CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-612.567828
Energy at 298.15K
HF Energy	-611.554215
Nuclear repulsion energy	966.298137

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3317	3111	0.00
2	A_g	3305	3099	0.00
3	A_g	3283	3079	0.00
4	A_g	1801	1689	0.00
5	A_g	1705	1599	0.00
6	A_g	1526	1432	0.00
7	A_g	1433	1344	0.00
8	A_g	1341	1258	0.00
9	A_g	1253	1175	0.00
10	A_g	1157	1085	0.00
11	A_g	865	811	0.00
12	A_g	622	584	0.00
13	A_g	437	409	0.00
14	A_u	981	920	0.00
15	A_u	930	872	0.00
16	A_u	574	539	0.00
17	A_u	402	377	0.00
18	A_u	158	148	0.00
19	B_1g	940	881	0.00
20	B_1g	829	778	0.00
21	B_1g	522	489	0.00
22	B_1g	258	242	0.00
23	B_1u	3316	3110	83.87
24	B_1u	3283	3079	0.08
25	B_1u	3279	3075	1.96
26	B_1u	1749	1640	14.78
27	B_1u	1565	1467	0.84
28	B_1u	1563	1466	13.74
29	B_1u	1354	1270	3.99
30	B_1u	1186	1112	4.66
31	B_1u	1078	1011	0.61
32	B_1u	884	829	5.53
33	B_1u	747	701	0.33
34	B_1u	536	503	1.94
35	B_2g	999	937	0.00
36	B_2g	978	917	0.00
37	B_2g	829	778	0.00
38	B_2g	577	541	0.00
39	B_2g	510	478	0.00
40	B_2g	266	250	0.00
41	B_2g	573i	537i	0.00
42	B_2u	3304	3099	82.73
43	B_2u	3291	3087	26.35
44	B_2u	1762	1653	4.00
45	B_2u	1638	1536	2.83
46	B_2u	1565	1468	5.74
47	B_2u	1379	1294	6.73
48	B_2u	1305	1224	6.75
49	B_2u	1294	1213	3.91
50	B_2u	1210	1135	0.12
51	B_2u	1024	960	0.30
52	B_2u	587	550	2.97
53	B_2u	380	356	1.33
54	B_3g	3292	3087	0.00
55	B_3g	3279	3075	0.00
56	B_3g	1745	1637	0.00
57	B_3g	1632	1530	0.00
58	B_3g	1531	1436	0.00
59	B_3g	1448	1358	0.00
60	B_3g	1355	1271	0.00
61	B_3g	1285	1206	0.00
62	B_3g	1190	1116	0.00
63	B_3g	794	745	0.00
64	B_3g	540	506	0.00
65	B_3g	489	458	0.00
66	B_3u	990	928	0.38
67	B_3u	851	798	224.42
68	B_3u	792	743	2.10
69	B_3u	561	526	0.76
70	B_3u	465	436	0.86
71	B_3u	221	207	9.63
72	B_3u	101	95	0.47

Unscaled Zero Point Vibrational Energy (zpe) 46532.7 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 43638.3 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 CISD/6-31G

A	B	C
0.03369	0.01856	0.01197

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

Geometric Data calculated at CISD/6-31G

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.718
C2	0.000	-0.718
C3	1.230	1.429
C4	-1.230	1.429
C5	-1.230	-1.429
C6	1.230	-1.429
C7	1.209	2.829
C8	-1.209	2.829
C9	-1.209	-2.829
C10	1.209	-2.829
C11	2.468	0.676
C12	-2.468	0.676
C13	-2.468	-0.676
C14	2.468	-0.676
C15	0.000	3.520
C16	0.000	-3.520
H17	3.400	1.225
H18	-3.400	1.225
H19	-3.400	-1.225
H20	3.400	-1.225
H21	2.143	3.374
H22	-2.143	3.374
H23	-2.143	-3.374
H24	2.143	-3.374
H25	0.000	4.601
H26	0.000	-4.601

