All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-615.145893
Energy at 298.15K	-615.156375
HF Energy	-615.145893
Nuclear repulsion energy	966.689466

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/cc-pVDZ

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	3225	3102	0.00
2	Ag	3215	3092	0.00
3	Ag	3198	3077	0.00
4	Ag	1709	1644	0.00
5	Ag	1622	1560	0.00
6	Ag	1469	1413	0.00
7	Ag	1363	1311	0.00
8	Ag	1283	1234	0.00
9	Ag	1158	1113	0.00
10	Ag	1099	1057	0.00
11	Ag	812	781	0.00
12	Ag	606	583	0.00
13	Ag	412	396	0.00
14	Au	995	957	0.00
15	Au	917	882	0.00
16	Au	703	677	0.00
17	Au	406	390	0.00
18	Au	154	148	0.00
19	B1g	930	894	0.00
20	B1g	828	796	0.00
21	B1g	546	526	0.00
22	B1g	252	243	0.00
23	B1u	3225	3102	46.43
24	B1u	3198	3077	0.01
25	B1u	3195	3073	2.09
26	B1u	1669	1606	12.31
27	B1u	1509	1452	3.97
28	B1u	1458	1403	8.56
29	B1u	1263	1215	3.64
30	B1u	1117	1075	9.49
31	B1u	1017	979	1.06
32	B1u	833	801	3.99
33	B1u	705	678	0.07
34	B1u	505	486	2.66
35	B2g	1002	964	0.00
36	B2g	987	950	0.00
37	B2g	897	862	0.00
38	B2g	795	765	0.00
39	B2g	594	571	0.00
40	B2g	520	501	0.00
41	B2g	266	255	0.00
42	B2u	3215	3092	49.53
43	B2u	3206	3084	17.48
44	B2u	1678	1614	3.63
45	B2u	1551	1492	2.13
46	B2u	1470	1414	3.88
47	B2u	1388	1335	5.84
48	B2u	1242	1195	0.44
49	B2u	1195	1150	17.24
50	B2u	1160	1116	0.63
51	B2u	993	955	0.00
52	B2u	550	529	2.55
53	B2u	358	345	1.60
54	B3g	3207	3084	0.00
55	B3g	3195	3073	0.00
56	B3g	1665	1602	0.00
57	B3g	1554	1495	0.00
58	B3g	1458	1402	0.00
59	B3g	1419	1365	0.00
60	B3g	1253	1205	0.00
61	B3g	1192	1146	0.00
62	B3g	1126	1083	0.00
63	B3g	747	719	0.00
64	B3g	506	487	0.00
65	B3g	462	444	0.00
66	B3u	994	957	1.02
67	B3u	876	843	74.21
68	B3u	765	736	10.78
69	B3u	743	715	40.31
70	B3u	505	486	1.23
71	B3u	218	209	8.78
72	B3u	100	96	0.53

Unscaled Zero Point Vibrational Energy (zpe) 45824.1 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 44078.2 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/cc-pVDZ

A	B	C
0.03380	0.01857	0.01198

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

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	1.233	1.426
C4	0.000	-1.233	1.426
C5	0.000	-1.233	-1.426
C6	0.000	1.233	-1.426
C7	0.000	1.209	2.828
C8	0.000	-1.209	2.828
C9	0.000	-1.209	-2.828
C10	0.000	1.209	-2.828
C11	0.000	2.459	0.680
C12	0.000	-2.459	0.680
C13	0.000	-2.459	-0.680
C14	0.000	2.459	-0.680
C15	0.000	0.000	3.518
C16	0.000	0.000	-3.518
H17	0.000	3.402	1.233
H18	0.000	-3.402	1.233
H19	0.000	-3.402	-1.233
H20	0.000	3.402	-1.233
H21	0.000	2.154	3.376
H22	0.000	-2.154	3.376
H23	0.000	-2.154	-3.376
H24	0.000	2.154	-3.376
H25	0.000	0.000	4.610
H26	0.000	0.000	-4.610

