CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-615.328247
Energy at 298.15K	-615.316829
HF Energy	-615.773134
Nuclear repulsion energy	965.389180

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3205	3078	0.00
2	A_g	3195	3069	0.00
3	A_g	3179	3053	0.00
4	A_g	1686	1620	0.00
5	A_g	1614	1550	0.00
6	A_g	1442	1384	0.00
7	A_g	1362	1308	0.00
8	A_g	1276	1225	0.00
9	A_g	1177	1131	0.00
10	A_g	1101	1057	0.00
11	A_g	815	782	0.00
12	A_g	598	574	0.00
13	A_g	412	396	0.00
14	A_u	973	934	0.00
15	A_u	900	864	0.00
16	A_u	692	664	0.00
17	A_u	404	388	0.00
18	A_u	155	149	0.00
19	B_1g	916	880	0.00
20	B_1g	821	788	0.00
21	B_1g	545	523	0.00
22	B_1g	253	243	0.00
23	B_1u	3205	3078	80.89
24	B_1u	3180	3054	0.43
25	B_1u	3176	3050	3.02
26	B_1u	1652	1586	12.27
27	B_1u	1497	1438	0.28
28	B_1u	1473	1415	11.11
29	B_1u	1278	1227	2.57
30	B_1u	1123	1079	5.19
31	B_1u	1015	974	0.78
32	B_1u	836	803	3.27
33	B_1u	705	677	0.17
34	B_1u	506	486	2.44
35	B_2g	985	946	0.00
36	B_2g	965	926	0.00
37	B_2g	849	815	0.00
38	B_2g	789	757	0.00
39	B_2g	587	563	0.00
40	B_2g	517	497	0.00
41	B_2g	267	256	0.00
42	B_2u	3195	3069	84.35
43	B_2u	3186	3060	18.78
44	B_2u	1663	1597	4.39
45	B_2u	1532	1471	2.82
46	B_2u	1473	1414	1.85
47	B_2u	1361	1307	5.46
48	B_2u	1242	1193	0.06
49	B_2u	1215	1166	12.72
50	B_2u	1179	1132	0.38
51	B_2u	985	946	0.16
52	B_2u	554	532	2.62
53	B_2u	359	345	1.31
54	B_3g	3187	3061	0.00
55	B_3g	3176	3050	0.00
56	B_3g	1640	1575	0.00
57	B_3g	1552	1490	0.00
58	B_3g	1450	1392	0.00
59	B_3g	1417	1361	0.00
60	B_3g	1271	1221	0.00
61	B_3g	1207	1159	0.00
62	B_3g	1132	1087	0.00
63	B_3g	750	720	0.00
64	B_3g	508	488	0.00
65	B_3g	462	444	0.00
66	B_3u	973	934	1.78
67	B_3u	866	832	96.78
68	B_3u	763	733	9.86
69	B_3u	729	700	25.21
70	B_3u	502	482	1.12
71	B_3u	219	211	5.96
72	B_3u	101	97	0.35

Unscaled Zero Point Vibrational Energy (zpe) 45584.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 43774.9 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 B3LYP/6-31G*

A	B	C
0.03369	0.01851	0.01195

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.713
C2	0.000	-0.713
C3	1.236	1.429
C4	-1.236	1.429
C5	-1.236	-1.429
C6	1.236	-1.429
C7	1.211	2.833
C8	-1.211	2.833
C9	-1.211	-2.833
C10	1.211	-2.833
C11	2.464	0.681
C12	-2.464	0.681
C13	-2.464	-0.681
C14	2.464	-0.681
C15	0.000	3.524
C16	0.000	-3.524
H17	3.402	1.230
H18	-3.402	1.230
H19	-3.402	-1.230
H20	3.402	-1.230
H21	2.151	3.380
H22	-2.151	3.380
H23	-2.151	-3.380
H24	2.151	-3.380
H25	0.000	4.611
H26	0.000	-4.611