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		1.4354	1.4208	1.4208	2.4739	2.4739	2.4331	2.4331	3.7472	3.7472	2.4684	2.4684	2.8346	2.8346	2.8027	4.2381	3.4374	3.4374	3.9159	3.9159	3.4132	3.4132	4.6191	4.6191	3.8828	5.3182
C2	1.4354		2.4739	2.4739	1.4208	1.4208	3.7472	3.7472	2.4331	2.4331	2.8346	2.8346	2.4684	2.4684	4.2381	2.8027	3.9159	3.9159	3.4374	3.4374	4.6191	4.6191	3.4132	3.4132	5.3182	3.8828
C3	1.4208	2.4739		2.4601	3.7705	2.8574	1.4004	2.8128	4.9070	4.2577	1.4487	3.7739	4.2554	2.4422	2.4266	5.0997	2.1792	4.6342	5.3366	3.4281	2.1490	3.8942	5.8691	4.8887	3.4020	6.1534
C4	1.4208	2.4739	2.4601		2.8574	3.7705	2.8128	1.4004	4.2577	4.9070	3.7739	1.4487	2.4422	4.2554	2.4266	5.0997	4.6342	2.1792	3.4281	5.3366	3.8942	2.1490	4.8887	5.8691	3.4020	6.1534
C5	2.4739	1.4208	3.7705	2.8574		2.4601	4.9070	4.2577	1.4004	2.8128	4.2554	2.4422	1.4487	3.7739	5.0997	2.4266	5.3366	3.4281	2.1792	4.6342	5.8691	4.8887	2.1490	3.8942	6.1534	3.4020
C6	2.4739	1.4208	2.8574	3.7705	2.4601		4.2577	4.9070	2.8128	1.4004	2.4422	4.2554	3.7739	1.4487	5.0997	2.4266	3.4281	5.3366	4.6342	2.1792	4.8887	5.8691	3.8942	2.1490	6.1534	3.4020
C7	2.4331	3.7472	1.4004	2.8128	4.9070	4.2577		2.4188	6.1533	5.6580	2.4935	4.2612	5.0806	3.7245	1.3931	6.4635	2.7145	4.8801	6.1386	4.6083	1.0814	3.3969	7.0511	6.2728	2.1450	7.5273
C8	2.4331	3.7472	2.8128	1.4004	4.2577	4.9070	2.4188		5.6580	6.1533	4.2612	2.4935	3.7245	5.0806	1.3931	6.4635	4.8801	2.7145	4.6083	6.1386	3.3969	1.0814	6.2728	7.0511	2.1450	7.5273
C9	3.7472	2.4331	4.9070	4.2577	1.4004	2.8128	6.1533	5.6580		2.4188	5.0806	3.7245	2.4935	4.2612	6.4635	1.3931	6.1386	4.6083	2.7145	4.8801	7.0511	6.2728	1.0814	3.3969	7.5273	2.1450
C10	3.7472	2.4331	4.2577	4.9070	2.8128	1.4004	5.6580	6.1533	2.4188		3.7245	5.0806	4.2612	2.4935	6.4635	1.3931	4.6083	6.1386	4.8801	2.7145	6.2728	7.0511	3.3969	1.0814	7.5273	2.1450
C11	2.4684	2.8346	1.4487	3.7739	4.2554	2.4422	2.4935	4.2612	5.0806	3.7245		4.9362	5.1182	1.3529	3.7656	4.8688	1.0814	5.8935	6.1684	2.1178	2.7170	5.3426	6.1377	4.0634	4.6357	5.8256
C12	2.4684	2.8346	3.7739	1.4487	2.4422	4.2554	4.2612	2.4935	3.7245	5.0806	4.9362		1.3529	5.1182	3.7656	4.8688	5.8935	1.0814	2.1178	6.1684	5.3426	2.7170	4.0634	6.1377	4.6357	5.8256
C13	2.8346	2.4684	4.2554	2.4422	1.4487	3.7739	5.0806	3.7245	2.4935	4.2612	5.1182	1.3529		4.9362	4.8688	3.7656	6.1684	2.1178	1.0814	5.8935	6.1377	4.0634	2.7170	5.3426	5.8256	4.6357
C14	2.8346	2.4684	2.4422	4.2554	3.7739	1.4487	3.7245	5.0806	4.2612	2.4935	1.3529	5.1182	4.9362		4.8688	3.7656	2.1178	6.1684	5.8935	1.0814	4.0634	6.1377	5.3426	2.7170	5.8256	4.6357
C15	2.8027	4.2381	2.4266	2.4266	5.0997	5.0997	1.3931	1.3931	6.4635	6.4635	3.7656	3.7656	4.8688	4.8688		7.0408	4.1018	4.1018	5.8379	5.8379	2.1484	2.1484	7.2198	7.2198	1.0801	8.1209
C16	4.2381	2.8027	5.0997	5.0997	2.4266	2.4266	6.4635	6.4635	1.3931	1.3931	4.8688	4.8688	3.7656	3.7656	7.0408		5.8379	5.8379	4.1018	4.1018	7.2198	7.2198	2.1484	2.1484	8.1209	1.0801
H17	3.4374	3.9159	2.1792	4.6342	5.3366	3.4281	2.7145	4.8801	6.1386	4.6083	1.0814	5.8935	6.1684	2.1178	4.1018	5.8379		6.7994	7.2277	2.4510	2.4888	5.9450	7.2029	4.7679	4.7905	6.7454
H18	3.4374	3.9159	4.6342	2.1792	3.4281	5.3366	4.8801	2.7145	4.6083	6.1386	5.8935	1.0814	2.1178	6.1684	4.1018	5.8379	6.7994		2.4510	7.2277	5.9450	2.4888	4.7679	7.2029	4.7905	6.7454
H19	3.9159	3.4374	5.3366	3.4281	2.1792	4.6342	6.1386	4.6083	2.7145	4.8801	6.1684	2.1178	1.0814	5.8935	5.8379	4.1018	7.2277	2.4510		6.7994	7.2029	4.7679	2.4888	5.9450	6.7454	4.7905
H20	3.9159	3.4374	3.4281	5.3366	4.6342	2.1792	4.6083	6.1386	4.8801	2.7145	2.1178	6.1684	5.8935	1.0814	5.8379	4.1018	2.4510	7.2277	6.7994		4.7679	7.2029	5.9450	2.4888	6.7454	4.7905
H21	3.4132	4.6191	2.1490	3.8942	5.8691	4.8887	1.0814	3.3969	7.0511	6.2728	2.7170	5.3426	6.1377	4.0634	2.1484	7.2198	2.4888	5.9450	7.2029	4.7679		4.2869	7.9944	6.7479	2.4696	8.2575
H22	3.4132	4.6191	3.8942	2.1490	4.8887	5.8691	3.3969	1.0814	6.2728	7.0511	5.3426	2.7170	4.0634	6.1377	2.1484	7.2198	5.9450	2.4888	4.7679	7.2029	4.2869		6.7479	7.9944	2.4696	8.2575
H23	4.6191	3.4132	5.8691	4.8887	2.1490	3.8942	7.0511	6.2728	1.0814	3.3969	6.1377	4.0634	2.7170	5.3426	7.2198	2.1484	7.2029	4.7679	2.4888	5.9450	7.9944	6.7479		4.2869	8.2575	2.4696
H24	4.6191	3.4132	4.8887	5.8691	3.8942	2.1490	6.2728	7.0511	3.3969	1.0814	4.0634	6.1377	5.3426	2.7170	7.2198	2.1484	4.7679	7.2029	5.9450	2.4888	6.7479	7.9944	4.2869		8.2575	2.4696
H25	3.8828	5.3182	3.4020	3.4020	6.1534	6.1534	2.1450	2.1450	7.5273	7.5273	4.6357	4.6357	5.8256	5.8256	1.0801	8.1209	4.7905	4.7905	6.7454	6.7454	2.4696	2.4696	8.2575	8.2575		9.2010
H26	5.3182	3.8828	6.1534	6.1534	3.4020	3.4020	7.5273	7.5273	2.1450	2.1450	5.8256	5.8256	4.6357	4.6357	8.1209	1.0801	6.7454	6.7454	4.7905	4.7905	8.2575	8.2575	2.4696	2.4696	9.2010