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		1.4237	1.4251	1.4251	2.4680	2.4680	2.4371	2.4371	3.7406	3.7406	2.4593	2.4593	2.8258	2.8258	2.8066	4.2303	3.4413	3.4413	3.9183	3.9183	3.4259	3.4259	4.6205	4.6205	3.8984	5.3221
C2	1.4237		2.4680	2.4680	1.4251	1.4251	3.7406	3.7406	2.4371	2.4371	2.8258	2.8258	2.4593	2.4593	4.2303	2.8066	3.9183	3.9183	3.4413	3.4413	4.6205	4.6205	3.4259	3.4259	5.3221	3.8984
C3	1.4251	2.4680		2.4667	3.7706	2.8518	1.4023	2.8161	4.9051	4.2540	1.4347	3.7669	4.2509	2.4370	2.4289	5.0958	2.1769	4.6390	5.3434	3.4309	2.1563	3.9085	5.8763	4.8892	3.4148	6.1609
C4	1.4251	2.4680	2.4667		2.8518	3.7706	2.8161	1.4023	4.2540	4.9051	3.7669	1.4347	2.4370	4.2509	2.4289	5.0958	4.6390	2.1769	3.4309	5.3434	3.9085	2.1563	4.8892	5.8763	3.4148	6.1609
C5	2.4680	1.4251	3.7706	2.8518		2.4667	4.9051	4.2540	1.4023	2.8161	4.2509	2.4370	1.4347	3.7669	5.0958	2.4289	5.3434	3.4309	2.1769	4.6390	5.8763	4.8892	2.1563	3.9085	6.1609	3.4148
C6	2.4680	1.4251	2.8518	3.7706	2.4667		4.2540	4.9051	2.8161	1.4023	2.4370	4.2509	3.7669	1.4347	5.0958	2.4289	3.4309	5.3434	4.6390	2.1769	4.8892	5.8763	3.9085	2.1563	6.1609	3.4148
C7	2.4371	3.7406	1.4023	2.8161	4.9051	4.2540		2.4177	6.1511	5.6560	2.4851	4.2504	5.0757	3.7245	1.3921	6.4605	2.7116	4.8786	6.1440	4.6152	1.0925	3.4072	7.0567	6.2754	2.1535	7.5359
C8	2.4371	3.7406	2.8161	1.4023	4.2540	4.9051	2.4177		5.6560	6.1511	4.2504	2.4851	3.7245	5.0757	1.3921	6.4605	4.8786	2.7116	4.6152	6.1440	3.4072	1.0925	6.2754	7.0567	2.1535	7.5359
C9	3.7406	2.4371	4.9051	4.2540	1.4023	2.8161	6.1511	5.6560		2.4177	5.0757	3.7245	2.4851	4.2504	6.4605	1.3921	6.1440	4.6152	2.7116	4.8786	7.0567	6.2754	1.0925	3.4072	7.5359	2.1535
C10	3.7406	2.4371	4.2540	4.9051	2.8161	1.4023	5.6560	6.1511	2.4177		3.7245	5.0757	4.2504	2.4851	6.4605	1.3921	4.6152	6.1440	4.8786	2.7116	6.2754	7.0567	3.4072	1.0925	7.5359	2.1535
C11	2.4593	2.8258	1.4347	3.7669	4.2509	2.4370	2.4851	4.2504	5.0757	3.7245		4.9182	5.1029	1.3607	3.7552	4.8659	1.0926	5.8867	6.1651	2.1329	2.7126	5.3429	6.1428	4.0676	4.6358	5.8342
C12	2.4593	2.8258	3.7669	1.4347	2.4370	4.2509	4.2504	2.4851	3.7245	5.0757	4.9182		1.3607	5.1029	3.7552	4.8659	5.8867	1.0926	2.1329	6.1651	5.3429	2.7126	4.0676	6.1428	4.6358	5.8342
