CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-613.982991
Energy at 298.15K
HF Energy	-611.797045
Nuclear repulsion energy	966.027915

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3263	3065	0.00
2	A_g	3249	3051	0.00
3	A_g	3235	3038	0.00
4	A_g	1694	1591	0.00
5	A_g	1609	1511	0.00
6	A_g	1464	1375	0.00
7	A_g	1370	1287	0.00
8	A_g	1290	1212	0.00
9	A_g	1180	1108	0.00
10	A_g	1103	1035	0.00
11	A_g	813	763	0.00
12	A_g	599	563	0.00
13	A_g	411	386	0.00
14	A_u	862	810	0.00
15	A_u	816	766	0.00
16	A_u	324	304	0.00
17	A_u	141	133	0.00
18	A_u	409i	384i	0.00
19	B_1g	826	775	0.00
20	B_1g	746	700	0.00
21	B_1g	282	265	0.00
22	B_1g	177	167	0.00
23	B_1u	3263	3064	52.30
24	B_1u	3235	3038	2.68
25	B_1u	3230	3033	2.69
26	B_1u	1660	1559	3.42
27	B_1u	1514	1422	5.57
28	B_1u	1473	1383	9.78
29	B_1u	1283	1205	2.20
30	B_1u	1127	1058	6.52
31	B_1u	1006	945	0.01
32	B_1u	829	779	3.33
33	B_1u	707	664	0.89
34	B_1u	497	467	1.43
35	B_2g	882	828	0.00
36	B_2g	850	798	0.00
37	B_2g	745	700	0.00
38	B_2g	393	369	0.00
39	B_2g	306	287	0.00
40	B_2g	224	211	0.00
41	B_2g	1294i	1215i	0.00
42	B_2u	3248	3051	59.23
43	B_2u	3241	3044	20.49
44	B_2u	1655	1555	2.63
45	B_2u	1549	1454	0.40
46	B_2u	1495	1404	7.75
47	B_2u	1478	1389	0.96
48	B_2u	1257	1180	1.15
49	B_2u	1222	1148	15.16
50	B_2u	1196	1123	0.38
51	B_2u	990	930	0.05
52	B_2u	548	515	2.56
53	B_2u	356	334	1.92
54	B_3g	3241	3044	0.00
55	B_3g	3229	3033	0.00
56	B_3g	1651	1550	0.00
57	B_3g	1558	1463	0.00
58	B_3g	1506	1415	0.00
59	B_3g	1450	1362	0.00
60	B_3g	1272	1195	0.00
61	B_3g	1216	1142	0.00
62	B_3g	1135	1066	0.00
63	B_3g	744	698	0.00
64	B_3g	504	473	0.00
65	B_3g	457	429	0.00
66	B_3u	878	824	2.01
67	B_3u	770	724	194.10
68	B_3u	720	676	6.03
69	B_3u	343	322	1.35
70	B_3u	181	170	11.81
71	B_3u	80	75	0.58
72	B_3u	512i	481i	0.35

Unscaled Zero Point Vibrational Energy (zpe) 42815.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 40212.0 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/6-31+G**

A	B	C
0.03372	0.01854	0.01196

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.711
C2	0.000	-0.711
C3	1.236	1.426
C4	-1.236	1.426
C5	-1.236	-1.426
C6	1.236	-1.426
C7	1.212	2.830
C8	-1.212	2.830
C9	-1.212	-2.830
C10	1.212	-2.830
C11	2.462	0.684
C12	-2.462	0.684
C13	-2.462	-0.684
C14	2.462	-0.684
C15	0.000	3.522
C16	0.000	-3.522
H17	3.399	1.229
H18	-3.399	1.229
H19	-3.399	-1.229
H20	3.399	-1.229
H21	2.149	3.375
H22	-2.149	3.375
H23	-2.149	-3.375
H24	2.149	-3.375
H25	0.000	4.605
H26	0.000	-4.605

