CCCBDB calculation results Page

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

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-613.929364
Energy at 298.15K
HF Energy	-611.798637
Nuclear repulsion energy	965.353287

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 CCD/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31+G**

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	0.000	-0.718
C3	1.231	1.429
C4	-1.231	1.429
C5	-1.231	-1.429
C6	1.231	-1.429
C7	1.211	2.832
C8	-1.211	2.832
C9	-1.211	-2.832
C10	1.211	-2.832
C11	2.468	0.679
C12	-2.468	0.679
C13	-2.468	-0.679
C14	2.468	-0.679
C15	0.000	3.525
C16	0.000	-3.525
H17	3.403	1.228
H18	-3.403	1.228
H19	-3.403	-1.228
H20	3.403	-1.228
H21	2.148	3.376
H22	-2.148	3.376
H23	-2.148	-3.376
H24	2.148	-3.376
H25	0.000	4.607
H26	0.000	-4.607

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		1.4357	1.4220	1.4220	2.4751	2.4751	2.4364	2.4364	3.7506	3.7506	2.4688	2.4688	2.8363	2.8363	2.8070	4.2427	3.4410	3.4410	3.9200	3.9200	3.4178	3.4178	4.6234	4.6234	3.8897	5.3253
C2	1.4357		2.4751	2.4751	1.4220	1.4220	3.7506	3.7506	2.4364	2.4364	2.8363	2.8363	2.4688	2.4688	4.2427	2.8070	3.9200	3.9200	3.4410	3.4410	4.6234	4.6234	3.4178	3.4178	5.3253	3.8897
C3	1.4220	2.4751		2.4622	3.7729	2.8588	1.4027	2.8162	4.9115	4.2614	1.4471	3.7749	4.2582	2.4447	2.4303	5.1049	2.1812	4.6385	5.3420	3.4320	2.1520	3.8998	5.8748	4.8924	3.4082	6.1611
C4	1.4220	2.4751	2.4622		2.8588	3.7729	2.8162	1.4027	4.2614	4.9115	3.7749	1.4471	2.4447	4.2582	2.4303	5.1049	4.6385	2.1812	3.4320	5.3420	3.8998	2.1520	4.8924	5.8748	3.4082	6.1611
C5	2.4751	1.4220	3.7729	2.8588		2.4622	4.9115	4.2614	1.4027	2.8162	4.2582	2.4447	1.4471	3.7749	5.1049	2.4303	5.3420	3.4320	2.1812	4.6385	5.8748	4.8924	2.1520	3.8998	6.1611	3.4082
C6	2.4751	1.4220	2.8588	3.7729	2.4622		4.2614	4.9115	2.8162	1.4027	2.4447	4.2582	3.7749	1.4471	5.1049	2.4303	3.4320	5.3420	4.6385	2.1812	4.8924	5.8748	3.8998	2.1520	6.1611	3.4082
C7	2.4364	3.7506	1.4027	2.8162	4.9115	4.2614		2.4219	6.1599	5.6639	2.4932	4.2630	5.0858	3.7294	1.3952	6.4711	2.7162	4.8848	6.1458	4.6139	1.0837	3.4027	7.0587	6.2786	2.1492	7.5373
C8	2.4364	3.7506	2.8162	1.4027	4.2614	4.9115	2.4219		5.6639	6.1599	4.2630	2.4932	3.7294	5.0858	1.3952	6.4711	4.8848	2.7162	4.6139	6.1458	3.4027	1.0837	6.2786	7.0587	2.1492	7.5373
C9	3.7506	2.4364	4.9115	4.2614	1.4027	2.8162	6.1599	5.6639		2.4219	5.0858	3.7294	2.4932	4.2630	6.4711	1.3952	6.1458	4.6139	2.7162	4.8848	7.0587	6.2786	1.0837	3.4027	7.5373	2.1492
C10	3.7506	2.4364	4.2614	4.9115	2.8162	1.4027	5.6639	6.1599	2.4219		3.7294	5.0858	4.2630	2.4932	6.4711	1.3952	4.6139	6.1458	4.8848	2.7162	6.2786	7.0587	3.4027	1.0837	7.5373	2.1492
C11	2.4688	2.8363	1.4471	3.7749	4.2582	2.4447	2.4932	4.2630	5.0858	3.7294		4.9369	5.1204	1.3582	3.7672	4.8751	1.0838	5.8971	6.1734	2.1237	2.7162	5.3466	6.1447	4.0681	4.6396	5.8345
C12	2.4688	2.8363	3.7749	1.4471	2.4447	4.2582	4.2630	2.4932	3.7294	5.0858	4.9369		1.3582	5.1204	3.7672	4.8751	5.8971	1.0838	2.1237	6.1734	5.3466	2.7162	4.0681	6.1447	4.6396	5.8345
C13	2.8363	2.4688	4.2582	2.4447	1.4471	3.7749	5.0858	3.7294	2.4932	4.2630	5.1204	1.3582		4.9369	4.8751	3.7672	6.1734	2.1237	1.0838	5.8971	6.1447	4.0681	2.7162	5.3466	5.8345	4.6396
C14	2.8363	2.4688	2.4447	4.2582	3.7749	1.4471	3.7294	5.0858	4.2630	2.4932	1.3582	5.1204	4.9369		4.8751	3.7672	2.1237	6.1734	5.8971	1.0838	4.0681	6.1447	5.3466	2.7162	5.8345	4.6396
C15	2.8070	4.2427	2.4303	2.4303	5.1049	5.1049	1.3952	1.3952	6.4711	6.4711	3.7672	3.7672	4.8751	4.8751		7.0497	4.1056	4.1056	5.8454	5.8454	2.1531	2.1531	7.2277	7.2277	1.0827	8.1323
C16	4.2427	2.8070	5.1049	5.1049	2.4303	2.4303	6.4711	6.4711	1.3952	1.3952	4.8751	4.8751	3.7672	3.7672	7.0497		5.8454	5.8454	4.1056	4.1056	7.2277	7.2277	2.1531	2.1531	8.1323	1.0827
H17	3.4410	3.9200	2.1812	4.6385	5.3420	3.4320	2.7162	4.8848	6.1458	4.6139	1.0838	5.8971	6.1734	2.1237	4.1056	5.8454		6.8060	7.2356	2.4559	2.4881	5.9522	7.2120	4.7722	4.7960	6.7552
H18	3.4410	3.9200	4.6385	2.1812	3.4320	5.3420	4.8848	2.7162	4.6139	6.1458	5.8971	1.0838	2.1237	6.1734	4.1056	5.8454	6.8060		2.4559	7.2356	5.9522	2.4881	4.7722	7.2120	4.7960	6.7552
H19	3.9200	3.4410	5.3420	3.4320	2.1812	4.6385	6.1458	4.6139	2.7162	4.8848	6.1734	2.1237	1.0838	5.8971	5.8454	4.1056	7.2356	2.4559		6.8060	7.2120	4.7722	2.4881	5.9522	6.7552	4.7960
H20	3.9200	3.4410	3.4320	5.3420	4.6385	2.1812	4.6139	6.1458	4.8848	2.7162	2.1237	6.1734	5.8971	1.0838	5.8454	4.1056	2.4559	7.2356	6.8060		4.7722	7.2120	5.9522	2.4881	6.7552	4.7960
H21	3.4178	4.6234	2.1520	3.8998	5.8748	4.8924	1.0837	3.4027	7.0587	6.2786	2.7162	5.3466	6.1447	4.0681	2.1531	7.2277	2.4881	5.9522	7.2120	4.7722		4.2959	8.0033	6.7527	2.4758	8.2677
H22	3.4178	4.6234	3.8998	2.1520	4.8924	5.8748	3.4027	1.0837	6.2786	7.0587	5.3466	2.7162	4.0681	6.1447	2.1531	7.2277	5.9522	2.4881	4.7722	7.2120	4.2959		6.7527	8.0033	2.4758	8.2677
H23	4.6234	3.4178	5.8748	4.8924	2.1520	3.8998	7.0587	6.2786	1.0837	3.4027	6.1447	4.0681	2.7162	5.3466	7.2277	2.1531	7.2120	4.7722	2.4881	5.9522	8.0033	6.7527		4.2959	8.2677	2.4758
H24	4.6234	3.4178	4.8924	5.8748	3.8998	2.1520	6.2786	7.0587	3.4027	1.0837	4.0681	6.1447	5.3466	2.7162	7.2277	2.1531	4.7722	7.2120	5.9522	2.4881	6.7527	8.0033	4.2959		8.2677	2.4758
H25	3.8897	5.3253	3.4082	3.4082	6.1611	6.1611	2.1492	2.1492	7.5373	7.5373	4.6396	4.6396	5.8345	5.8345	1.0827	8.1323	4.7960	4.7960	6.7552	6.7552	2.4758	2.4758	8.2677	8.2677		9.2150
H26	5.3253	3.8897	6.1611	6.1611	3.4082	3.4082	7.5373	7.5373	2.1492	2.1492	5.8345	5.8345	4.6396	4.6396	8.1323	1.0827	6.7552	6.7552	4.7960	4.7960	8.2677	8.2677	2.4758	2.4758	9.2150

