CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-614.344699
Energy at 298.15K	-614.354709
HF Energy	-611.818526
Nuclear repulsion energy	970.710615

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=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3056	0.00
2	A_g	3237	3042	0.00
3	A_g	3223	3029	0.00
4	A_g	1676	1576	0.00
5	A_g	1596	1500	0.00
6	A_g	1461	1373	0.00
7	A_g	1362	1280	0.00
8	A_g	1288	1211	0.00
9	A_g	1167	1097	0.00
10	A_g	1095	1029	0.00
11	A_g	806	757	0.00
12	A_g	599	563	0.00
13	A_g	407	383	0.00
14	A_u	917	862	0.00
15	A_u	878	825	0.00
16	A_u	640	601	0.00
17	A_u	399	375	0.00
18	A_u	151	142	0.00
19	B_1g	893	839	0.00
20	B_1g	811	763	0.00
21	B_1g	520	489	0.00
22	B_1g	250	235	0.00
23	B_1u	3251	3056	28.95
24	B_1u	3223	3029	0.63
25	B_1u	3217	3023	0.92
26	B_1u	1647	1548	5.19
27	B_1u	1503	1413	7.00
28	B_1u	1457	1369	13.14
29	B_1u	1273	1196	4.31
30	B_1u	1119	1051	4.09
31	B_1u	1003	943	0.14
32	B_1u	822	773	3.24
33	B_1u	703	661	0.61
34	B_1u	496	466	0.91
35	B_2g	941	885	0.00
36	B_2g	918	863	0.00
37	B_2g	797	749	0.00
38	B_2g	628	590	0.00
39	B_2g	549	516	0.00
40	B_2g	465	437	0.00
41	B_2g	260	245	0.00
42	B_2u	3236	3042	37.25
43	B_2u	3229	3035	10.38
44	B_2u	1641	1542	7.25
45	B_2u	1537	1445	0.00
46	B_2u	1511	1420	7.93
47	B_2u	1465	1377	2.75
48	B_2u	1252	1176	2.18
49	B_2u	1211	1138	14.04
50	B_2u	1186	1115	0.40
51	B_2u	983	924	0.17
52	B_2u	540	507	2.60
53	B_2u	354	332	1.27
54	B_3g	3230	3035	0.00
55	B_3g	3216	3023	0.00
56	B_3g	1634	1536	0.00
57	B_3g	1543	1451	0.00
58	B_3g	1512	1422	0.00
59	B_3g	1431	1345	0.00
60	B_3g	1258	1182	0.00
61	B_3g	1206	1134	0.00
62	B_3g	1123	1056	0.00
63	B_3g	737	693	0.00
64	B_3g	500	470	0.00
65	B_3g	454	426	0.00
66	B_3u	938	881	0.00
67	B_3u	838	787	109.44
68	B_3u	762	716	8.32
69	B_3u	671	631	6.65
70	B_3u	485	456	1.51
71	B_3u	211	198	6.96
72	B_3u	99	93	0.48

Unscaled Zero Point Vibrational Energy (zpe) 45442.3 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 42711.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G(2df,p)

A	B	C
0.03405	0.01873	0.01208

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.706
C2	0.000	-0.706
C3	1.231	1.418
C4	-1.231	1.418
C5	-1.231	-1.418
C6	1.231	-1.418
C7	1.206	2.816
C8	-1.206	2.816
C9	-1.206	-2.816
C10	1.206	-2.816
C11	2.449	0.681
C12	-2.449	0.681
C13	-2.449	-0.681
C14	2.449	-0.681
C15	0.000	3.504
C16	0.000	-3.504
H17	3.385	1.229
H18	-3.385	1.229
H19	-3.385	-1.229
H20	3.385	-1.229
H21	2.144	3.358
H22	-2.144	3.358
H23	-2.144	-3.358
H24	2.144	-3.358
H25	0.000	4.587
H26	0.000	-4.587

