All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-615.210250
Energy at 298.15K	-615.220587
HF Energy	-615.210250
Nuclear repulsion energy	969.430246

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 HSEh1PBE/6-311G*

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	3213	3083	0.00
2	Ag	3203	3073	0.00
3	Ag	3186	3057	0.00
4	Ag	1703	1634	0.00
5	Ag	1621	1556	0.00
6	Ag	1458	1399	0.00
7	Ag	1368	1313	0.00
8	Ag	1283	1231	0.00
9	Ag	1173	1126	0.00
10	Ag	1103	1058	0.00
11	Ag	817	784	0.00
12	Ag	604	580	0.00
13	Ag	413	397	0.00
14	Au	968	928	0.00
15	Au	894	857	0.00
16	Au	687	660	0.00
17	Au	402	386	0.00
18	Au	152	146	0.00
19	B1g	910	873	0.00
20	B1g	812	779	0.00
21	B1g	537	515	0.00
22	B1g	250	240	0.00
23	B1u	3212	3083	78.33
24	B1u	3186	3058	0.34
25	B1u	3183	3054	3.92
26	B1u	1666	1598	13.97
27	B1u	1508	1447	2.99
28	B1u	1472	1413	9.19
29	B1u	1276	1225	3.99
30	B1u	1124	1078	8.47
31	B1u	1021	980	1.16
32	B1u	838	804	4.13
33	B1u	708	679	0.06
34	B1u	507	486	2.69
35	B2g	981	942	0.00
36	B2g	962	923	0.00
37	B2g	838	804	0.00
38	B2g	780	749	0.00
39	B2g	587	563	0.00
40	B2g	513	493	0.00
41	B2g	262	252	0.00
42	B2u	3202	3073	80.13
43	B2u	3194	3065	23.89
44	B2u	1674	1606	4.32
45	B2u	1544	1482	2.45
46	B2u	1477	1417	4.39
47	B2u	1375	1320	6.38
48	B2u	1247	1197	0.12
49	B2u	1212	1163	16.67
50	B2u	1173	1125	0.45
51	B2u	992	952	0.00
52	B2u	553	531	2.55
53	B2u	359	345	1.60
54	B3g	3194	3065	0.00
55	B3g	3183	3054	0.00
56	B3g	1659	1592	0.00
57	B3g	1557	1494	0.00
58	B3g	1447	1389	0.00
59	B3g	1433	1375	0.00
60	B3g	1269	1218	0.00
61	B3g	1206	1157	0.00
62	B3g	1135	1089	0.00
63	B3g	751	721	0.00
64	B3g	508	488	0.00
65	B3g	463	445	0.00
66	B3u	971	932	0.93
67	B3u	858	824	123.50
68	B3u	754	723	16.47
69	B3u	724	695	42.11
70	B3u	499	479	1.99
71	B3u	215	206	11.84
72	B3u	99	95	0.74

Unscaled Zero Point Vibrational Energy (zpe) 45651.9 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 43807.5 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 HSEh1PBE/6-311G*

A	B	C
0.03398	0.01867	0.01205

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.710
C2	0.000	0.000	-0.710
C3	0.000	1.230	1.422
C4	0.000	-1.230	1.422
C5	0.000	-1.230	-1.422
C6	0.000	1.230	-1.422
C7	0.000	1.205	2.820
C8	0.000	-1.205	2.820
C9	0.000	-1.205	-2.820
C10	0.000	1.205	-2.820
C11	0.000	2.453	0.678
C12	0.000	-2.453	0.678
C13	0.000	-2.453	-0.678
C14	0.000	2.453	-0.678
C15	0.000	0.000	3.509
C16	0.000	0.000	-3.509
H17	0.000	3.391	1.226
H18	0.000	-3.391	1.226
H19	0.000	-3.391	-1.226
H20	0.000	3.391	-1.226
H21	0.000	2.144	3.367
H22	0.000	-2.144	3.367
H23	0.000	-2.144	-3.367
H24	0.000	2.144	-3.367
H25	0.000	0.000	4.594
H26	0.000	0.000	-4.594

