CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-385.532266
Energy at 298.15K	-385.540662
HF Energy	-385.532266
Nuclear repulsion energy	459.066688

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3216	3087	0.00
2	A_g	3190	3061	0.00
3	A_g	1645	1579	0.00
4	A_g	1504	1443	0.00
5	A_g	1436	1378	0.00
6	A_g	1190	1142	0.00
7	A_g	1060	1017	0.00
8	A_g	783	751	0.00
9	A_g	522	501	0.00
10	A_u	984	944	0.00
11	A_u	846	812	0.00
12	A_u	637	611	0.00
13	A_u	187	179	0.00
14	B_1g	947	909	0.00
15	B_1g	725	696	0.00
16	B_1g	396	380	0.00
17	B_1u	3203	3074	70.85
18	B_1u	3184	3056	8.31
19	B_1u	1668	1601	4.92
20	B_1u	1425	1368	6.19
21	B_1u	1297	1244	7.34
22	B_1u	1157	1110	6.02
23	B_1u	812	779	0.16
24	B_1u	364	349	1.41
25	B_2g	992	952	0.00
26	B_2g	895	858	0.00
27	B_2g	785	753	0.00
28	B_2g	478	458	0.00
29	B_2u	3215	3085	56.86
30	B_2u	3187	3058	1.34
31	B_2u	1573	1509	9.59
32	B_2u	1420	1363	1.99
33	B_2u	1249	1198	1.74
34	B_2u	1176	1129	0.92
35	B_2u	1050	1007	8.03
36	B_2u	634	609	3.60
37	B_3g	3202	3073	0.00
38	B_3g	3183	3054	0.00
39	B_3g	1704	1635	0.00
40	B_3g	1506	1445	0.00
41	B_3g	1276	1224	0.00
42	B_3g	1178	1131	0.00
43	B_3g	953	914	0.00
44	B_3g	518	498	0.00
45	B_3u	963	924	3.09
46	B_3u	798	766	130.38
47	B_3u	487	468	24.68
48	B_3u	173	166	3.10

Unscaled Zero Point Vibrational Energy (zpe) 32485.2 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 31172.8 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 HSEh1PBE/6-311G*

A	B	C
0.10483	0.04139	0.02967

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.239	1.397
C2	2.423	0.706
C3	2.423	-0.706
C4	1.239	-1.397
C5	-1.239	-1.397
C6	-2.423	-0.706
C7	-2.423	0.706
C8	-1.239	1.397
C9	0.000	0.713
C10	0.000	-0.713
H11	1.237	2.483
H12	3.366	1.242
H13	3.366	-1.242
H14	1.237	-2.483
H15	-1.237	-2.483
H16	-3.366	-1.242
H17	-3.366	1.242
H18	-1.237	2.483

