CCCBDB calculation results Page

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

Energy calculated at G2

	hartrees
Energy at 0K	-385.135141
Energy at 298.15K	-385.127145
HF Energy	-383.355046
Nuclear repulsion energy	460.375891

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 HF/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G*

A	B	C
0.10415	0.04119	0.02952

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.240	1.402
C2	2.430	0.707
C3	2.430	-0.707
C4	1.240	-1.402
C5	-1.240	-1.402
C6	-2.430	-0.707
C7	-2.430	0.707
C8	-1.240	1.402
C9	0.000	0.716
C10	0.000	-0.716
H11	1.239	2.491
H12	3.374	1.245
H13	3.374	-1.245
H14	1.239	-2.491
H15	-1.239	-2.491
H16	-3.374	-1.245
H17	-3.374	1.245
H18	-1.239	2.491

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3779	2.4209	2.8040	3.7435	4.2323	3.7350	2.4802	1.4174	2.4539	1.0888	2.1398	3.4001	3.8928	4.6152	5.3196	4.6169	2.7077
C2	1.3779		1.4131	2.4209	4.2323	5.0604	4.8591	3.7350	2.4296	2.8151	2.1450	1.0873	2.1681	3.4118	4.8664	6.1230	5.8286	4.0795
C3	2.4209	1.4131		1.3779	3.7350	4.8591	5.0604	4.2323	2.8151	2.4296	3.4118	2.1681	1.0873	2.1450	4.0795	5.8286	6.1230	4.8664
C4	2.8040	2.4209	1.3779		2.4802	3.7350	4.2323	3.7435	2.4539	1.4174	3.8928	3.4001	2.1398	1.0888	2.7077	4.6169	5.3196	4.6152
C5	3.7435	4.2323	3.7350	2.4802		1.3779	2.4209	2.8040	2.4539	1.4174	4.6152	5.3196	4.6169	2.7077	1.0888	2.1398	3.4001	3.8928
C6	4.2323	5.0604	4.8591	3.7350	1.3779		1.4131	2.4209	2.8151	2.4296	4.8664	6.1230	5.8286	4.0795	2.1450	1.0873	2.1681	3.4118
C7	3.7350	4.8591	5.0604	4.2323	2.4209	1.4131		1.3779	2.4296	2.8151	4.0795	5.8286	6.1230	4.8664	3.4118	2.1681	1.0873	2.1450
C8	2.4802	3.7350	4.2323	3.7435	2.8040	2.4209	1.3779		1.4174	2.4539	2.7077	4.6169	5.3196	4.6152	3.8928	3.4001	2.1398	1.0888
C9	1.4174	2.4296	2.8151	2.4539	2.4539	2.8151	2.4296	1.4174		1.4310	2.1649	3.4154	3.9024	3.4374	3.4374	3.9024	3.4154	2.1649
C10	2.4539	2.8151	2.4296	1.4174	1.4174	2.4296	2.8151	2.4539	1.4310		3.4374	3.9024	3.4154	2.1649	2.1649	3.4154	3.9024	3.4374
H11	1.0888	2.1450	3.4118	3.8928	4.6152	4.8664	4.0795	2.7077	2.1649	3.4374		2.4720	4.3029	4.9816	5.5639	5.9361	4.7784	2.4780
H12	2.1398	1.0873	2.1681	3.4001	5.3196	6.1230	5.8286	4.6169	3.4154	3.9024	2.4720		2.4901	4.3029	5.9361	7.1930	6.7483	4.7784
H13	3.4001	2.1681	1.0873	2.1398	4.6169	5.8286	6.1230	5.3196	3.9024	3.4154	4.3029	2.4901		2.4720	4.7784	6.7483	7.1930	5.9361
H14	3.8928	3.4118	2.1450	1.0888	2.7077	4.0795	4.8664	4.6152	3.4374	2.1649	4.9816	4.3029	2.4720		2.4780	4.7784	5.9361	5.5639
H15	4.6152	4.8664	4.0795	2.7077	1.0888	2.1450	3.4118	3.8928	3.4374	2.1649	5.5639	5.9361	4.7784	2.4780		2.4720	4.3029	4.9816
H16	5.3196	6.1230	5.8286	4.6169	2.1398	1.0873	2.1681	3.4001	3.9024	3.4154	5.9361	7.1930	6.7483	4.7784	2.4720		2.4901	4.3029
H17	4.6169	5.8286	6.1230	5.3196	3.4001	2.1681	1.0873	2.1398	3.4154	3.9024	4.7784	6.7483	7.1930	5.9361	4.3029	2.4901		2.4720
H18	2.7077	4.0795	4.8664	4.6152	3.8928	3.4118	2.1450	1.0888	2.1649	3.4374	2.4780	4.7784	5.9361	5.5639	4.9816	4.3029	2.4720

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.253	C1	C2	H12	120.238
C1	C9	C8	122.065	C1	C9	C10	118.967
C2	C1	C9	120.780	C2	C1	H11	120.374
C2	C3	C4	120.253	C2	C3	H13	119.509
C3	C2	H12	119.509	C3	C4	C10	120.780
C3	C4	H14	120.374	C4	C3	H13	120.238
C4	C10	C5	122.065	C4	C10	C9	118.967
C5	C6	C7	120.253	C5	C6	H16	120.238
C5	C10	C9	118.967	C6	C5	C10	120.780
C6	C5	H15	120.374	C6	C7	C8	120.253
C6	C7	H17	119.509	C7	C6	H16	119.509
C7	C8	C9	120.780	C7	C8	H18	120.374
C8	C7	H17	120.238	C8	C9	C10	118.967
C9	C1	H11	118.846	C9	C8	H18	118.846
C10	C4	H14	118.846	C10	C5	H15	118.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: G2

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: G2

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)