CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-385.531523
Energy at 298.15K
HF Energy	-385.074407
Nuclear repulsion energy	455.897936

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 B2PLYP=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/aug-cc-pVDZ

A	B	C
0.10333	0.04083	0.02926

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

Geometric Data calculated at B2PLYP=FULL/aug-cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	1.247	1.408
C2	2.440	0.710
C3	2.440	-0.710
C4	1.247	-1.408
C5	-1.247	-1.408
C6	-2.440	-0.710
C7	-2.440	0.710
C8	-1.247	1.408
C9	0.000	0.718
C10	0.000	-0.718
H11	1.245	2.499
H12	3.388	1.249
H13	3.388	-1.249
H14	1.245	-2.499
H15	-1.245	-2.499
H16	-3.388	-1.249
H17	-3.388	1.249
H18	-1.245	2.499

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3820	2.4310	2.8151	3.7606	4.2518	3.7521	2.4935	1.4248	2.4640	1.0910	2.1470	3.4120	3.9061	4.6332	5.3420	4.6373	2.7202
C2	1.3820		1.4208	2.4310	4.2518	5.0826	4.8800	3.7521	2.4400	2.8273	2.1507	1.0902	2.1767	3.4243	4.8864	6.1484	5.8527	4.0960
C3	2.4310	1.4208		1.3820	3.7521	4.8800	5.0826	4.2518	2.8273	2.4400	3.4243	2.1767	1.0902	2.1507	4.0960	5.8527	6.1484	4.8864
C4	2.8151	2.4310	1.3820		2.4935	3.7521	4.2518	3.7606	2.4640	1.4248	3.9061	3.4120	2.1470	1.0910	2.7202	4.6373	5.3420	4.6332
C5	3.7606	4.2518	3.7521	2.4935		1.3820	2.4310	2.8151	2.4640	1.4248	4.6332	5.3420	4.6373	2.7202	1.0910	2.1470	3.4120	3.9061
C6	4.2518	5.0826	4.8800	3.7521	1.3820		1.4208	2.4310	2.8273	2.4400	4.8864	6.1484	5.8527	4.0960	2.1507	1.0902	2.1767	3.4243
C7	3.7521	4.8800	5.0826	4.2518	2.4310	1.4208		1.3820	2.4400	2.8273	4.0960	5.8527	6.1484	4.8864	3.4243	2.1767	1.0902	2.1507
C8	2.4935	3.7521	4.2518	3.7606	2.8151	2.4310	1.3820		1.4248	2.4640	2.7202	4.6373	5.3420	4.6332	3.9061	3.4120	2.1470	1.0910
C9	1.4248	2.4400	2.8273	2.4640	2.4640	2.8273	2.4400	1.4248		1.4356	2.1729	3.4293	3.9174	3.4489	3.4489	3.9174	3.4293	2.1729
C10	2.4640	2.8273	2.4400	1.4248	1.4248	2.4400	2.8273	2.4640	1.4356		3.4489	3.9174	3.4293	2.1729	2.1729	3.4293	3.9174	3.4489
H11	1.0910	2.1507	3.4243	3.9061	4.6332	4.8864	4.0960	2.7202	2.1729	3.4489		2.4805	4.3170	4.9972	5.5832	5.9589	4.7985	2.4901
H12	2.1470	1.0902	2.1767	3.4120	5.3420	6.1484	5.8527	4.6373	3.4293	3.9174	2.4805		2.4980	4.3170	5.9589	7.2216	6.7757	4.7985
H13	3.4120	2.1767	1.0902	2.1470	4.6373	5.8527	6.1484	5.3420	3.9174	3.4293	4.3170	2.4980		2.4805	4.7985	6.7757	7.2216	5.9589
H14	3.9061	3.4243	2.1507	1.0910	2.7202	4.0960	4.8864	4.6332	3.4489	2.1729	4.9972	4.3170	2.4805		2.4901	4.7985	5.9589	5.5832
H15	4.6332	4.8864	4.0960	2.7202	1.0910	2.1507	3.4243	3.9061	3.4489	2.1729	5.5832	5.9589	4.7985	2.4901		2.4805	4.3170	4.9972
H16	5.3420	6.1484	5.8527	4.6373	2.1470	1.0902	2.1767	3.4120	3.9174	3.4293	5.9589	7.2216	6.7757	4.7985	2.4805		2.4980	4.3170
H17	4.6373	5.8527	6.1484	5.3420	3.4120	2.1767	1.0902	2.1470	3.4293	3.9174	4.7985	6.7757	7.2216	5.9589	4.3170	2.4980		2.4805
H18	2.7202	4.0960	4.8864	4.6332	3.9061	3.4243	2.1507	1.0910	2.1729	3.4489	2.4901	4.7985	5.9589	5.5832	4.9972	4.3170	2.4805

picture of naphthalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.294	C1	C2	H12	120.100
C1	C9	C8	122.094	C1	C9	C10	118.953
C2	C1	C9	120.753	C2	C1	H11	120.382
C2	C3	C4	120.294	C2	C3	H13	119.606
C3	C2	H12	119.606	C3	C4	C10	120.753
C3	C4	H14	120.382	C4	C3	H13	120.100
C4	C10	C5	122.094	C4	C10	C9	118.953
C5	C6	C7	120.294	C5	C6	H16	120.100
C5	C10	C9	118.953	C6	C5	C10	120.753
C6	C5	H15	120.382	C6	C7	C8	120.294
C6	C7	H17	119.606	C7	C6	H16	119.606
C7	C8	C9	120.753	C7	C8	H18	120.382
C8	C7	H17	120.100	C8	C9	C10	118.953
C9	C1	H11	118.865	C9	C8	H18	118.865
C10	C4	H14	118.865	C10	C5	H15	118.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₈ (naphthalene)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

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All results from a given calculation for C10H8 (naphthalene)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₈ (naphthalene)