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3705	2.4124	2.7933	3.7342	4.2223	3.7264	2.4783	1.4152	2.4467	1.0866	2.1329	3.3893	3.8799	4.6029	5.3078	4.6081	2.7043
C2	1.3705		1.4111	2.4124	4.2223	5.0465	4.8452	3.7264	2.4226	2.8074	2.1367	1.0855	2.1641	3.4020	4.8542	6.1078	5.8138	4.0688
C3	2.4124	1.4111		1.3705	3.7264	4.8452	5.0465	4.2223	2.8074	2.4226	3.4020	2.1641	1.0855	2.1367	4.0688	5.8138	6.1078	4.8542
C4	2.7933	2.4124	1.3705		2.4783	3.7264	4.2223	3.7342	2.4467	1.4152	3.8799	3.3893	2.1329	1.0866	2.7043	4.6081	5.3078	4.6029
C5	3.7342	4.2223	3.7264	2.4783		1.3705	2.4124	2.7933	2.4467	1.4152	4.6029	5.3078	4.6081	2.7043	1.0866	2.1329	3.3893	3.8799
C6	4.2223	5.0465	4.8452	3.7264	1.3705		1.4111	2.4124	2.8074	2.4226	4.8542	6.1078	5.8138	4.0688	2.1367	1.0855	2.1641	3.4020
C7	3.7264	4.8452	5.0465	4.2223	2.4124	1.4111		1.3705	2.4226	2.8074	4.0688	5.8138	6.1078	4.8542	3.4020	2.1641	1.0855	2.1367
C8	2.4783	3.7264	4.2223	3.7342	2.7933	2.4124	1.3705		1.4152	2.4467	2.7043	4.6081	5.3078	4.6029	3.8799	3.3893	2.1329	1.0866
C9	1.4152	2.4226	2.8074	2.4467	2.4467	2.8074	2.4226	1.4152		1.4262	2.1597	3.4077	3.8929	3.4275	3.4275	3.8929	3.4077	2.1597
C10	2.4467	2.8074	2.4226	1.4152	1.4152	2.4226	2.8074	2.4467	1.4262		3.4275	3.8929	3.4077	2.1597	2.1597	3.4077	3.8929	3.4275
H11	1.0866	2.1367	3.4020	3.8799	4.6029	4.8542	4.0688	2.7043	2.1597	3.4275		2.4646	4.2907	4.9666	5.5489	5.9220	4.7681	2.4745
H12	2.1329	1.0855	2.1641	3.3893	5.3078	6.1078	5.8138	4.6081	3.4077	3.8929	2.4646		2.4838	4.2907	5.9220	7.1763	6.7328	4.7681
H13	3.3893	2.1641	1.0855	2.1329	4.6081	5.8138	6.1078	5.3078	3.8929	3.4077	4.2907	2.4838		2.4646	4.7681	6.7328	7.1763	5.9220
H14	3.8799	3.4020	2.1367	1.0866	2.7043	4.0688	4.8542	4.6029	3.4275	2.1597	4.9666	4.2907	2.4646		2.4745	4.7681	5.9220	5.5489
H15	4.6029	4.8542	4.0688	2.7043	1.0866	2.1367	3.4020	3.8799	3.4275	2.1597	5.5489	5.9220	4.7681	2.4745		2.4646	4.2907	4.9666
H16	5.3078	6.1078	5.8138	4.6081	2.1329	1.0855	2.1641	3.3893	3.8929	3.4077	5.9220	7.1763	6.7328	4.7681	2.4646		2.4838	4.2907
H17	4.6081	5.8138	6.1078	5.3078	3.3893	2.1641	1.0855	2.1329	3.4077	3.8929	4.7681	6.7328	7.1763	5.9220	4.2907	2.4838		2.4646
H18	2.7043	4.0688	4.8542	4.6029	3.8799	3.4020	2.1367	1.0866	2.1597	3.4275	2.4745	4.7681	5.9220	5.5489	4.9666	4.2907	2.4646

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.283	C1	C2	H12	120.108
C1	C9	C8	122.236	C1	C9	C10	118.882
C2	C1	C9	120.835	C2	C1	H11	120.382
C2	C3	C4	120.283	C2	C3	H13	119.609
C3	C2	H12	119.609	C3	C4	C10	120.835
C3	C4	H14	120.382	C4	C3	H13	120.108
C4	C10	C5	122.236	C4	C10	C9	118.882
C5	C6	C7	120.283	C5	C6	H16	120.108
C5	C10	C9	118.882	C6	C5	C10	120.835
C6	C5	H15	120.382	C6	C7	C8	120.283
C6	C7	H17	119.609	C7	C6	H16	119.609
C7	C8	C9	120.835	C7	C8	H18	120.382
C8	C7	H17	120.108	C8	C9	C10	118.882
C9	C1	H11	118.783	C9	C8	H18	118.783
C10	C4	H14	118.783	C10	C5	H15	118.783

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.212
2	C	-0.209
3	C	-0.209
4	C	-0.212
5	C	-0.212
6	C	-0.209
7	C	-0.209
8	C	-0.212
9	C	0.029
10	C	0.029
11	H	0.203
12	H	0.203
13	H	0.203
14	H	0.203
15	H	0.203
16	H	0.203
17	H	0.203
18	H	0.203

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	-64.194	0.000	0.000
y	0.000	-50.204	0.000
z	0.000	0.000	-50.602

Traceless
	x	y	z
x	-13.791	0.000	0.000
y	0.000	7.193	0.000
z	0.000	0.000	6.598

Polar
3z²-r²	13.195
x²-y²	-13.989
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	6.247	0.000	0.000
y	0.000	23.333	0.000
z	0.000	0.000	16.792

<r²> (average value of r²) Å²

<r²>	359.214
(<r²>)^1/2	18.953

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)