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		1.4203	1.4216	1.4216	2.4620	2.4620	2.4303	2.4303	3.7307	3.7307	2.4533	2.4533	2.8186	2.8186	2.7984	4.2187	3.4302	3.4302	3.9050	3.9050	3.4141	3.4141	4.6066	4.6066	3.8840	5.3043
C2	1.4203		2.4620	2.4620	1.4216	1.4216	3.7307	3.7307	2.4303	2.4303	2.8186	2.8186	2.4533	2.4533	4.2187	2.7984	3.9050	3.9050	3.4302	3.4302	4.6066	4.6066	3.4141	3.4141	5.3043	3.8840
C3	1.4216	2.4620		2.4606	3.7613	2.8447	1.3983	2.8085	4.8922	4.2429	1.4316	3.7579	4.2401	2.4303	2.4220	5.0821	2.1698	4.6257	5.3266	3.4182	2.1486	3.8948	5.8588	4.8757	3.4020	6.1410
C4	1.4216	2.4620	2.4606		2.8447	3.7613	2.8085	1.3983	4.2429	4.8922	3.7579	1.4316	2.4303	4.2401	2.4220	5.0821	4.6257	2.1698	3.4182	5.3266	3.8948	2.1486	4.8757	5.8588	3.4020	6.1410
C5	2.4620	1.4216	3.7613	2.8447		2.4606	4.8922	4.2429	1.3983	2.8085	4.2401	2.4303	1.4316	3.7579	5.0821	2.4220	5.3266	3.4182	2.1698	4.6257	5.8588	4.8757	2.1486	3.8948	6.1410	3.4020
C6	2.4620	1.4216	2.8447	3.7613	2.4606		4.2429	4.8922	2.8085	1.3983	2.4303	4.2401	3.7579	1.4316	5.0821	2.4220	3.4182	5.3266	4.6257	2.1698	4.8757	5.8588	3.8948	2.1486	6.1410	3.4020
C7	2.4303	3.7307	1.3983	2.8085	4.8922	4.2429		2.4109	6.1344	5.6408	2.4793	4.2397	5.0619	3.7142	1.3880	6.4428	2.7054	4.8652	6.1240	4.5991	1.0864	3.3941	7.0359	6.2581	2.1446	7.5119
C8	2.4303	3.7307	2.8085	1.3983	4.2429	4.8922	2.4109		5.6408	6.1344	4.2397	2.4793	3.7142	5.0619	1.3880	6.4428	4.8652	2.7054	4.5991	6.1240	3.3941	1.0864	6.2581	7.0359	2.1446	7.5119
C9	3.7307	2.4303	4.8922	4.2429	1.3983	2.8085	6.1344	5.6408		2.4109	5.0619	3.7142	2.4793	4.2397	6.4428	1.3880	6.1240	4.5991	2.7054	4.8652	7.0359	6.2581	1.0864	3.3941	7.5119	2.1446
C10	3.7307	2.4303	4.2429	4.8922	2.8085	1.3983	5.6408	6.1344	2.4109		3.7142	5.0619	4.2397	2.4793	6.4428	1.3880	4.5991	6.1240	4.8652	2.7054	6.2581	7.0359	3.3941	1.0864	7.5119	2.1446
C11	2.4533	2.8186	1.4316	3.7579	4.2401	2.4303	2.4793	4.2397	5.0619	3.7142		4.9062	5.0901	1.3559	3.7457	4.8523	1.0865	5.8699	6.1466	2.1226	2.7066	5.3261	6.1235	4.0566	4.6211	5.8148
C12	2.4533	2.8186	3.7579	1.4316	2.4303	4.2401	4.2397	2.4793	3.7142	5.0619	4.9062		1.3559	5.0901	3.7457	4.8523	5.8699	1.0865	2.1226	6.1466	5.3261	2.7066	4.0566	6.1235	4.6211	5.8148
C13	2.8186	2.4533	4.2401	2.4303	1.4316	3.7579	5.0619	3.7142	2.4793	4.2397	5.0901	1.3559		4.9062	4.8523	3.7457	6.1466	2.1226	1.0865	5.8699	6.1235	4.0566	2.7066	5.3261	5.8148	4.6211
C14	2.8186	2.4533	2.4303	4.2401	3.7579	1.4316	3.7142	5.0619	4.2397	2.4793	1.3559	5.0901	4.9062		4.8523	3.7457	2.1226	6.1466	5.8699	1.0865	4.0566	6.1235	5.3261	2.7066	5.8148	4.6211
C15	2.7984	4.2187	2.4220	2.4220	5.0821	5.0821	1.3880	1.3880	6.4428	6.4428	3.7457	3.7457	4.8523	4.8523		7.0172	4.0878	4.0878	5.8239	5.8239	2.1491	2.1491	7.2021	7.2021	1.0856	8.1027
C16	4.2187	2.7984	5.0821	5.0821	2.4220	2.4220	6.4428	6.4428	1.3880	1.3880	4.8523	4.8523	3.7457	3.7457	7.0172		5.8239	5.8239	4.0878	4.0878	7.2021	7.2021	2.1491	2.1491	8.1027	1.0856
H17	3.4302	3.9050	2.1698	4.6257	5.3266	3.4182	2.7054	4.8652	6.1240	4.5991	1.0865	5.8699	6.1466	2.1226	4.0878	5.8239		6.7824	7.2121	2.4522	2.4774	5.9351	7.1929	4.7592	4.7795	6.7361
H18	3.4302	3.9050	4.6257	2.1698	3.4182	5.3266	4.8652	2.7054	4.5991	6.1240	5.8699	1.0865	2.1226	6.1466	4.0878	5.8239	6.7824		2.4522	7.2121	5.9351	2.4774	4.7592	7.1929	4.7795	6.7361
H19	3.9050	3.4302	5.3266	3.4182	2.1698	4.6257	6.1240	4.5991	2.7054	4.8652	6.1466	2.1226	1.0865	5.8699	5.8239	4.0878	7.2121	2.4522		6.7824	7.1929	4.7592	2.4774	5.9351	6.7361	4.7795
H20	3.9050	3.4302	3.4182	5.3266	4.6257	2.1698	4.5991	6.1240	4.8652	2.7054	2.1226	6.1466	5.8699	1.0865	5.8239	4.0878	2.4522	7.2121	6.7824		4.7592	7.1929	5.9351	2.4774	6.7361	4.7795
H21	3.4141	4.6066	2.1486	3.8948	5.8588	4.8757	1.0864	3.3941	7.0359	6.2581	2.7066	5.3261	6.1235	4.0566	2.1491	7.2021	2.4774	5.9351	7.1929	4.7592		4.2888	7.9835	6.7337	2.4707	8.2448
H22	3.4141	4.6066	3.8948	2.1486	4.8757	5.8588	3.3941	1.0864	6.2581	7.0359	5.3261	2.7066	4.0566	6.1235	2.1491	7.2021	5.9351	2.4774	4.7592	7.1929	4.2888		6.7337	7.9835	2.4707	8.2448
H23	4.6066	3.4141	5.8588	4.8757	2.1486	3.8948	7.0359	6.2581	1.0864	3.3941	6.1235	4.0566	2.7066	5.3261	7.2021	2.1491	7.1929	4.7592	2.4774	5.9351	7.9835	6.7337		4.2888	8.2448	2.4707
H24	4.6066	3.4141	4.8757	5.8588	3.8948	2.1486	6.2581	7.0359	3.3941	1.0864	4.0566	6.1235	5.3261	2.7066	7.2021	2.1491	4.7592	7.1929	5.9351	2.4774	6.7337	7.9835	4.2888		8.2448	2.4707
H25	3.8840	5.3043	3.4020	3.4020	6.1410	6.1410	2.1446	2.1446	7.5119	7.5119	4.6211	4.6211	5.8148	5.8148	1.0856	8.1027	4.7795	4.7795	6.7361	6.7361	2.4707	2.4707	8.2448	8.2448		9.1883
H26	5.3043	3.8840	6.1410	6.1410	3.4020	3.4020	7.5119	7.5119	2.1446	2.1446	5.8148	5.8148	4.6211	4.6211	8.1027	1.0856	6.7361	6.7361	4.7795	4.7795	8.2448	8.2448	2.4707	2.4707	9.1883