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		1.4266	1.4285	1.4285	2.4735	2.4735	2.4410	2.4410	3.7472	3.7472	2.4641	2.4641	2.8309	2.8309	2.8107	4.2372	3.4413	3.4413	3.9183	3.9183	3.4256	3.4256	4.6236	4.6236	3.8974	5.3239
C2	1.4266		2.4735	2.4735	1.4285	1.4285	3.7472	3.7472	2.4410	2.4410	2.8309	2.8309	2.4641	2.4641	4.2372	2.8107	3.9183	3.9183	3.4413	3.4413	4.6236	4.6236	3.4256	3.4256	5.3239	3.8974
C3	1.4285	2.4735		2.4725	3.7792	2.8582	1.4041	2.8210	4.9145	4.2622	1.4377	3.7750	4.2594	2.4410	2.4324	5.1050	2.1751	4.6427	5.3468	3.4299	2.1543	3.9084	5.8818	4.8950	3.4133	6.1650
C4	1.4285	2.4735	2.4725		2.8582	3.7792	2.8210	1.4041	4.2622	4.9145	3.7750	1.4377	2.4410	4.2594	2.4324	5.1050	4.6427	2.1751	3.4299	5.3468	3.9084	2.1543	4.8950	5.8818	3.4133	6.1650
C5	2.4735	1.4285	3.7792	2.8582		2.4725	4.9145	4.2622	1.4041	2.8210	4.2594	2.4410	1.4377	3.7750	5.1050	2.4324	5.3468	3.4299	2.1751	4.6427	5.8818	4.8950	2.1543	3.9084	6.1650	3.4133
C6	2.4735	1.4285	2.8582	3.7792	2.4725		4.2622	4.9145	2.8210	1.4041	2.4410	4.2594	3.7750	1.4377	5.1050	2.4324	3.4299	5.3468	4.6427	2.1751	4.8950	5.8818	3.9084	2.1543	6.1650	3.4133
C7	2.4410	3.7472	1.4041	2.8210	4.9145	4.2622		2.4212	6.1616	5.6660	2.4905	4.2584	5.0841	3.7306	1.3939	6.4712	2.7150	4.8833	6.1473	4.6167	1.0874	3.4053	7.0637	6.2834	2.1508	7.5414
C8	2.4410	3.7472	2.8210	1.4041	4.2622	4.9145	2.4212		5.6660	6.1616	4.2584	2.4905	3.7306	5.0841	1.3939	6.4712	4.8833	2.7150	4.6167	6.1473	3.4053	1.0874	6.2834	7.0637	2.1508	7.5414
C9	3.7472	2.4410	4.9145	4.2622	1.4041	2.8210	6.1616	5.6660		2.4212	5.0841	3.7306	2.4905	4.2584	6.4712	1.3939	6.1473	4.6167	2.7150	4.8833	7.0637	6.2834	1.0874	3.4053	7.5414	2.1508
C10	3.7472	2.4410	4.2622	4.9145	2.8210	1.4041	5.6660	6.1616	2.4212		3.7306	5.0841	4.2584	2.4905	6.4712	1.3939	4.6167	6.1473	4.8833	2.7150	6.2834	7.0637	3.4053	1.0874	7.5414	2.1508
C11	2.4641	2.8309	1.4377	3.7750	4.2594	2.4410	2.4905	4.2584	5.0841	3.7306		4.9277	5.1123	1.3615	3.7622	4.8734	1.0875	5.8917	6.1695	2.1291	2.7171	5.3457	6.1466	4.0726	4.6384	5.8369
C12	2.4641	2.8309	3.7750	1.4377	2.4410	4.2594	4.2584	2.4905	3.7306	5.0841	4.9277		1.3615	5.1123	3.7622	4.8734	5.8917	1.0875	2.1291	6.1695	5.3457	2.7171	4.0726	6.1466	4.6384	5.8369
C13	2.8309	2.4641	4.2594	2.4410	1.4377	3.7750	5.0841	3.7306	2.4905	4.2584	5.1123	1.3615		4.9277	4.8734	3.7622	6.1695	2.1291	1.0875	5.8917	6.1466	4.0726	2.7171	5.3457	5.8369	4.6384
C14	2.8309	2.4641	2.4410	4.2594	3.7750	1.4377	3.7306	5.0841	4.2584	2.4905	1.3615	5.1123	4.9277		4.8734	3.7622	2.1291	6.1695	5.8917	1.0875	4.0726	6.1466	5.3457	2.7171	5.8369	4.6384
C15	2.8107	4.2372	2.4324	2.4324	5.1050	5.1050	1.3939	1.3939	6.4712	6.4712	3.7622	3.7622	4.8734	4.8734		7.0479	4.1031	4.1031	5.8462	5.8462	2.1553	2.1553	7.2309	7.2309	1.0867	8.1346
C16	4.2372	2.8107	5.1050	5.1050	2.4324	2.4324	6.4712	6.4712	1.3939	1.3939	4.8734	4.8734	3.7622	3.7622	7.0479		5.8462	5.8462	4.1031	4.1031	7.2309	7.2309	2.1553	2.1553	8.1346	1.0867
H17	3.4413	3.9183	2.1751	4.6427	5.3468	3.4299	2.7150	4.8833	6.1473	4.6167	1.0875	5.8917	6.1695	2.1291	4.1031	5.8462		6.8044	7.2357	2.4607	2.4873	5.9542	7.2171	4.7770	4.7960	6.7596
H18	3.4413	3.9183	4.6427	2.1751	3.4299	5.3468	4.8833	2.7150	4.6167	6.1473	5.8917	1.0875	2.1291	6.1695	4.1031	5.8462	6.8044		2.4607	7.2357	5.9542	2.4873	4.7770	7.2171	4.7960	6.7596
H19	3.9183	3.4413	5.3468	3.4299	2.1751	4.6427	6.1473	4.6167	2.7150	4.8833	6.1695	2.1291	1.0875	5.8917	5.8462	4.1031	7.2357	2.4607		6.8044	7.2171	4.7770	2.4873	5.9542	6.7596	4.7960
H20	3.9183	3.4413	3.4299	5.3468	4.6427	2.1751	4.6167	6.1473	4.8833	2.7150	2.1291	6.1695	5.8917	1.0875	5.8462	4.1031	2.4607	7.2357	6.8044		4.7770	7.2171	5.9542	2.4873	6.7596	4.7960
H21	3.4256	4.6236	2.1543	3.9084	5.8818	4.8950	1.0874	3.4053	7.0637	6.2834	2.7171	5.3457	6.1466	4.0726	2.1553	7.2309	2.4873	5.9542	7.2171	4.7770		4.3010	8.0119	6.7595	2.4779	8.2748
H22	3.4256	4.6236	3.9084	2.1543	4.8950	5.8818	3.4053	1.0874	6.2834	7.0637	5.3457	2.7171	4.0726	6.1466	2.1553	7.2309	5.9542	2.4873	4.7770	7.2171	4.3010		6.7595	8.0119	2.4779	8.2748
H23	4.6236	3.4256	5.8818	4.8950	2.1543	3.9084	7.0637	6.2834	1.0874	3.4053	6.1466	4.0726	2.7171	5.3457	7.2309	2.1553	7.2171	4.7770	2.4873	5.9542	8.0119	6.7595		4.3010	8.2748	2.4779
H24	4.6236	3.4256	4.8950	5.8818	3.9084	2.1543	6.2834	7.0637	3.4053	1.0874	4.0726	6.1466	5.3457	2.7171	7.2309	2.1553	4.7770	7.2171	5.9542	2.4873	6.7595	8.0119	4.3010		8.2748	2.4779
H25	3.8974	5.3239	3.4133	3.4133	6.1650	6.1650	2.1508	2.1508	7.5414	7.5414	4.6384	4.6384	5.8369	5.8369	1.0867	8.1346	4.7960	4.7960	6.7596	6.7596	2.4779	2.4779	8.2748	8.2748		9.2213
H26	5.3239	3.8974	6.1650	6.1650	3.4133	3.4133	7.5414	7.5414	2.1508	2.1508	5.8369	5.8369	4.6384	4.6384	8.1346	1.0867	6.7596	6.7596	4.7960	4.7960	8.2748	8.2748	2.4779	2.4779	9.2213

