CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-615.500784
Energy at 298.15K	-615.510688
HF Energy	-615.500784
Nuclear repulsion energy	958.551703

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3117	3092	0.00
2	A_g	3107	3082	0.00
3	A_g	3091	3066	0.00
4	A_g	1615	1602	0.00
5	A_g	1555	1542	0.00
6	A_g	1390	1379	0.00
7	A_g	1321	1310	0.00
8	A_g	1240	1230	0.00
9	A_g	1144	1135	0.00
10	A_g	1067	1059	0.00
11	A_g	792	786	0.00
12	A_g	579	574	0.00
13	A_g	401	398	0.00
14	A_u	930	922	0.00
15	A_u	862	855	0.00
16	A_u	671	665	0.00
17	A_u	391	388	0.00
18	A_u	150	149	0.00
19	B_1g	879	872	0.00
20	B_1g	795	788	0.00
21	B_1g	531	527	0.00
22	B_1g	244	243	0.00
23	B_1u	3117	3091	98.07
24	B_1u	3092	3067	0.67
25	B_1u	3087	3062	4.58
26	B_1u	1587	1574	10.11
27	B_1u	1452	1440	0.02
28	B_1u	1424	1412	9.67
29	B_1u	1242	1232	1.91
30	B_1u	1090	1082	4.60
31	B_1u	982	974	0.68
32	B_1u	812	805	2.24
33	B_1u	685	680	0.05
34	B_1u	493	489	2.43
35	B_2g	942	934	0.00
36	B_2g	923	915	0.00
37	B_2g	828	821	0.00
38	B_2g	763	756	0.00
39	B_2g	567	563	0.00
40	B_2g	500	496	0.00
41	B_2g	260	258	0.00
42	B_2u	3107	3082	104.72
43	B_2u	3098	3073	18.57
44	B_2u	1598	1585	4.06
45	B_2u	1474	1462	2.41
46	B_2u	1424	1412	0.81
47	B_2u	1332	1321	5.44
48	B_2u	1207	1198	0.01
49	B_2u	1180	1171	11.78
50	B_2u	1155	1145	0.52
51	B_2u	956	948	0.15
52	B_2u	540	536	2.26
53	B_2u	350	347	1.25
54	B_3g	3099	3074	0.00
55	B_3g	3088	3063	0.00
56	B_3g	1572	1559	0.00
57	B_3g	1500	1488	0.00
58	B_3g	1411	1400	0.00
59	B_3g	1374	1363	0.00
60	B_3g	1235	1225	0.00
61	B_3g	1175	1165	0.00
62	B_3g	1101	1092	0.00
63	B_3g	729	723	0.00
64	B_3g	495	491	0.00
65	B_3g	450	446	0.00
66	B_3u	930	923	1.27
67	B_3u	838	831	83.61
68	B_3u	738	732	7.79
69	B_3u	709	703	22.80
70	B_3u	487	483	0.86
71	B_3u	214	212	4.98
72	B_3u	99	98	0.30

Unscaled Zero Point Vibrational Energy (zpe) 44189.7 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 43831.7 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 BLYP/6-31G*

A	B	C
0.03323	0.01824	0.01178

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

Geometric Data calculated at BLYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.722
C2	0.000	-0.722
C3	1.243	1.442
C4	-1.243	1.442
C5	-1.243	-1.442
C6	1.243	-1.442
C7	1.220	2.856
C8	-1.220	2.856
C9	-1.220	-2.856
C10	1.220	-2.856
C11	2.482	0.685
C12	-2.482	0.685
C13	-2.482	-0.685
C14	2.482	-0.685
C15	0.000	3.554
C16	0.000	-3.554
H17	3.423	1.243
H18	-3.423	1.243
H19	-3.423	-1.243
H20	3.423	-1.243
H21	2.165	3.407
H22	-2.165	3.407
H23	-2.165	-3.407
H24	2.165	-3.407
H25	0.000	4.647
H26	0.000	-4.647

