CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-613.915383
Energy at 298.15K
HF Energy	-611.805280
Nuclear repulsion energy	960.838328

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3237	3076	0.00
2	A_g	3224	3064	0.00
3	A_g	3208	3049	0.00
4	A_g	1683	1600	0.00
5	A_g	1594	1515	0.00
6	A_g	1461	1389	0.00
7	A_g	1353	1286	0.00
8	A_g	1279	1215	0.00
9	A_g	1153	1095	0.00
10	A_g	1089	1035	0.00
11	A_g	803	763	0.00
12	A_g	597	567	0.00
13	A_g	406	386	0.00
14	A_u	919	873	0.00
15	A_u	869	826	0.00
16	A_u	516	490	0.00
17	A_u	377	358	0.00
18	A_u	147	140	0.00
19	B_1g	880	836	0.00
20	B_1g	797	758	0.00
21	B_1g	496	472	0.00
22	B_1g	242	230	0.00
23	B_1u	3237	3076	44.99
24	B_1u	3209	3049	1.10
25	B_1u	3204	3045	2.35
26	B_1u	1649	1567	3.78
27	B_1u	1503	1428	8.58
28	B_1u	1445	1374	10.37
29	B_1u	1259	1197	3.47
30	B_1u	1109	1054	5.49
31	B_1u	1000	951	0.16
32	B_1u	820	779	3.13
33	B_1u	700	666	0.89
34	B_1u	494	470	0.94
35	B_2g	940	893	0.00
36	B_2g	916	871	0.00
37	B_2g	777	739	0.00
38	B_2g	521	496	0.00
39	B_2g	471	447	0.00
40	B_2g	253	240	0.00
41	B_2g	683i	649i	0.00
42	B_2u	3224	3064	51.63
43	B_2u	3216	3056	16.63
44	B_2u	1643	1561	5.63
45	B_2u	1543	1467	0.00
46	B_2u	1505	1430	7.27
47	B_2u	1458	1385	2.66
48	B_2u	1242	1180	1.52
49	B_2u	1194	1134	15.64
50	B_2u	1167	1109	0.31
51	B_2u	982	933	0.07
52	B_2u	541	514	2.54
53	B_2u	352	334	1.47
54	B_3g	3216	3057	0.00
55	B_3g	3204	3045	0.00
56	B_3g	1640	1559	0.00
57	B_3g	1542	1465	0.00
58	B_3g	1513	1438	0.00
59	B_3g	1418	1347	0.00
60	B_3g	1246	1184	0.00
61	B_3g	1190	1131	0.00
62	B_3g	1117	1062	0.00
63	B_3g	736	699	0.00
64	B_3g	498	473	0.00
65	B_3g	452	430	0.00
66	B_3u	933	887	0.19
67	B_3u	808	768	116.84
68	B_3u	749	712	11.37
69	B_3u	488	463	0.00
70	B_3u	438	417	1.80
71	B_3u	209	199	8.96
72	B_3u	96	92	0.54

Unscaled Zero Point Vibrational Energy (zpe) 44355.0 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 42155.0 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/cc-pVDZ

A	B	C
0.03338	0.01835	0.01184

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.714
C2	0.000	-0.714
C3	1.243	1.433
C4	-1.243	1.433
C5	-1.243	-1.433
C6	1.243	-1.433
C7	1.218	2.845
C8	-1.218	2.845
C9	-1.218	-2.845
C10	1.218	-2.845
C11	2.474	0.688
C12	-2.474	0.688
C13	-2.474	-0.688
C14	2.474	-0.688
C15	0.000	3.540
C16	0.000	-3.540
H17	3.420	1.240
H18	-3.420	1.240
H19	-3.420	-1.240
H20	3.420	-1.240
H21	2.166	3.393
H22	-2.166	3.393
H23	-2.166	-3.393
H24	2.166	-3.393
H25	0.000	4.635
H26	0.000	-4.635

