All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-615.179184
Energy at 298.15K	-615.189203
HF Energy	-615.179184
Nuclear repulsion energy	964.938619

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 PBEPBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	Ag	3117	3096	0.00
2	Ag	3106	3085	0.00
3	Ag	3092	3070	0.00
4	Ag	1621	1609	0.00
5	Ag	1551	1541	0.00
6	Ag	1402	1392	0.00
7	Ag	1321	1312	0.00
8	Ag	1241	1233	0.00
9	Ag	1129	1121	0.00
10	Ag	1065	1057	0.00
11	Ag	792	786	0.00
12	Ag	586	582	0.00
13	Ag	400	398	0.00
14	Au	941	934	0.00
15	Au	870	864	0.00
16	Au	672	668	0.00
17	Au	389	386	0.00
18	Au	146	145	0.00
19	B1g	884	877	0.00
20	B1g	789	784	0.00
21	B1g	521	517	0.00
22	B1g	241	239	0.00
23	B1u	3117	3095	57.01
24	B1u	3092	3071	0.13
25	B1u	3087	3066	3.30
26	B1u	1590	1579	10.84
27	B1u	1450	1440	2.61
28	B1u	1416	1406	7.39
29	B1u	1233	1224	2.79
30	B1u	1085	1077	7.93
31	B1u	989	982	1.20
32	B1u	811	805	3.03
33	B1u	687	682	0.00
34	B1u	490	486	2.83
35	B2g	949	943	0.00
36	B2g	935	929	0.00
37	B2g	847	841	0.00
38	B2g	758	752	0.00
39	B2g	572	568	0.00
40	B2g	498	495	0.00
41	B2g	254	252	0.00
42	B2u	3106	3084	64.61
43	B2u	3099	3078	17.40
44	B2u	1599	1588	3.27
45	B2u	1475	1465	2.47
46	B2u	1419	1409	2.92
47	B2u	1346	1336	5.19
48	B2u	1207	1198	0.45
49	B2u	1165	1157	14.99
50	B2u	1139	1131	0.61
51	B2u	962	955	0.00
52	B2u	535	531	2.07
53	B2u	348	346	1.56
54	B3g	3099	3078	0.00
55	B3g	3087	3066	0.00
56	B3g	1581	1570	0.00
57	B3g	1494	1484	0.00
58	B3g	1398	1389	0.00
59	B3g	1383	1374	0.00
60	B3g	1225	1216	0.00
61	B3g	1163	1155	0.00
62	B3g	1100	1092	0.00
63	B3g	728	723	0.00
64	B3g	492	488	0.00
65	B3g	449	446	0.00
66	B3u	942	936	0.79
67	B3u	834	829	86.25
68	B3u	728	723	12.40
69	B3u	708	703	41.88
70	B3u	484	481	1.64
71	B3u	206	204	8.68
72	B3u	95	94	0.55

Unscaled Zero Point Vibrational Energy (zpe) 44162.8 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 43858.1 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 PBEPBE/cc-pVTZ

A	B	C
0.03369	0.01849	0.01194

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.712
C2	0.000	0.000	-0.712
C3	0.000	1.238	1.429
C4	0.000	-1.238	1.429
C5	0.000	-1.238	-1.429
C6	0.000	1.238	-1.429
C7	0.000	1.211	2.835
C8	0.000	-1.211	2.835
C9	0.000	-1.211	-2.835
C10	0.000	1.211	-2.835
C11	0.000	2.462	0.683
C12	0.000	-2.462	0.683
C13	0.000	-2.462	-0.683
C14	0.000	2.462	-0.683
C15	0.000	0.000	3.525
C16	0.000	0.000	-3.525
H17	0.000	3.405	1.235
H18	0.000	-3.405	1.235
H19	0.000	-3.405	-1.235
H20	0.000	3.405	-1.235
H21	0.000	2.155	3.382
H22	0.000	-2.155	3.382
H23	0.000	-2.155	-3.382
H24	0.000	2.155	-3.382
H25	0.000	0.000	4.616
H26	0.000	0.000	-4.616