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		1.4435	1.4370	1.4370	2.4956	2.4956	2.4587	2.4587	3.7804	3.7804	2.4824	2.4824	2.8531	2.8531	2.8320	4.2754	3.4628	3.4628	3.9471	3.9471	3.4496	3.4496	4.6621	4.6621	3.9255	5.3689
C2	1.4435		2.4956	2.4956	1.4370	1.4370	3.7804	3.7804	2.4587	2.4587	2.8531	2.8531	2.4824	2.4824	4.2754	2.8320	3.9471	3.9471	3.4628	3.4628	4.6621	4.6621	3.4496	3.4496	5.3689	3.9255
C3	1.4370	2.4956		2.4867	3.8082	2.8842	1.4146	2.8405	4.9543	4.2986	1.4517	3.8016	4.2900	2.4616	2.4505	5.1482	2.1890	4.6709	5.3840	3.4586	2.1705	3.9345	5.9273	4.9360	3.4378	6.2149
C4	1.4370	2.4956	2.4867		2.8842	3.8082	2.8405	1.4146	4.2986	4.9543	3.8016	1.4517	2.4616	4.2900	2.4505	5.1482	4.6709	2.1890	3.4586	5.3840	3.9345	2.1705	4.9360	5.9273	3.4378	6.2149
C5	2.4956	1.4370	3.8082	2.8842		2.4867	4.9543	4.2986	1.4146	2.8405	4.2900	2.4616	1.4517	3.8016	5.1482	2.4505	5.3840	3.4586	2.1890	4.6709	5.9273	4.9360	2.1705	3.9345	6.2149	3.4378
C6	2.4956	1.4370	2.8842	3.8082	2.4867		4.2986	4.9543	2.8405	1.4146	2.4616	4.2900	3.8016	1.4517	5.1482	2.4505	3.4586	5.3840	4.6709	2.1890	4.9360	5.9273	3.9345	2.1705	6.2149	3.4378
C7	2.4587	3.7804	1.4146	2.8405	4.9543	4.2986		2.4398	6.2121	5.7129	2.5116	4.2918	5.1232	3.7597	1.4051	6.5252	2.7309	4.9155	6.1940	4.6541	1.0940	3.4297	7.1198	6.3344	2.1668	7.6022
C8	2.4587	3.7804	2.8405	1.4146	4.2986	4.9543	2.4398		5.7129	6.2121	4.2918	2.5116	3.7597	5.1232	1.4051	6.5252	4.9155	2.7309	4.6541	6.1940	3.4297	1.0940	6.3344	7.1198	2.1668	7.6022
C9	3.7804	2.4587	4.9543	4.2986	1.4146	2.8405	6.2121	5.7129		2.4398	5.1232	3.7597	2.5116	4.2918	6.5252	1.4051	6.1940	4.6541	2.7309	4.9155	7.1198	6.3344	1.0940	3.4297	7.6022	2.1668
C10	3.7804	2.4587	4.2986	4.9543	2.8405	1.4146	5.7129	6.2121	2.4398		3.7597	5.1232	4.2918	2.5116	6.5252	1.4051	4.6541	6.1940	4.9155	2.7309	6.3344	7.1198	3.4297	1.0940	7.6022	2.1668
C11	2.4824	2.8531	1.4517	3.8016	4.2900	2.4616	2.5116	4.2918	5.1232	3.7597		4.9642	5.1498	1.3702	3.7934	4.9121	1.0941	5.9317	6.2122	2.1456	2.7403	5.3858	6.1923	4.1044	4.6754	5.8817
C12	2.4824	2.8531	3.8016	1.4517	2.4616	4.2900	4.2918	2.5116	3.7597	5.1232	4.9642		1.3702	5.1498	3.7934	4.9121	5.9317	1.0941	2.1456	6.2122	5.3858	2.7403	4.1044	6.1923	4.6754	5.8817
C13	2.8531	2.4824	4.2900	2.4616	1.4517	3.8016	5.1232	3.7597	2.5116	4.2918	5.1498	1.3702		4.9642	4.9121	3.7934	6.2122	2.1456	1.0941	5.9317	6.1923	4.1044	2.7403	5.3858	5.8817	4.6754
C14	2.8531	2.4824	2.4616	4.2900	3.8016	1.4517	3.7597	5.1232	4.2918	2.5116	1.3702	5.1498	4.9642		4.9121	3.7934	2.1456	6.2122	5.9317	1.0941	4.1044	6.1923	5.3858	2.7403	5.8817	4.6754
C15	2.8320	4.2754	2.4505	2.4505	5.1482	5.1482	1.4051	1.4051	6.5252	6.5252	3.7934	3.7934	4.9121	4.9121		7.1074	4.1301	4.1301	5.8931	5.8931	2.1702	2.1702	7.2898	7.2898	1.0935	8.2009
C16	4.2754	2.8320	5.1482	5.1482	2.4505	2.4505	6.5252	6.5252	1.4051	1.4051	4.9121	4.9121	3.7934	3.7934	7.1074		5.8931	5.8931	4.1301	4.1301	7.2898	7.2898	2.1702	2.1702	8.2009	1.0935
H17	3.4628	3.9471	2.1890	4.6709	5.3840	3.4586	2.7309	4.9155	6.1940	4.6541	1.0941	5.9317	6.2122	2.1456	4.1301	5.8931		6.8466	7.2840	2.4862	2.5031	5.9929	7.2702	4.8173	4.8277	6.8128
H18	3.4628	3.9471	4.6709	2.1890	3.4586	5.3840	4.9155	2.7309	4.6541	6.1940	5.9317	1.0941	2.1456	6.2122	4.1301	5.8931	6.8466		2.4862	7.2840	5.9929	2.5031	4.8173	7.2702	4.8277	6.8128
H19	3.9471	3.4628	5.3840	3.4586	2.1890	4.6709	6.1940	4.6541	2.7309	4.9155	6.2122	2.1456	1.0941	5.9317	5.8931	4.1301	7.2840	2.4862		6.8466	7.2702	4.8173	2.5031	5.9929	6.8128	4.8277
H20	3.9471	3.4628	3.4586	5.3840	4.6709	2.1890	4.6541	6.1940	4.9155	2.7309	2.1456	6.2122	5.9317	1.0941	5.8931	4.1301	2.4862	7.2840	6.8466		4.8173	7.2702	5.9929	2.5031	6.8128	4.8277
H21	3.4496	4.6621	2.1705	3.9345	5.9273	4.9360	1.0940	3.4297	7.1198	6.3344	2.7403	5.3858	6.1923	4.1044	2.1702	7.2898	2.5031	5.9929	7.2702	4.8173		4.3306	8.0738	6.8141	2.4953	8.3402
H22	3.4496	4.6621	3.9345	2.1705	4.9360	5.9273	3.4297	1.0940	6.3344	7.1198	5.3858	2.7403	4.1044	6.1923	2.1702	7.2898	5.9929	2.5031	4.8173	7.2702	4.3306		6.8141	8.0738	2.4953	8.3402
H23	4.6621	3.4496	5.9273	4.9360	2.1705	3.9345	7.1198	6.3344	1.0940	3.4297	6.1923	4.1044	2.7403	5.3858	7.2898	2.1702	7.2702	4.8173	2.5031	5.9929	8.0738	6.8141		4.3306	8.3402	2.4953
H24	4.6621	3.4496	4.9360	5.9273	3.9345	2.1705	6.3344	7.1198	3.4297	1.0940	4.1044	6.1923	5.3858	2.7403	7.2898	2.1702	4.8173	7.2702	5.9929	2.5031	6.8141	8.0738	4.3306		8.3402	2.4953
H25	3.9255	5.3689	3.4378	3.4378	6.2149	6.2149	2.1668	2.1668	7.6022	7.6022	4.6754	4.6754	5.8817	5.8817	1.0935	8.2009	4.8277	4.8277	6.8128	6.8128	2.4953	2.4953	8.3402	8.3402		9.2944
H26	5.3689	3.9255	6.2149	6.2149	3.4378	3.4378	7.6022	7.6022	2.1668	2.1668	5.8817	5.8817	4.6754	4.6754	8.2009	1.0935	6.8128	6.8128	4.8277	4.8277	8.3402	8.3402	2.4953	2.4953	9.2944