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		1.4276	1.4357	1.4357	2.4805	2.4805	2.4545	2.4545	3.7613	3.7613	2.4737	2.4737	2.8432	2.8432	2.8263	4.2539	3.4603	3.4603	3.9388	3.9388	3.4458	3.4458	4.6435	4.6435	3.9209	5.3485
C2	1.4276		2.4805	2.4805	1.4357	1.4357	3.7613	3.7613	2.4545	2.4545	2.8432	2.8432	2.4737	2.4737	4.2539	2.8263	3.9388	3.9388	3.4603	3.4603	4.6435	4.6435	3.4458	3.4458	5.3485	3.9209
C3	1.4357	2.4805		2.4851	3.7934	2.8660	1.4119	2.8369	4.9350	4.2778	1.4389	3.7901	4.2788	2.4524	2.4462	5.1260	2.1860	4.6665	5.3745	3.4477	2.1672	3.9323	5.9089	4.9141	3.4343	6.1936
C4	1.4357	2.4805	2.4851		2.8660	3.7934	2.8369	1.4119	4.2778	4.9350	3.7901	1.4389	2.4524	4.2788	2.4462	5.1260	4.6665	2.1860	3.4477	5.3745	3.9323	2.1672	4.9141	5.9089	3.4343	6.1936
C5	2.4805	1.4357	3.7934	2.8660		2.4851	4.9350	4.2778	1.4119	2.8369	4.2788	2.4524	1.4389	3.7901	5.1260	2.4462	5.3745	3.4477	2.1860	4.6665	5.9089	4.9141	2.1672	3.9323	6.1936	3.4343
C6	2.4805	1.4357	2.8660	3.7934	2.4851		4.2778	4.9350	2.8369	1.4119	2.4524	4.2788	3.7901	1.4389	5.1260	2.4462	3.4477	5.3745	4.6665	2.1860	4.9141	5.9089	3.9323	2.1672	6.1936	3.4343
C7	2.4545	3.7613	1.4119	2.8369	4.9350	4.2778		2.4362	6.1891	5.6895	2.4955	4.2755	5.1097	3.7492	1.4026	6.5000	2.7246	4.9079	6.1804	4.6405	1.0955	3.4285	7.0971	6.3099	2.1651	7.5779
C8	2.4545	3.7613	2.8369	1.4119	4.2778	4.9350	2.4362		5.6895	6.1891	4.2755	2.4955	3.7492	5.1097	1.4026	6.5000	4.9079	2.7246	4.6405	6.1804	3.4285	1.0955	6.3099	7.0971	2.1651	7.5779
C9	3.7613	2.4545	4.9350	4.2778	1.4119	2.8369	6.1891	5.6895		2.4362	5.1097	3.7492	2.4955	4.2755	6.5000	1.4026	6.1804	4.6405	2.7246	4.9079	7.0971	6.3099	1.0955	3.4285	7.5779	2.1651
C10	3.7613	2.4545	4.2778	4.9350	2.8369	1.4119	5.6895	6.1891	2.4362		3.7492	5.1097	4.2755	2.4955	6.5000	1.4026	4.6405	6.1804	4.9079	2.7246	6.3099	7.0971	3.4285	1.0955	7.5779	2.1651
C11	2.4737	2.8432	1.4389	3.7901	4.2788	2.4524	2.4955	4.2755	5.1097	3.7492		4.9472	5.1350	1.3761	3.7753	4.8986	1.0956	5.9194	6.2010	2.1478	2.7229	5.3710	6.1796	4.0931	4.6577	5.8694
C12	2.4737	2.8432	3.7901	1.4389	2.4524	4.2788	4.2755	2.4955	3.7492	5.1097	4.9472		1.3761	5.1350	3.7753	4.8986	5.9194	1.0956	2.1478	6.2010	5.3710	2.7229	4.0931	6.1796	4.6577	5.8694
C13	2.8432	2.4737	4.2788	2.4524	1.4389	3.7901	5.1097	3.7492	2.4955	4.2755	5.1350	1.3761		4.9472	4.8986	3.7753	6.2010	2.1478	1.0956	5.9194	6.1796	4.0931	2.7229	5.3710	5.8694	4.6577
C14	2.8432	2.4737	2.4524	4.2788	3.7901	1.4389	3.7492	5.1097	4.2755	2.4955	1.3761	5.1350	4.9472		4.8986	3.7753	2.1478	6.2010	5.9194	1.0956	4.0931	6.1796	5.3710	2.7229	5.8694	4.6577
C15	2.8263	4.2539	2.4462	2.4462	5.1260	5.1260	1.4026	1.4026	6.5000	6.5000	3.7753	3.7753	4.8986	4.8986		7.0802	4.1215	4.1215	5.8776	5.8776	2.1712	2.1712	7.2641	7.2641	1.0946	8.1748
C16	4.2539	2.8263	5.1260	5.1260	2.4462	2.4462	6.5000	6.5000	1.4026	1.4026	4.8986	4.8986	3.7753	3.7753	7.0802		5.8776	5.8776	4.1215	4.1215	7.2641	7.2641	2.1712	2.1712	8.1748	1.0946
H17	3.4603	3.9388	2.1860	4.6665	5.3745	3.4477	2.7246	4.9079	6.1804	4.6405	1.0956	5.9194	6.2010	2.1478	4.1215	5.8776		6.8400	7.2758	2.4801	2.4918	5.9869	7.2578	4.8002	4.8187	6.7977
H18	3.4603	3.9388	4.6665	2.1860	3.4477	5.3745	4.9079	2.7246	4.6405	6.1804	5.9194	1.0956	2.1478	6.2010	4.1215	5.8776	6.8400		2.4801	7.2758	5.9869	2.4918	4.8002	7.2578	4.8187	6.7977
H19	3.9388	3.4603	5.3745	3.4477	2.1860	4.6665	6.1804	4.6405	2.7246	4.9079	6.2010	2.1478	1.0956	5.9194	5.8776	4.1215	7.2758	2.4801		6.8400	7.2578	4.8002	2.4918	5.9869	6.7977	4.8187
H20	3.9388	3.4603	3.4477	5.3745	4.6665	2.1860	4.6405	6.1804	4.9079	2.7246	2.1478	6.2010	5.9194	1.0956	5.8776	4.1215	2.4801	7.2758	6.8400		4.8002	7.2578	5.9869	2.4918	6.7977	4.8187
H21	3.4458	4.6435	2.1672	3.9323	5.9089	4.9141	1.0955	3.4285	7.0971	6.3099	2.7229	5.3710	6.1796	4.0931	2.1712	7.2641	2.4918	5.9869	7.2578	4.8002		4.3325	8.0519	6.7870	2.4966	8.3153
H22	3.4458	4.6435	3.9323	2.1672	4.9141	5.9089	3.4285	1.0955	6.3099	7.0971	5.3710	2.7229	4.0931	6.1796	2.1712	7.2641	5.9869	2.4918	4.8002	7.2578	4.3325		6.7870	8.0519	2.4966	8.3153
H23	4.6435	3.4458	5.9089	4.9141	2.1672	3.9323	7.0971	6.3099	1.0955	3.4285	6.1796	4.0931	2.7229	5.3710	7.2641	2.1712	7.2578	4.8002	2.4918	5.9869	8.0519	6.7870		4.3325	8.3153	2.4966
H24	4.6435	3.4458	4.9141	5.9089	3.9323	2.1672	6.3099	7.0971	3.4285	1.0955	4.0931	6.1796	5.3710	2.7229	7.2641	2.1712	4.8002	7.2578	5.9869	2.4918	6.7870	8.0519	4.3325		8.3153	2.4966
H25	3.9209	5.3485	3.4343	3.4343	6.1936	6.1936	2.1651	2.1651	7.5779	7.5779	4.6577	4.6577	5.8694	5.8694	1.0946	8.1748	4.8187	4.8187	6.7977	6.7977	2.4966	2.4966	8.3153	8.3153		9.2693
H26	5.3485	3.9209	6.1936	6.1936	3.4343	3.4343	7.5779	7.5779	2.1651	2.1651	5.8694	5.8694	4.6577	4.6577	8.1748	1.0946	6.7977	6.7977	4.8187	4.8187	8.3153	8.3153	2.4966	2.4966	9.2693