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		1.4126	1.4217	1.4217	2.4553	2.4553	2.4295	2.4295	3.7225	3.7225	2.4491	2.4491	2.8144	2.8144	2.7976	4.2102	3.4247	3.4247	3.8987	3.8987	3.4101	3.4101	4.5952	4.5952	3.8805	5.2931
C2	1.4126		2.4553	2.4553	1.4217	1.4217	3.7225	3.7225	2.4295	2.4295	2.8144	2.8144	2.4491	2.4491	4.2102	2.7976	3.8987	3.8987	3.4247	3.4247	4.5952	4.5952	3.4101	3.4101	5.2931	3.8805
C3	1.4217	2.4553		2.4610	3.7556	2.8369	1.3974	2.8083	4.8848	4.2341	1.4245	3.7528	4.2361	2.4270	2.4215	5.0738	2.1625	4.6191	5.3205	3.4129	2.1440	3.8924	5.8483	4.8630	3.3989	6.1300
C4	1.4217	2.4553	2.4610		2.8369	3.7556	2.8083	1.3974	4.2341	4.8848	3.7528	1.4245	2.4270	4.2361	2.4215	5.0738	4.6191	2.1625	3.4129	5.3205	3.8924	2.1440	4.8630	5.8483	3.3989	6.1300
C5	2.4553	1.4217	3.7556	2.8369		2.4610	4.8848	4.2341	1.3974	2.8083	4.2361	2.4270	1.4245	3.7528	5.0738	2.4215	5.3205	3.4129	2.1625	4.6191	5.8483	4.8630	2.1440	3.8924	6.1300	3.3989
C6	2.4553	1.4217	2.8369	3.7556	2.4610		4.2341	4.8848	2.8083	1.3974	2.4270	4.2361	3.7528	1.4245	5.0738	2.4215	3.4129	5.3205	4.6191	2.1625	4.8630	5.8483	3.8924	2.1440	6.1300	3.3989
C7	2.4295	3.7225	1.3974	2.8083	4.8848	4.2341		2.4111	6.1256	5.6311	2.4707	4.2325	5.0576	3.7107	1.3882	6.4335	2.6957	4.8567	6.1177	4.5940	1.0841	3.3934	7.0238	6.2445	2.1426	7.4999
C8	2.4295	3.7225	2.8083	1.3974	4.2341	4.8848	2.4111		5.6311	6.1256	4.2325	2.4707	3.7107	5.0576	1.3882	6.4335	4.8567	2.6957	4.5940	6.1177	3.3934	1.0841	6.2445	7.0238	2.1426	7.4999
C9	3.7225	2.4295	4.8848	4.2341	1.3974	2.8083	6.1256	5.6311		2.4111	5.0576	3.7107	2.4707	4.2325	6.4335	1.3882	6.1177	4.5940	2.6957	4.8567	7.0238	6.2445	1.0841	3.3934	7.4999	2.1426
C10	3.7225	2.4295	4.2341	4.8848	2.8083	1.3974	5.6311	6.1256	2.4111		3.7107	5.0576	4.2325	2.4707	6.4335	1.3882	4.5940	6.1177	4.8567	2.6957	6.2445	7.0238	3.3934	1.0841	7.4999	2.1426
C11	2.4491	2.8144	1.4245	3.7528	4.2361	2.4270	2.4707	4.2325	5.0576	3.7107		4.8980	5.0836	1.3612	3.7375	4.8485	1.0844	5.8593	6.1381	2.1263	2.6947	5.3166	6.1162	4.0500	4.6104	5.8089
C12	2.4491	2.8144	3.7528	1.4245	2.4270	4.2361	4.2325	2.4707	3.7107	5.0576	4.8980		1.3612	5.0836	3.7375	4.8485	5.8593	1.0844	2.1263	6.1381	5.3166	2.6947	4.0500	6.1162	4.6104	5.8089
C13	2.8144	2.4491	4.2361	2.4270	1.4245	3.7528	5.0576	3.7107	2.4707	4.2325	5.0836	1.3612		4.8980	4.8485	3.7375	6.1381	2.1263	1.0844	5.8593	6.1162	4.0500	2.6947	5.3166	5.8089	4.6104
C14	2.8144	2.4491	2.4270	4.2361	3.7528	1.4245	3.7107	5.0576	4.2325	2.4707	1.3612	5.0836	4.8980		4.8485	3.7375	2.1263	6.1381	5.8593	1.0844	4.0500	6.1162	5.3166	2.6947	5.8089	4.6104
C15	2.7976	4.2102	2.4215	2.4215	5.0738	5.0738	1.3882	1.3882	6.4335	6.4335	3.7375	3.7375	4.8485	4.8485		7.0078	4.0783	4.0783	5.8184	5.8184	2.1492	2.1492	7.1891	7.1891	1.0829	8.0907
C16	4.2102	2.7976	5.0738	5.0738	2.4215	2.4215	6.4335	6.4335	1.3882	1.3882	4.8485	4.8485	3.7375	3.7375	7.0078		5.8184	5.8184	4.0783	4.0783	7.1891	7.1891	2.1492	2.1492	8.0907	1.0829
H17	3.4247	3.8987	2.1625	4.6191	5.3205	3.4129	2.6957	4.8567	6.1177	4.5940	1.0844	5.8593	6.1381	2.1263	4.0783	5.8184		6.7693	7.2016	2.4575	2.4642	5.9247	7.1838	4.7515	4.7679	6.7288
H18	3.4247	3.8987	4.6191	2.1625	3.4129	5.3205	4.8567	2.6957	4.5940	6.1177	5.8593	1.0844	2.1263	6.1381	4.0783	5.8184	6.7693		2.4575	7.2016	5.9247	2.4642	4.7515	7.1838	4.7679	6.7288
H19	3.8987	3.4247	5.3205	3.4129	2.1625	4.6191	6.1177	4.5940	2.6957	4.8567	6.1381	2.1263	1.0844	5.8593	5.8184	4.0783	7.2016	2.4575		6.7693	7.1838	4.7515	2.4642	5.9247	6.7288	4.7679
H20	3.8987	3.4247	3.4129	5.3205	4.6191	2.1625	4.5940	6.1177	4.8567	2.6957	2.1263	6.1381	5.8593	1.0844	5.8184	4.0783	2.4575	7.2016	6.7693		4.7515	7.1838	5.9247	2.4642	6.7288	4.7679
H21	3.4101	4.5952	2.1440	3.8924	5.8483	4.8630	1.0841	3.3934	7.0238	6.2445	2.6947	5.3166	6.1162	4.0500	2.1492	7.1891	2.4642	5.9247	7.1838	4.7515		4.2885	7.9684	6.7159	2.4714	8.2290
H22	3.4101	4.5952	3.8924	2.1440	4.8630	5.8483	3.3934	1.0841	6.2445	7.0238	5.3166	2.6947	4.0500	6.1162	2.1492	7.1891	5.9247	2.4642	4.7515	7.1838	4.2885		6.7159	7.9684	2.4714	8.2290
H23	4.5952	3.4101	5.8483	4.8630	2.1440	3.8924	7.0238	6.2445	1.0841	3.3934	6.1162	4.0500	2.6947	5.3166	7.1891	2.1492	7.1838	4.7515	2.4642	5.9247	7.9684	6.7159		4.2885	8.2290	2.4714
H24	4.5952	3.4101	4.8630	5.8483	3.8924	2.1440	6.2445	7.0238	3.3934	1.0841	4.0500	6.1162	5.3166	2.6947	7.1891	2.1492	4.7515	7.1838	5.9247	2.4642	6.7159	7.9684	4.2885		8.2290	2.4714
H25	3.8805	5.2931	3.3989	3.3989	6.1300	6.1300	2.1426	2.1426	7.4999	7.4999	4.6104	4.6104	5.8089	5.8089	1.0829	8.0907	4.7679	4.7679	6.7288	6.7288	2.4714	2.4714	8.2290	8.2290		9.1736
H26	5.2931	3.8805	6.1300	6.1300	3.3989	3.3989	7.4999	7.4999	2.1426	2.1426	5.8089	5.8089	4.6104	4.6104	8.0907	1.0829	6.7288	6.7288	4.7679	4.7679	8.2290	8.2290	2.4714	2.4714	9.1736