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		1.4214	1.4282	1.4282	2.4686	2.4686	2.4416	2.4416	3.7427	3.7427	2.4618	2.4618	2.8293	2.8293	2.8111	4.2325	3.4381	3.4381	3.9135	3.9135	3.4232	3.4232	4.6167	4.6167	3.8939	5.3153
C2	1.4214		2.4686	2.4686	1.4282	1.4282	3.7427	3.7427	2.4416	2.4416	2.8293	2.8293	2.4618	2.4618	4.2325	2.8111	3.9135	3.9135	3.4381	3.4381	4.6167	4.6167	3.4232	3.4232	5.3153	3.8939
C3	1.4282	2.4686		2.4722	3.7746	2.8523	1.4045	2.8220	4.9103	4.2567	1.4327	3.7714	4.2574	2.4402	2.4330	5.1000	2.1717	4.6391	5.3417	3.4247	2.1523	3.9062	5.8748	4.8875	3.4103	6.1561
C4	1.4282	2.4686	2.4722		2.8523	3.7746	2.8220	1.4045	4.2567	4.9103	3.7714	1.4327	2.4402	4.2574	2.4330	5.1000	4.6391	2.1717	3.4247	5.3417	3.9062	2.1523	4.8875	5.8748	3.4103	6.1561
C5	2.4686	1.4282	3.7746	2.8523		2.4722	4.9103	4.2567	1.4045	2.8220	4.2574	2.4402	1.4327	3.7714	5.1000	2.4330	5.3417	3.4247	2.1717	4.6391	5.8748	4.8875	2.1523	3.9062	6.1561	3.4103
C6	2.4686	1.4282	2.8523	3.7746	2.4722		4.2567	4.9103	2.8220	1.4045	2.4402	4.2574	3.7714	1.4327	5.1000	2.4330	3.4247	5.3417	4.6391	2.1717	4.8875	5.8748	3.9062	2.1523	6.1561	3.4103
C7	2.4416	3.7427	1.4045	2.8220	4.9103	4.2567		2.4235	6.1578	5.6609	2.4838	4.2545	5.0838	3.7301	1.3951	6.4668	2.7106	4.8807	6.1431	4.6113	1.0841	3.4047	7.0573	6.2761	2.1485	7.5331
C8	2.4416	3.7427	2.8220	1.4045	4.2567	4.9103	2.4235		5.6609	6.1578	4.2545	2.4838	3.7301	5.0838	1.3951	6.4668	4.8807	2.7106	4.6113	6.1431	3.4047	1.0841	6.2761	7.0573	2.1485	7.5331
C9	3.7427	2.4416	4.9103	4.2567	1.4045	2.8220	6.1578	5.6609		2.4235	5.0838	3.7301	2.4838	4.2545	6.4668	1.3951	6.1431	4.6113	2.7106	4.8807	7.0573	6.2761	1.0841	3.4047	7.5331	2.1485
C10	3.7427	2.4416	4.2567	4.9103	2.8220	1.4045	5.6609	6.1578	2.4235		3.7301	5.0838	4.2545	2.4838	6.4668	1.3951	4.6113	6.1431	4.8807	2.7106	6.2761	7.0573	3.4047	1.0841	7.5331	2.1485
C11	2.4618	2.8293	1.4327	3.7714	4.2574	2.4402	2.4838	4.2545	5.0838	3.7301		4.9232	5.1097	1.3680	3.7567	4.8732	1.0843	5.8857	6.1648	2.1304	2.7094	5.3386	6.1429	4.0713	4.6293	5.8334
C12	2.4618	2.8293	3.7714	1.4327	2.4402	4.2574	4.2545	2.4838	3.7301	5.0838	4.9232		1.3680	5.1097	3.7567	4.8732	5.8857	1.0843	2.1304	6.1648	5.3386	2.7094	4.0713	6.1429	4.6293	5.8334
C13	2.8293	2.4618	4.2574	2.4402	1.4327	3.7714	5.0838	3.7301	2.4838	4.2545	5.1097	1.3680		4.9232	4.8732	3.7567	6.1648	2.1304	1.0843	5.8857	6.1429	4.0713	2.7094	5.3386	5.8334	4.6293
C14	2.8293	2.4618	2.4402	4.2574	3.7714	1.4327	3.7301	5.0838	4.2545	2.4838	1.3680	5.1097	4.9232		4.8732	3.7567	2.1304	6.1648	5.8857	1.0843	4.0713	6.1429	5.3386	2.7094	5.8334	4.6293
C15	2.8111	4.2325	2.4330	2.4330	5.1000	5.1000	1.3951	1.3951	6.4668	6.4668	3.7567	3.7567	4.8732	4.8732		7.0436	4.0998	4.0998	5.8416	5.8416	2.1540	2.1540	7.2241	7.2241	1.0828	8.1264
C16	4.2325	2.8111	5.1000	5.1000	2.4330	2.4330	6.4668	6.4668	1.3951	1.3951	4.8732	4.8732	3.7567	3.7567	7.0436		5.8416	5.8416	4.0998	4.0998	7.2241	7.2241	2.1540	2.1540	8.1264	1.0828
H17	3.4381	3.9135	2.1717	4.6391	5.3417	3.4247	2.7106	4.8807	6.1431	4.6113	1.0843	5.8857	6.1648	2.1304	4.0998	5.8416		6.7976	7.2285	2.4584	2.4834	5.9485	7.2097	4.7711	4.7901	6.7517
H18	3.4381	3.9135	4.6391	2.1717	3.4247	5.3417	4.8807	2.7106	4.6113	6.1431	5.8857	1.0843	2.1304	6.1648	4.0998	5.8416	6.7976		2.4584	7.2285	5.9485	2.4834	4.7711	7.2097	4.7901	6.7517
H19	3.9135	3.4381	5.3417	3.4247	2.1717	4.6391	6.1431	4.6113	2.7106	4.8807	6.1648	2.1304	1.0843	5.8857	5.8416	4.0998	7.2285	2.4584		6.7976	7.2097	4.7711	2.4834	5.9485	6.7517	4.7901
H20	3.9135	3.4381	3.4247	5.3417	4.6391	2.1717	4.6113	6.1431	4.8807	2.7106	2.1304	6.1648	5.8857	1.0843	5.8416	4.0998	2.4584	7.2285	6.7976		4.7711	7.2097	5.9485	2.4834	6.7517	4.7901
H21	3.4232	4.6167	2.1523	3.9062	5.8748	4.8875	1.0841	3.4047	7.0573	6.2761	2.7094	5.3386	6.1429	4.0713	2.1540	7.2241	2.4834	5.9485	7.2097	4.7711		4.2981	8.0027	6.7505	2.4758	8.2642
H22	3.4232	4.6167	3.9062	2.1523	4.8875	5.8748	3.4047	1.0841	6.2761	7.0573	5.3386	2.7094	4.0713	6.1429	2.1540	7.2241	5.9485	2.4834	4.7711	7.2097	4.2981		6.7505	8.0027	2.4758	8.2642
H23	4.6167	3.4232	5.8748	4.8875	2.1523	3.9062	7.0573	6.2761	1.0841	3.4047	6.1429	4.0713	2.7094	5.3386	7.2241	2.1540	7.2097	4.7711	2.4834	5.9485	8.0027	6.7505		4.2981	8.2642	2.4758
H24	4.6167	3.4232	4.8875	5.8748	3.9062	2.1523	6.2761	7.0573	3.4047	1.0841	4.0713	6.1429	5.3386	2.7094	7.2241	2.1540	4.7711	7.2097	5.9485	2.4834	6.7505	8.0027	4.2981		8.2642	2.4758
H25	3.8939	5.3153	3.4103	3.4103	6.1561	6.1561	2.1485	2.1485	7.5331	7.5331	4.6293	4.6293	5.8334	5.8334	1.0828	8.1264	4.7901	4.7901	6.7517	6.7517	2.4758	2.4758	8.2642	8.2642		9.2092
H26	5.3153	3.8939	6.1561	6.1561	3.4103	3.4103	7.5331	7.5331	2.1485	2.1485	5.8334	5.8334	4.6293	4.6293	8.1264	1.0828	6.7517	6.7517	4.7901	4.7901	8.2642	8.2642	2.4758	2.4758	9.2092