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.063	C1	C2	C6	120.063
C1	C3	C7	119.072	C1	C3	C11	118.756
C1	C4	C8	119.072	C1	C4	C12	118.756
C2	C1	C3	120.063	C2	C1	C4	120.063
C2	C5	C9	119.072	C2	C5	C13	118.756
C2	C6	C10	119.072	C2	C6	C14	118.756
C3	C1	C4	119.873	C3	C7	C15	120.712
C3	C7	H21	119.070	C3	C11	C14	121.181
C3	C11	H17	118.565	C4	C8	C15	120.712
C4	C8	H22	119.070	C4	C12	C13	121.181
C4	C12	H18	118.565	C5	C2	C6	119.873
C5	C9	C16	120.712	C5	C9	H23	119.070
C5	C13	C12	121.181	C5	C13	H19	118.565
C6	C10	C16	120.712	C6	C10	H24	119.070
C6	C14	C11	121.181	C6	C14	H20	118.565
C7	C3	C11	122.172	C7	C15	C8	120.559
C7	C15	H25	119.720	C8	C4	C12	122.172
C8	C15	H25	119.720	C9	C5	C13	122.172
C9	C16	C10	120.559	C9	C16	H26	119.720
C10	C6	C14	122.172	C10	C16	H26	119.720
C11	C14	H20	120.254	C12	C13	H19	120.254
C13	C12	H18	120.254	C14	C11	H17	120.254
C15	C7	H21	120.218	C15	C8	H22	120.218
C16	C9	H23	120.218	C16	C10	H24	120.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)