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		1.4240	1.4301	1.4301	2.4727	2.4727	2.4437	2.4437	3.7476	3.7476	2.4624	2.4624	2.8298	2.8298	2.8135	4.2375	3.4444	3.4444	3.9217	3.9217	3.4318	3.4318	4.6272	4.6272	3.9044	5.3284
C2	1.4240		2.4727	2.4727	1.4301	1.4301	3.7476	3.7476	2.4437	2.4437	2.8298	2.8298	2.4624	2.4624	4.2375	2.8135	3.9217	3.9217	3.4444	3.4444	4.6272	4.6272	3.4318	3.4318	5.3284	3.9044
C3	1.4301	2.4727		2.4751	3.7804	2.8574	1.4060	2.8236	4.9164	4.2633	1.4339	3.7742	4.2599	2.4409	2.4348	5.1064	2.1757	4.6462	5.3518	3.4335	2.1586	3.9153	5.8873	4.8979	3.4195	6.1705
C4	1.4301	2.4727	2.4751		2.8574	3.7804	2.8236	1.4060	4.2633	4.9164	3.7742	1.4339	2.4409	4.2599	2.4348	5.1064	4.6462	2.1757	3.4335	5.3518	3.9153	2.1586	4.8979	5.8873	3.4195	6.1705
C5	2.4727	1.4301	3.7804	2.8574		2.4751	4.9164	4.2633	1.4060	2.8236	4.2599	2.4409	1.4339	3.7742	5.1064	2.4348	5.3518	3.4335	2.1757	4.6462	5.8873	4.8979	2.1586	3.9153	6.1705	3.4195
C6	2.4727	1.4301	2.8574	3.7804	2.4751		4.2633	4.9164	2.8236	1.4060	2.4409	4.2599	3.7742	1.4339	5.1064	2.4348	3.4335	5.3518	4.6462	2.1757	4.8979	5.8873	3.9153	2.1586	6.1705	3.4195
C7	2.4437	3.7476	1.4060	2.8236	4.9164	4.2633		2.4223	6.1648	5.6690	2.4890	4.2572	5.0858	3.7332	1.3944	6.4743	2.7149	4.8852	6.1532	4.6225	1.0918	3.4110	7.0700	6.2882	2.1545	7.5487
C8	2.4437	3.7476	2.8236	1.4060	4.2633	4.9164	2.4223		5.6690	6.1648	4.2572	2.4890	3.7332	5.0858	1.3944	6.4743	4.8852	2.7149	4.6225	6.1532	3.4110	1.0918	6.2882	7.0700	2.1545	7.5487
C9	3.7476	2.4437	4.9164	4.2633	1.4060	2.8236	6.1648	5.6690		2.4223	5.0858	3.7332	2.4890	4.2572	6.4743	1.3944	6.1532	4.6225	2.7149	4.8852	7.0700	6.2882	1.0918	3.4110	7.5487	2.1545
C10	3.7476	2.4437	4.2633	4.9164	2.8236	1.4060	5.6690	6.1648	2.4223		3.7332	5.0858	4.2572	2.4890	6.4743	1.3944	4.6225	6.1532	4.8852	2.7149	6.2882	7.0700	3.4110	1.0918	7.5487	2.1545
C11	2.4624	2.8298	1.4339	3.7742	4.2599	2.4409	2.4890	4.2572	5.0858	3.7332		4.9244	5.1103	1.3656	3.7608	4.8757	1.0920	5.8927	6.1721	2.1364	2.7170	5.3489	6.1522	4.0768	4.6407	5.8433
C12	2.4624	2.8298	3.7742	1.4339	2.4409	4.2599	4.2572	2.4890	3.7332	5.0858	4.9244		1.3656	5.1103	3.7608	4.8757	5.8927	1.0920	2.1364	6.1721	5.3489	2.7170	4.0768	6.1522	4.6407	5.8433
C13	2.8298	2.4624	4.2599	2.4409	1.4339	3.7742	5.0858	3.7332	2.4890	4.2572	5.1103	1.3656		4.9244	4.8757	3.7608	6.1721	2.1364	1.0920	5.8927	6.1522	4.0768	2.7170	5.3489	5.8433	4.6407
C14	2.8298	2.4624	2.4409	4.2599	3.7742	1.4339	3.7332	5.0858	4.2572	2.4890	1.3656	5.1103	4.9244		4.8757	3.7608	2.1364	6.1721	5.8927	1.0920	4.0768	6.1522	5.3489	2.7170	5.8433	4.6407
C15	2.8135	4.2375	2.4348	2.4348	5.1064	5.1064	1.3944	1.3944	6.4743	6.4743	3.7608	3.7608	4.8757	4.8757		7.0510	4.1036	4.1036	5.8522	5.8522	2.1602	2.1602	7.2364	7.2364	1.0909	8.1419
C16	4.2375	2.8135	5.1064	5.1064	2.4348	2.4348	6.4743	6.4743	1.3944	1.3944	4.8757	4.8757	3.7608	3.7608	7.0510		5.8522	5.8522	4.1036	4.1036	7.2364	7.2364	2.1602	2.1602	8.1419	1.0909
H17	3.4444	3.9217	2.1757	4.6462	5.3518	3.4335	2.7149	4.8852	6.1532	4.6225	1.0920	5.8927	6.1721	2.1364	4.1036	5.8522		6.8091	7.2429	2.4690	2.4847	5.9605	7.2270	4.7829	4.7988	6.7693
H18	3.4444	3.9217	4.6462	2.1757	3.4335	5.3518	4.8852	2.7149	4.6225	6.1532	5.8927	1.0920	2.1364	6.1721	4.1036	5.8522	6.8091		2.4690	7.2429	5.9605	2.4847	4.7829	7.2270	4.7988	6.7693
H19	3.9217	3.4444	5.3518	3.4335	2.1757	4.6462	6.1532	4.6225	2.7149	4.8852	6.1721	2.1364	1.0920	5.8927	5.8522	4.1036	7.2429	2.4690		6.8091	7.2270	4.7829	2.4847	5.9605	6.7693	4.7988
H20	3.9217	3.4444	3.4335	5.3518	4.6462	2.1757	4.6225	6.1532	4.8852	2.7149	2.1364	6.1721	5.8927	1.0920	5.8522	4.1036	2.4690	7.2429	6.8091		4.7829	7.2270	5.9605	2.4847	6.7693	4.7988
H21	3.4318	4.6272	2.1586	3.9153	5.8873	4.8979	1.0918	3.4110	7.0700	6.2882	2.7170	5.3489	6.1522	4.0768	2.1602	7.2364	2.4847	5.9605	7.2270	4.7829		4.3110	8.0217	6.7648	2.4837	8.2841
H22	3.4318	4.6272	3.9153	2.1586	4.8979	5.8873	3.4110	1.0918	6.2882	7.0700	5.3489	2.7170	4.0768	6.1522	2.1602	7.2364	5.9605	2.4847	4.7829	7.2270	4.3110		6.7648	8.0217	2.4837	8.2841
H23	4.6272	3.4318	5.8873	4.8979	2.1586	3.9153	7.0700	6.2882	1.0918	3.4110	6.1522	4.0768	2.7170	5.3489	7.2364	2.1602	7.2270	4.7829	2.4847	5.9605	8.0217	6.7648		4.3110	8.2841	2.4837
H24	4.6272	3.4318	4.8979	5.8873	3.9153	2.1586	6.2882	7.0700	3.4110	1.0918	4.0768	6.1522	5.3489	2.7170	7.2364	2.1602	4.7829	7.2270	5.9605	2.4847	6.7648	8.0217	4.3110		8.2841	2.4837
H25	3.9044	5.3284	3.4195	3.4195	6.1705	6.1705	2.1545	2.1545	7.5487	7.5487	4.6407	4.6407	5.8433	5.8433	1.0909	8.1419	4.7988	4.7988	6.7693	6.7693	2.4837	2.4837	8.2841	8.2841		9.2328
H26	5.3284	3.9044	6.1705	6.1705	3.4195	3.4195	7.5487	7.5487	2.1545	2.1545	5.8433	5.8433	4.6407	4.6407	8.1419	1.0909	6.7693	6.7693	4.7988	4.7988	8.2841	8.2841	2.4837	2.4837	9.2328

