CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-385.490674
Energy at 298.15K	-385.499129
HF Energy	-385.490674
Nuclear repulsion energy	457.673922

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3229	3106	0.00
2	A_g	3202	3080	0.00
3	A_g	1651	1588	0.00
4	A_g	1492	1435	0.00
5	A_g	1450	1395	0.00
6	A_g	1172	1127	0.00
7	A_g	1058	1018	0.00
8	A_g	784	754	0.00
9	A_g	521	501	0.00
10	A_u	1003	965	0.00
11	A_u	858	826	0.00
12	A_u	640	615	0.00
13	A_u	188	181	0.00
14	B_1g	967	931	0.00
15	B_1g	734	707	0.00
16	B_1g	397	382	0.00
17	B_1u	3216	3093	45.53
18	B_1u	3196	3074	5.54
19	B_1u	1670	1607	4.05
20	B_1u	1409	1356	6.14
21	B_1u	1280	1232	6.85
22	B_1u	1147	1103	6.13
23	B_1u	807	776	0.16
24	B_1u	363	349	1.39
25	B_2g	1009	971	0.00
26	B_2g	910	875	0.00
27	B_2g	797	767	0.00
28	B_2g	482	463	0.00
29	B_2u	3228	3105	33.55
30	B_2u	3200	3078	0.67
31	B_2u	1571	1511	8.38
32	B_2u	1428	1374	1.53
33	B_2u	1246	1199	1.99
34	B_2u	1163	1119	0.79
35	B_2u	1051	1010	8.07
36	B_2u	629	605	3.61
37	B_3g	3215	3092	0.00
38	B_3g	3195	3074	0.00
39	B_3g	1709	1644	0.00
40	B_3g	1498	1441	0.00
41	B_3g	1260	1212	0.00
42	B_3g	1166	1122	0.00
43	B_3g	944	908	0.00
44	B_3g	516	496	0.00
45	B_3u	985	947	2.71
46	B_3u	806	775	89.22
47	B_3u	490	472	17.88
48	B_3u	175	168	2.16

Unscaled Zero Point Vibrational Energy (zpe) 32552.4 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 31312.1 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/cc-pVDZ

A	B	C
0.10422	0.04116	0.02950

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.242	1.400
C2	2.430	0.707
C3	2.430	-0.707
C4	1.242	-1.400
C5	-1.242	-1.400
C6	-2.430	-0.707
C7	-2.430	0.707
C8	-1.242	1.400
C9	0.000	0.715
C10	0.000	-0.715
H11	1.238	2.493
H12	3.379	1.247
H13	3.379	-1.247
H14	1.238	-2.493
H15	-1.238	-2.493
H16	-3.379	-1.247
H17	-3.379	1.247
H18	-1.238	2.493