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.029	C1	C2	C6	120.029
C1	C3	C7	119.184	C1	C3	C11	118.687
C1	C4	C8	119.184	C1	C4	C12	118.687
C2	C1	C3	120.029	C2	C1	C4	120.029
C2	C5	C9	119.184	C2	C5	C13	118.687
C2	C6	C10	119.184	C2	C6	C14	118.687
C3	C1	C4	119.942	C3	C7	C15	120.600
C3	C7	H21	119.417	C3	C11	C14	121.284
C3	C11	H17	118.203	C4	C8	C15	120.600
C4	C8	H22	119.417	C4	C12	C13	121.284
C4	C12	H18	118.203	C5	C2	C6	119.942
C5	C9	C16	120.600	C5	C9	H23	119.417
C5	C13	C12	121.284	C5	C13	H19	118.203
C6	C10	C16	120.600	C6	C10	H24	119.417
C6	C14	C11	121.284	C6	C14	H20	118.203
C7	C3	C11	122.128	C7	C15	C8	120.488
C7	C15	H25	119.756	C8	C4	C12	122.128
C8	C15	H25	119.756	C9	C5	C13	122.128
C9	C16	C10	120.488	C9	C16	H26	119.756
C10	C6	C14	122.128	C10	C16	H26	119.756
C11	C14	H20	120.513	C12	C13	H19	120.513
C13	C12	H18	120.513	C14	C11	H17	120.513
C15	C7	H21	119.982	C15	C8	H22	119.982
C16	C9	H23	119.982	C16	C10	H24	119.982

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: CISD/6-31G

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: CISD/6-31G

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)