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.058	C1	C2	C6	120.058
C1	C3	C7	119.034	C1	C3	C11	118.745
C1	C4	C8	119.034	C1	C4	C12	118.745
C2	C1	C3	120.058	C2	C1	C4	120.058
C2	C5	C9	119.034	C2	C5	C13	118.745
C2	C6	C10	119.034	C2	C6	C14	118.745
C3	C1	C4	119.883	C3	C7	C15	120.750
C3	C7	H21	118.996	C3	C11	C14	121.197
C3	C11	H17	118.440	C4	C8	C15	120.750
C4	C8	H22	118.996	C4	C12	C13	121.197
C4	C12	H18	118.440	C5	C2	C6	119.883
C5	C9	C16	120.750	C5	C9	H23	118.996
C5	C13	C12	121.197	C5	C13	H19	118.440
C6	C10	C16	120.750	C6	C10	H24	118.996
C6	C14	C11	121.197	C6	C14	H20	118.440
C7	C3	C11	122.221	C7	C15	C8	120.549
C7	C15	H25	119.725	C8	C4	C12	122.221
C8	C15	H25	119.725	C9	C5	C13	122.221
C9	C16	C10	120.549	C9	C16	H26	119.725
C10	C6	C14	122.221	C10	C16	H26	119.725
C11	C14	H20	120.363	C12	C13	H19	120.363
C13	C12	H18	120.363	C14	C11	H17	120.363
C15	C7	H21	120.255	C15	C8	H22	120.255
C16	C9	H23	120.255	C16	C10	H24	120.255

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2=FULL/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)