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.027	C1	C2	C6	120.027
C1	C3	C7	119.203	C1	C3	C11	118.742
C1	C4	C8	119.203	C1	C4	C12	118.742
C2	C1	C3	120.027	C2	C1	C4	120.027
C2	C5	C9	119.203	C2	C5	C13	118.742
C2	C6	C10	119.203	C2	C6	C14	118.742
C3	C1	C4	119.946	C3	C7	C15	120.602
C3	C7	H21	119.332	C3	C11	C14	121.231
C3	C11	H17	118.344	C4	C8	C15	120.602
C4	C8	H22	119.332	C4	C12	C13	121.231
C4	C12	H18	118.344	C5	C2	C6	119.946
C5	C9	C16	120.602	C5	C9	H23	119.332
C5	C13	C12	121.231	C5	C13	H19	118.344
C6	C10	C16	120.602	C6	C10	H24	119.332
C6	C14	C11	121.231	C6	C14	H20	118.344
C7	C3	C11	122.055	C7	C15	C8	120.444
C7	C15	H25	119.778	C8	C4	C12	122.055
C8	C15	H25	119.778	C9	C5	C13	122.055
C9	C16	C10	120.444	C9	C16	H26	119.778
C10	C6	C14	122.055	C10	C16	H26	119.778
C11	C14	H20	120.425	C12	C13	H19	120.425
C13	C12	H18	120.425	C14	C11	H17	120.425
C15	C7	H21	120.066	C15	C8	H22	120.066
C16	C9	H23	120.066	C16	C10	H24	120.066

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: CCD/6-31+G**

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: CCD/6-31+G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)