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.062	C1	C2	C6	120.062
C1	C3	C7	119.070	C1	C3	C11	118.739
C1	C4	C8	119.070	C1	C4	C12	118.739
C2	C1	C3	120.062	C2	C1	C4	120.062
C2	C5	C9	119.070	C2	C5	C13	118.739
C2	C6	C10	119.070	C2	C6	C14	118.739
C3	C1	C4	119.876	C3	C7	C15	120.700
C3	C7	H21	119.177	C3	C11	C14	121.199
C3	C11	H17	118.613	C4	C8	C15	120.700
C4	C8	H22	119.177	C4	C12	C13	121.199
C4	C12	H18	118.613	C5	C2	C6	119.876
C5	C9	C16	120.700	C5	C9	H23	119.177
C5	C13	C12	121.199	C5	C13	H19	118.613
C6	C10	C16	120.700	C6	C10	H24	119.177
C6	C14	C11	121.199	C6	C14	H20	118.613
C7	C3	C11	122.191	C7	C15	C8	120.585
C7	C15	H25	119.708	C8	C4	C12	122.191
C8	C15	H25	119.708	C9	C5	C13	122.191
C9	C16	C10	120.585	C9	C16	H26	119.708
C10	C6	C14	122.191	C10	C16	H26	119.708
C11	C14	H20	120.188	C12	C13	H19	120.188
C13	C12	H18	120.188	C14	C11	H17	120.188
C15	C7	H21	120.123	C15	C8	H22	120.123
C16	C9	H23	120.123	C16	C10	H24	120.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)