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.065		C1	C2	C6	120.065
C1	C3	C7	119.045		C1	C3	C11	118.601
C1	C4	C8	119.045		C1	C4	C12	118.601
C2	C1	C3	120.065		C2	C1	C4	120.065
C2	C5	C9	119.045		C2	C5	C13	118.601
C2	C6	C10	119.045		C2	C6	C14	118.601
C3	C1	C4	119.869		C3	C7	C15	120.741
C3	C7	H21	119.179		C3	C11	C14	121.334
C3	C11	H17	118.365		C4	C8	C15	120.741
C4	C8	H22	119.179		C4	C12	C13	121.334
C4	C12	H18	118.365		C5	C2	C6	119.869
C5	C9	C16	120.741		C5	C9	H23	119.179
C5	C13	C12	121.334		C5	C13	H19	118.365
C6	C10	C16	120.741		C6	C10	H24	119.179
C6	C14	C11	121.334		C6	C14	H20	118.365
C7	C3	C11	122.354		C7	C15	C8	120.557
C7	C15	H25	119.721		C8	C4	C12	122.354
C8	C15	H25	119.721		C9	C5	C13	122.354
C9	C16	C10	120.557		C9	C16	H26	119.721
C10	C6	C14	122.354		C10	C16	H26	119.721
C11	C14	H20	120.301		C12	C13	H19	120.301
C13	C12	H18	120.301		C14	C11	H17	120.301
C15	C7	H21	120.079		C15	C8	H22	120.079
C16	C9	H23	120.079		C16	C10	H24	120.079

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.056
2	C	-0.056
3	C	0.076
4	C	0.076
5	C	0.076
6	C	0.076
7	C	-0.232
8	C	-0.232
9	C	-0.232
10	C	-0.232
11	C	-0.218
12	C	-0.218
13	C	-0.218
14	C	-0.218
15	C	-0.203
16	C	-0.203
17	H	0.201
18	H	0.201
19	H	0.201
20	H	0.201
21	H	0.202
22	H	0.202
23	H	0.202
24	H	0.202
25	H	0.202
26	H	0.202

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.446 0.000 0.000 y 0.000 -78.525 0.000 z 0.000 0.000 -78.141

Traceless   x y z x -21.113 0.000 0.000 y 0.000 10.269 0.000 z 0.000 0.000 10.844

Polar 3z2-r2 21.688 x2-y2 -20.921 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	9.170	0.000	0.000
y	0.000	29.114	0.000
z	0.000	0.000	40.886

<r²> (average value of r²) Ų

<r2>	831.181
(<r2>)1/2	28.830