CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-385.051558
Energy at 298.15K
HF Energy	-383.486585
Nuclear repulsion energy	458.492666

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 MP2/Def2TZVPP

Rotational Constants (cm^-1) from geometry optimized at MP2/Def2TZVPP

A	B	C
0.10442	0.04132	0.02960

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.237	1.400
C2	2.426	0.706
C3	2.426	-0.706
C4	1.237	-1.400
C5	-1.237	-1.400
C6	-2.426	-0.706
C7	-2.426	0.706
C8	-1.237	1.400
C9	0.000	0.715
C10	0.000	-0.715
H11	1.234	2.484
H12	3.365	1.241
H13	3.365	-1.241
H14	1.234	-2.484
H15	-1.234	-2.484
H16	-3.365	-1.241
H17	-3.365	1.241
H18	-1.234	2.484

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3766	2.4182	2.8009	3.7376	4.2255	3.7285	2.4748	1.4147	2.4505	1.0831	2.1337	3.3922	3.8840	4.6039	5.3069	4.6053	2.6987
C2	1.3766		1.4113	2.4182	4.2255	5.0526	4.8515	3.7285	2.4258	2.8110	2.1401	1.0815	2.1619	3.4044	4.8547	6.1095	5.8156	4.0692
C3	2.4182	1.4113		1.3766	3.7285	4.8515	5.0526	4.2255	2.8110	2.4258	3.4044	2.1619	1.0815	2.1401	4.0692	5.8156	6.1095	4.8547
C4	2.8009	2.4182	1.3766		2.4748	3.7285	4.2255	3.7376	2.4505	1.4147	3.8840	3.3922	2.1337	1.0831	2.6987	4.6053	5.3069	4.6039
C5	3.7376	4.2255	3.7285	2.4748		1.3766	2.4182	2.8009	2.4505	1.4147	4.6039	5.3069	4.6053	2.6987	1.0831	2.1337	3.3922	3.8840
C6	4.2255	5.0526	4.8515	3.7285	1.3766		1.4113	2.4182	2.8110	2.4258	4.8547	6.1095	5.8156	4.0692	2.1401	1.0815	2.1619	3.4044
C7	3.7285	4.8515	5.0526	4.2255	2.4182	1.4113		1.3766	2.4258	2.8110	4.0692	5.8156	6.1095	4.8547	3.4044	2.1619	1.0815	2.1401
C8	2.4748	3.7285	4.2255	3.7376	2.8009	2.4182	1.3766		1.4147	2.4505	2.6987	4.6053	5.3069	4.6039	3.8840	3.3922	2.1337	1.0831
C9	1.4147	2.4258	2.8110	2.4505	2.4505	2.8110	2.4258	1.4147		1.4293	2.1570	3.4061	3.8924	3.4282	3.4282	3.8924	3.4061	2.1570
C10	2.4505	2.8110	2.4258	1.4147	1.4147	2.4258	2.8110	2.4505	1.4293		3.4282	3.8924	3.4061	2.1570	2.1570	3.4061	3.8924	3.4282
H11	1.0831	2.1401	3.4044	3.8840	4.6039	4.8547	4.0692	2.6987	2.1570	3.4282		2.4663	4.2913	4.9670	5.5468	5.9188	4.7644	2.4690
H12	2.1337	1.0815	2.1619	3.3922	5.3069	6.1095	5.8156	4.6053	3.4061	3.8924	2.4663		2.4829	4.2913	5.9188	7.1737	6.7303	4.7644
H13	3.3922	2.1619	1.0815	2.1337	4.6053	5.8156	6.1095	5.3069	3.8924	3.4061	4.2913	2.4829		2.4663	4.7644	6.7303	7.1737	5.9188
H14	3.8840	3.4044	2.1401	1.0831	2.6987	4.0692	4.8547	4.6039	3.4282	2.1570	4.9670	4.2913	2.4663		2.4690	4.7644	5.9188	5.5468
H15	4.6039	4.8547	4.0692	2.6987	1.0831	2.1401	3.4044	3.8840	3.4282	2.1570	5.5468	5.9188	4.7644	2.4690		2.4663	4.2913	4.9670
H16	5.3069	6.1095	5.8156	4.6053	2.1337	1.0815	2.1619	3.3922	3.8924	3.4061	5.9188	7.1737	6.7303	4.7644	2.4663		2.4829	4.2913
H17	4.6053	5.8156	6.1095	5.3069	3.3922	2.1619	1.0815	2.1337	3.4061	3.8924	4.7644	6.7303	7.1737	5.9188	4.2913	2.4829		2.4663
H18	2.6987	4.0692	4.8547	4.6039	3.8840	3.4044	2.1401	1.0831	2.1570	3.4282	2.4690	4.7644	5.9188	5.5468	4.9670	4.2913	2.4663

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.315	C1	C2	H12	119.984
C1	C9	C8	122.007	C1	C9	C10	118.996
C2	C1	C9	120.689	C2	C1	H11	120.470
C2	C3	C4	120.315	C2	C3	H13	119.701
C3	C2	H12	119.701	C3	C4	C10	120.689
C3	C4	H14	120.470	C4	C3	H13	119.984
C4	C10	C5	122.007	C4	C10	C9	118.996
C5	C6	C7	120.315	C5	C6	H16	119.984
C5	C10	C9	118.996	C6	C5	C10	120.689
C6	C5	H15	120.470	C6	C7	C8	120.315
C6	C7	H17	119.701	C7	C6	H16	119.701
C7	C8	C9	120.689	C7	C8	H18	120.470
C8	C7	H17	119.984	C8	C9	C10	118.996
C9	C1	H11	118.841	C9	C8	H18	118.841
C10	C4	H14	118.841	C10	C5	H15	118.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)