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3750	2.4193	2.8010	3.7439	4.2337	3.7365	2.4842	1.4188	2.4530	1.0928	2.1422	3.4022	3.8938	4.6167	5.3256	4.6234	2.7105
C2	1.3750		1.4147	2.4193	4.2337	5.0610	4.8592	3.7365	2.4296	2.8152	2.1468	1.0919	2.1727	3.4151	4.8681	6.1284	5.8334	4.0796
C3	2.4193	1.4147		1.3750	3.7365	4.8592	5.0610	4.2337	2.8152	2.4296	3.4151	2.1727	1.0919	2.1468	4.0796	5.8334	6.1284	4.8681
C4	2.8010	2.4193	1.3750		2.4842	3.7365	4.2337	3.7439	2.4530	1.4188	3.8938	3.4022	2.1422	1.0928	2.7105	4.6234	5.3256	4.6167
C5	3.7439	4.2337	3.7365	2.4842		1.3750	2.4193	2.8010	2.4530	1.4188	4.6167	5.3256	4.6234	2.7105	1.0928	2.1422	3.4022	3.8938
C6	4.2337	5.0610	4.8592	3.7365	1.3750		1.4147	2.4193	2.8152	2.4296	4.8681	6.1284	5.8334	4.0796	2.1468	1.0919	2.1727	3.4151
C7	3.7365	4.8592	5.0610	4.2337	2.4193	1.4147		1.3750	2.4296	2.8152	4.0796	5.8334	6.1284	4.8681	3.4151	2.1727	1.0919	2.1468
C8	2.4842	3.7365	4.2337	3.7439	2.8010	2.4193	1.3750		1.4188	2.4530	2.7105	4.6234	5.3256	4.6167	3.8938	3.4022	2.1422	1.0928
C9	1.4188	2.4296	2.8152	2.4530	2.4530	2.8152	2.4296	1.4188		1.4295	2.1672	3.4205	3.9070	3.4388	3.4388	3.9070	3.4205	2.1672
C10	2.4530	2.8152	2.4296	1.4188	1.4188	2.4296	2.8152	2.4530	1.4295		3.4388	3.9070	3.4205	2.1672	2.1672	3.4205	3.9070	3.4388
H11	1.0928	2.1468	3.4151	3.8938	4.6167	4.8681	4.0796	2.7105	2.1672	3.4388		2.4768	4.3094	4.9866	5.5678	5.9420	4.7824	2.4767
H12	2.1422	1.0919	2.1727	3.4022	5.3256	6.1284	5.8334	4.6234	3.4205	3.9070	2.4768		2.4940	4.3094	5.9420	7.2031	6.7576	4.7824
H13	3.4022	2.1727	1.0919	2.1422	4.6234	5.8334	6.1284	5.3256	3.9070	3.4205	4.3094	2.4940		2.4768	4.7824	6.7576	7.2031	5.9420
H14	3.8938	3.4151	2.1468	1.0928	2.7105	4.0796	4.8681	4.6167	3.4388	2.1672	4.9866	4.3094	2.4768		2.4767	4.7824	5.9420	5.5678
H15	4.6167	4.8681	4.0796	2.7105	1.0928	2.1468	3.4151	3.8938	3.4388	2.1672	5.5678	5.9420	4.7824	2.4767		2.4768	4.3094	4.9866
H16	5.3256	6.1284	5.8334	4.6234	2.1422	1.0919	2.1727	3.4022	3.9070	3.4205	5.9420	7.2031	6.7576	4.7824	2.4768		2.4940	4.3094
H17	4.6234	5.8334	6.1284	5.3256	3.4022	2.1727	1.0919	2.1422	3.4205	3.9070	4.7824	6.7576	7.2031	5.9420	4.3094	2.4940		2.4768
H18	2.7105	4.0796	4.8681	4.6167	3.8938	3.4151	2.1468	1.0928	2.1672	3.4388	2.4767	4.7824	5.9420	5.5678	4.9866	4.3094	2.4768

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.271	C1	C2	H12	120.109
C1	C9	C8	122.196	C1	C9	C10	118.902
C2	C1	C9	120.827	C2	C1	H11	120.467
C2	C3	C4	120.271	C2	C3	H13	119.620
C3	C2	H12	119.620	C3	C4	C10	120.827
C3	C4	H14	120.467	C4	C3	H13	120.109
C4	C10	C5	122.196	C4	C10	C9	118.902
C5	C6	C7	120.271	C5	C6	H16	120.109
C5	C10	C9	118.902	C6	C5	C10	120.827
C6	C5	H15	120.467	C6	C7	C8	120.271
C6	C7	H17	119.620	C7	C6	H16	119.620
C7	C8	C9	120.827	C7	C8	H18	120.467
C8	C7	H17	120.109	C8	C9	C10	118.902
C9	C1	H11	118.706	C9	C8	H18	118.706
C10	C4	H14	118.706	C10	C5	H15	118.706

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	0.006
3	C	0.006
4	C	0.003
5	C	0.003
6	C	0.006
7	C	0.006
8	C	0.003
9	C	-0.005
10	C	-0.005
11	H	-0.011
12	H	0.003
13	H	0.003
14	H	-0.011
15	H	-0.011
16	H	0.003
17	H	0.003
18	H	-0.011

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	-63.293	0.000	0.000
y	0.000	-50.691	0.000
z	0.000	0.000	-51.107

Traceless
	x	y	z
x	-12.394	0.000	0.000
y	0.000	6.509	0.000
z	0.000	0.000	5.885

Polar
3z²-r²	11.770
x²-y²	-12.602
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	5.603	0.000	0.000
y	0.000	23.524	0.000
z	0.000	0.000	17.003

<r²> (average value of r²) Å²

<r²>	361.165
(<r²>)^1/2	19.004

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)