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.072	C1	C2	C6	120.072
C1	C3	C7	119.154	C1	C3	C11	118.540
C1	C4	C8	119.154	C1	C4	C12	118.540
C2	C1	C3	120.072	C2	C1	C4	120.072
C2	C5	C9	119.154	C2	C5	C13	118.540
C2	C6	C10	119.154	C2	C6	C14	118.540
C3	C1	C4	119.856	C3	C7	C15	120.668
C3	C7	H21	119.282	C3	C11	C14	121.388
C3	C11	H17	117.960	C4	C8	C15	120.668
C4	C8	H22	119.282	C4	C12	C13	121.388
C4	C12	H18	117.960	C5	C2	C6	119.856
C5	C9	C16	120.668	C5	C9	H23	119.282
C5	C13	C12	121.388	C5	C13	H19	117.960
C6	C10	C16	120.668	C6	C10	H24	119.282
C6	C14	C11	121.388	C6	C14	H20	117.960
C7	C3	C11	122.306	C7	C15	C8	120.501
C7	C15	H25	119.750	C8	C4	C12	122.306
C8	C15	H25	119.750	C9	C5	C13	122.306
C9	C16	C10	120.501	C9	C16	H26	119.750
C10	C6	C14	122.306	C10	C16	H26	119.750
C11	C14	H20	120.652	C12	C13	H19	120.652
C13	C12	H18	120.652	C14	C11	H17	120.652
C15	C7	H21	120.050	C15	C8	H22	120.050
C16	C9	H23	120.050	C16	C10	H24	120.050

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.012
2	C	-0.012
3	C	0.164
4	C	0.164
5	C	0.164
6	C	0.164
7	C	-0.226
8	C	-0.226
9	C	-0.226
10	C	-0.226
11	C	-0.195
12	C	-0.195
13	C	-0.195
14	C	-0.195
15	C	-0.122
16	C	-0.122
17	H	0.130
18	H	0.130
19	H	0.130
20	H	0.130
21	H	0.129
22	H	0.129
23	H	0.129
24	H	0.129
25	H	0.130
26	H	0.130

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	837.575
(<r²>)^1/2	28.941

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: G3B3

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: G3B3

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)