6.408	0.000	0.000
y	0.000	23.352	0.000
z	0.000	0.000	16.830

<r²> (average value of r²) Å²

<r²>	358.861
(<r²>)^1/2	18.944

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)