CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-613.931352
Energy at 298.15K
HF Energy	-611.805996
Nuclear repulsion energy	959.332241

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 QCISD/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at QCISD/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	0.000	-0.722
C3	1.238	1.438
C4	-1.238	1.438
C5	-1.238	-1.438
C6	1.238	-1.438
C7	1.218	2.849
C8	-1.218	2.849
C9	-1.218	-2.849
C10	1.218	-2.849
C11	2.483	0.684
C12	-2.483	0.684
C13	-2.483	-0.684
C14	2.483	-0.684
C15	0.000	3.546
C16	0.000	-3.546
H17	3.428	1.240
H18	-3.428	1.240
H19	-3.428	-1.240
H20	3.428	-1.240
H21	2.168	3.398
H22	-2.168	3.398
H23	-2.168	-3.398
H24	2.168	-3.398
H25	0.000	4.642
H26	0.000	-4.642

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	C13	C14	C15	C16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.4441	1.4300	1.4300	2.4894	2.4894	2.4510	2.4510	3.7729	3.7729	2.4828	2.4828	2.8528	2.8528	2.8243	4.2683	3.4665	3.4665	3.9493	3.9493	3.4435	3.4435	4.6552	4.6552	3.9202	5.3642
C2	1.4441		2.4894	2.4894	1.4300	1.4300	3.7729	3.7729	2.4510	2.4510	2.8528	2.8528	2.4828	2.4828	4.2683	2.8243	3.9493	3.9493	3.4665	3.4665	4.6552	4.6552	3.4435	3.4435	5.3642	3.9202
C3	1.4300	2.4894		2.4760	3.7946	2.8755	1.4111	2.8328	4.9404	4.2865	1.4552	3.7962	4.2828	2.4594	2.4451	5.1355	2.1985	4.6698	5.3793	3.4589	2.1693	3.9293	5.9144	4.9241	3.4353	6.2047
C4	1.4300	2.4894	2.4760		2.8755	3.7946	2.8328	1.4111	4.2865	4.9404	3.7962	1.4552	2.4594	4.2828	2.4451	5.1355	4.6698	2.1985	3.4589	5.3793	3.9293	2.1693	4.9241	5.9144	3.4353	6.2047
C5	2.4894	1.4300	3.7946	2.8755		2.4760	4.9404	4.2865	1.4111	2.8328	4.2828	2.4594	1.4552	3.7962	5.1355	2.4451	5.3793	3.4589	2.1985	4.6698	5.9144	4.9241	2.1693	3.9293	6.2047	3.4353
C6	2.4894	1.4300	2.8755	3.7946	2.4760		4.2865	4.9404	2.8328	1.4111	2.4594	4.2828	3.7962	1.4552	5.1355	2.4451	3.4589	5.3793	4.6698	2.1985	4.9241	5.9144	3.9293	2.1693	6.2047	3.4353
C7	2.4510	3.7729	1.4111	2.8328	4.9404	4.2865		2.4367	6.1966	5.6974	2.5072	4.2877	5.1160	3.7516	1.4039	6.5100	2.7330	4.9166	6.1888	4.6473	1.0965	3.4301	7.1051	6.3182	2.1682	7.5893
C8	2.4510	3.7729	2.8328	1.4111	4.2865	4.9404	2.4367		5.6974	6.1966	4.2877	2.5072	3.7516	5.1160	1.4039	6.5100	4.9166	2.7330	4.6473	6.1888	3.4301	1.0965	6.3182	7.1051	2.1682	7.5893
C9	3.7729	2.4510	4.9404	4.2865	1.4111	2.8328	6.1966	5.6974		2.4367	5.1160	3.7516	2.5072	4.2877	6.5100	1.4039	6.1888	4.6473	2.7330	4.9166	7.1051	6.3182	1.0965	3.4301	7.5893	2.1682
C10	3.7729	2.4510	4.2865	4.9404	2.8328	1.4111	5.6974	6.1966	2.4367		3.7516	5.1160	4.2877	2.5072	6.5100	1.4039	4.6473	6.1888	4.9166	2.7330	6.3182	7.1051	3.4301	1.0965	7.5893	2.1682
C11	2.4828	2.8528	1.4552	3.7962	4.2828	2.4594	2.5072	4.2877	5.1160	3.7516		4.9650	5.1498	1.3671	3.7892	4.9045	1.0966	5.9362	6.2152	2.1430	2.7325	5.3842	6.1871	4.0935	4.6727	5.8759
C12	2.4828	2.8528	3.7962	1.4552	2.4594	4.2828	4.2877	2.5072	3.7516	5.1160	4.9650		1.3671	5.1498	3.7892	4.9045	5.9362	1.0966	2.1430	6.2152	5.3842	2.7325	4.0935	6.1871	4.6727	5.8759
C13	2.8528	2.4828	4.2828	2.4594	1.4552	3.7962	5.1160	3.7516	2.5072	4.2877	5.1498	1.3671		4.9650	4.9045	3.7892	6.2152	2.1430	1.0966	5.9362	6.1871	4.0935	2.7325	5.3842	5.8759	4.6727
C14	2.8528	2.4828	2.4594	4.2828	3.7962	1.4552	3.7516	5.1160	4.2877	2.5072	1.3671	5.1498	4.9650		4.9045	3.7892	2.1430	6.2152	5.9362	1.0966	4.0935	6.1871	5.3842	2.7325	5.8759	4.6727
C15	2.8243	4.2683	2.4451	2.4451	5.1355	5.1355	1.4039	1.4039	6.5100	6.5100	3.7892	3.7892	4.9045	4.9045		7.0926	4.1313	4.1313	5.8869	5.8869	2.1726	2.1726	7.2745	7.2745	1.0959	8.1885
C16	4.2683	2.8243	5.1355	5.1355	2.4451	2.4451	6.5100	6.5100	1.4039	1.4039	4.9045	4.9045	3.7892	3.7892	7.0926		5.8869	5.8869	4.1313	4.1313	7.2745	7.2745	2.1726	2.1726	8.1885	1.0959
H17	3.4665	3.9493	2.1985	4.6698	5.3793	3.4589	2.7330	4.9166	6.1888	4.6473	1.0966	5.9362	6.2152	2.1430	4.1313	5.8869		6.8552	7.2899	2.4797	2.4989	5.9968	7.2672	4.8058	4.8295	6.8078
H18	3.4665	3.9493	4.6698	2.1985	3.4589	5.3793	4.9166	2.7330	4.6473	6.1888	5.9362	1.0966	2.1430	6.2152	4.1313	5.8869	6.8552		2.4797	7.2899	5.9968	2.4989	4.8058	7.2672	4.8295	6.8078
H19	3.9493	3.4665	5.3793	3.4589	2.1985	4.6698	6.1888	4.6473	2.7330	4.9166	6.2152	2.1430	1.0966	5.9362	5.8869	4.1313	7.2899	2.4797		6.8552	7.2672	4.8058	2.4989	5.9968	6.8078	4.8295
H20	3.9493	3.4665	3.4589	5.3793	4.6698	2.1985	4.6473	6.1888	4.9166	2.7330	2.1430	6.2152	5.9362	1.0966	5.8869	4.1313	2.4797	7.2899	6.8552		4.8058	7.2672	5.9968	2.4989	6.8078	4.8295
H21	3.4435	4.6552	2.1693	3.9293	5.9144	4.9241	1.0965	3.4301	7.1051	6.3182	2.7325	5.3842	6.1871	4.0935	2.1726	7.2745	2.4989	5.9968	7.2672	4.8058		4.3350	8.0605	6.7956	2.4993	8.3270
H22	3.4435	4.6552	3.9293	2.1693	4.9241	5.9144	3.4301	1.0965	6.3182	7.1051	5.3842	2.7325	4.0935	6.1871	2.1726	7.2745	5.9968	2.4989	4.8058	7.2672	4.3350		6.7956	8.0605	2.4993	8.3270
H23	4.6552	3.4435	5.9144	4.9241	2.1693	3.9293	7.1051	6.3182	1.0965	3.4301	6.1871	4.0935	2.7325	5.3842	7.2745	2.1726	7.2672	4.8058	2.4989	5.9968	8.0605	6.7956		4.3350	8.3270	2.4993
H24	4.6552	3.4435	4.9241	5.9144	3.9293	2.1693	6.3182	7.1051	3.4301	1.0965	4.0935	6.1871	5.3842	2.7325	7.2745	2.1726	4.8058	7.2672	5.9968	2.4989	6.7956	8.0605	4.3350		8.3270	2.4993
H25	3.9202	5.3642	3.4353	3.4353	6.2047	6.2047	2.1682	2.1682	7.5893	7.5893	4.6727	4.6727	5.8759	5.8759	1.0959	8.1885	4.8295	4.8295	6.8078	6.8078	2.4993	2.4993	8.3270	8.3270		9.2844
H26	5.3642	3.9202	6.2047	6.2047	3.4353	3.4353	7.5893	7.5893	2.1682	2.1682	5.8759	5.8759	4.6727	4.6727	8.1885	1.0959	6.8078	6.8078	4.8295	4.8295	8.3270	8.3270	2.4993	2.4993	9.2844