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.086	C1	C2	C6	120.086
C1	C3	C7	119.136	C1	C3	C11	118.485
C1	C4	C8	119.136	C1	C4	C12	118.485
C2	C1	C3	120.086	C2	C1	C4	120.086
C2	C5	C9	119.136	C2	C5	C13	118.485
C2	C6	C10	119.136	C2	C6	C14	118.485
C3	C1	C4	119.828	C3	C7	C15	120.702
C3	C7	H21	119.268	C3	C11	C14	121.429
C3	C11	H17	117.908	C4	C8	C15	120.702
C4	C8	H22	119.268	C4	C12	C13	121.429
C4	C12	H18	117.908	C5	C2	C6	119.828
C5	C9	C16	120.702	C5	C9	H23	119.268
C5	C13	C12	121.429	C5	C13	H19	117.908
C6	C10	C16	120.702	C6	C10	H24	119.268
C6	C14	C11	121.429	C6	C14	H20	117.908
C7	C3	C11	122.379	C7	C15	C8	120.497
C7	C15	H25	119.751	C8	C4	C12	122.379
C8	C15	H25	119.751	C9	C5	C13	122.379
C9	C16	C10	120.497	C9	C16	H26	119.751
C10	C6	C14	122.379	C10	C16	H26	119.751
C11	C14	H20	120.663	C12	C13	H19	120.663
C13	C12	H18	120.663	C14	C11	H17	120.663
C15	C7	H21	120.030	C15	C8	H22	120.030
C16	C9	H23	120.030	C16	C10	H24	120.030

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.005
2	C	0.005
3	C	0.192
4	C	0.192
5	C	0.192
6	C	0.192
7	C	-0.211
8	C	-0.211
9	C	-0.211
10	C	-0.211
11	C	-0.185
12	C	-0.185
13	C	-0.185
14	C	-0.185
15	C	-0.092
16	C	-0.092
17	H	0.099
18	H	0.099
19	H	0.099
20	H	0.099
21	H	0.099
22	H	0.099
23	H	0.099
24	H	0.099
25	H	0.100
26	H	0.100

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-96.141	0.000	0.000
y	0.000	-80.365	0.000
z	0.000	0.000	-80.015

Traceless
	x	y	z
x	-15.951	0.000	0.000
y	0.000	7.713	0.000
z	0.000	0.000	8.237

Polar
3z²-r²	16.475
x²-y²	-15.776
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.296	0.000	0.000
y	0.000	29.710	0.000
z	0.000	0.000	41.766

<r²> (average value of r²) Å²

<r²>	849.125
(<r²>)^1/2	29.140

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: BLYP/6-31G*

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: BLYP/6-31G*

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)