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.076		C1	C2	C6	120.076
C1	C3	C7	119.000		C1	C3	C11	118.578
C1	C4	C8	119.000		C1	C4	C12	118.578
C2	C1	C3	120.076		C2	C1	C4	120.076
C2	C5	C9	119.000		C2	C5	C13	118.578
C2	C6	C10	119.000		C2	C6	C14	118.578
C3	C1	C4	119.848		C3	C7	C15	120.781
C3	C7	H21	119.048		C3	C11	C14	121.346
C3	C11	H17	118.307		C4	C8	C15	120.781
C4	C8	H22	119.048		C4	C12	C13	121.346
C4	C12	H18	118.307		C5	C2	C6	119.848
C5	C9	C16	120.781		C5	C9	H23	119.048
C5	C13	C12	121.346		C5	C13	H19	118.307
C6	C10	C16	120.781		C6	C10	H24	119.048
C6	C14	C11	121.346		C6	C14	H20	118.307
C7	C3	C11	122.421		C7	C15	C8	120.589
C7	C15	H25	119.705		C8	C4	C12	122.421
C8	C15	H25	119.705		C9	C5	C13	122.421
C9	C16	C10	120.589		C9	C16	H26	119.705
C10	C6	C14	122.421		C10	C16	H26	119.705
C11	C14	H20	120.348		C12	C13	H19	120.348
C13	C12	H18	120.348		C14	C11	H17	120.348
C15	C7	H21	120.171		C15	C8	H22	120.171
C16	C9	H23	120.171		C16	C10	H24	120.171

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.083
2	C	0.083
3	C	0.054
4	C	0.054
5	C	0.054
6	C	0.054
7	C	-0.121
8	C	-0.121
9	C	-0.121
10	C	-0.121
11	C	-0.136
12	C	-0.136
13	C	-0.136
14	C	-0.136
15	C	-0.127
16	C	-0.127
17	H	0.088
18	H	0.088
19	H	0.088
20	H	0.088
21	H	0.087
22	H	0.087
23	H	0.087
24	H	0.087
25	H	0.098
26	H	0.098

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.122 0.000 0.000 y 0.000 -80.714 0.000 z 0.000 0.000 -80.482

Traceless   x y z x -17.524 0.000 0.000 y 0.000 8.588 0.000 z 0.000 0.000 8.936

Polar 3z2-r2 17.872 x2-y2 -17.408 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	11.237	0.000	0.000
y	0.000	31.507	0.000
z	0.000	0.000	43.759

<r²> (average value of r²) Ų

<r2>	839.120
(<r2>)1/2	28.968