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.033	C1	C2	C6	120.033
C1	C3	C7	119.235	C1	C3	C11	118.750
C1	C4	C8	119.235	C1	C4	C12	118.750
C2	C1	C3	120.033	C2	C1	C4	120.033
C2	C5	C9	119.235	C2	C5	C13	118.750
C2	C6	C10	119.235	C2	C6	C14	118.750
C3	C1	C4	119.934	C3	C7	C15	120.591
C3	C7	H21	119.251	C3	C11	C14	121.217
C3	C11	H17	118.300	C4	C8	C15	120.591
C4	C8	H22	119.251	C4	C12	C13	121.217
C4	C12	H18	118.300	C5	C2	C6	119.934
C5	C9	C16	120.591	C5	C9	H23	119.251
C5	C13	C12	121.217	C5	C13	H19	118.300
C6	C10	C16	120.591	C6	C10	H24	119.251
C6	C14	C11	121.217	C6	C14	H20	118.300
C7	C3	C11	122.015	C7	C15	C8	120.412
C7	C15	H25	119.794	C8	C4	C12	122.015
C8	C15	H25	119.794	C9	C5	C13	122.015
C9	C16	C10	120.412	C9	C16	H26	119.794
C10	C6	C14	122.015	C10	C16	H26	119.794
C11	C14	H20	120.483	C12	C13	H19	120.483
C13	C12	H18	120.483	C14	C11	H17	120.483
C15	C7	H21	120.158	C15	C8	H22	120.158
C16	C9	H23	120.158	C16	C10	H24	120.158

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: QCISD/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 C16H10 (Pyrene)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)