C13	2.8258	2.4593	4.2509	2.4370	1.4347	3.7669	5.0757	3.7245	2.4851	4.2504	5.1029	1.3607		4.9182	4.8659	3.7552	6.1651	2.1329	1.0926	5.8867	6.1428	4.0676	2.7126	5.3429	5.8342	4.6358
C14	2.8258	2.4593	2.4370	4.2509	3.7669	1.4347	3.7245	5.0757	4.2504	2.4851	1.3607	5.1029	4.9182		4.8659	3.7552	2.1329	6.1651	5.8867	1.0926	4.0676	6.1428	5.3429	2.7126	5.8342	4.6358
C15	2.8066	4.2303	2.4289	2.4289	5.0958	5.0958	1.3921	1.3921	6.4605	6.4605	3.7552	3.7552	4.8659	4.8659		7.0368	4.0981	4.0981	5.8435	5.8435	2.1588	2.1588	7.2229	7.2229	1.0918	8.1287
C16	4.2303	2.8066	5.0958	5.0958	2.4289	2.4289	6.4605	6.4605	1.3921	1.3921	4.8659	4.8659	3.7552	3.7552	7.0368		5.8435	5.8435	4.0981	4.0981	7.2229	7.2229	2.1588	2.1588	8.1287	1.0918
H17	3.4413	3.9183	2.1769	4.6390	5.3434	3.4309	2.7116	4.8786	6.1440	4.6152	1.0926	5.8867	6.1651	2.1329	4.0981	5.8435		6.8033	7.2364	2.4659	2.4795	5.9546	7.2185	4.7746	4.7935	6.7612
H18	3.4413	3.9183	4.6390	2.1769	3.4309	5.3434	4.8786	2.7116	4.6152	6.1440	5.8867	1.0926	2.1329	6.1651	4.0981	5.8435	6.8033		2.4659	7.2364	5.9546	2.4795	4.7746	7.2185	4.7935	6.7612
H19	3.9183	3.4413	5.3434	3.4309	2.1769	4.6390	6.1440	4.6152	2.7116	4.8786	6.1651	2.1329	1.0926	5.8867	5.8435	4.0981	7.2364	2.4659		6.8033	7.2185	4.7746	2.4795	5.9546	6.7612	4.7935
H20	3.9183	3.4413	3.4309	5.3434	4.6390	2.1769	4.6152	6.1440	4.8786	2.7116	2.1329	6.1651	5.8867	1.0926	5.8435	4.0981	2.4659	7.2364	6.8033		4.7746	7.2185	5.9546	2.4795	6.7612	4.7935
H21	3.4259	4.6205	2.1563	3.9085	5.8763	4.8892	1.0925	3.4072	7.0567	6.2754	2.7126	5.3429	6.1428	4.0676	2.1588	7.2229	2.4795	5.9546	7.2185	4.7746		4.3081	8.0090	6.7516	2.4827	8.2714
H22	3.4259	4.6205	3.9085	2.1563	4.8892	5.8763	3.4072	1.0925	6.2754	7.0567	5.3429	2.7126	4.0676	6.1428	2.1588	7.2229	5.9546	2.4795	4.7746	7.2185	4.3081		6.7516	8.0090	2.4827	8.2714
H23	4.6205	3.4259	5.8763	4.8892	2.1563	3.9085	7.0567	6.2754	1.0925	3.4072	6.1428	4.0676	2.7126	5.3429	7.2229	2.1588	7.2185	4.7746	2.4795	5.9546	8.0090	6.7516		4.3081	8.2714	2.4827
H24	4.6205	3.4259	4.8892	5.8763	3.9085	2.1563	6.2754	7.0567	3.4072	1.0925	4.0676	6.1428	5.3429	2.7126	7.2229	2.1588	4.7746	7.2185	5.9546	2.4795	6.7516	8.0090	4.3081		8.2714	2.4827
H25	3.8984	5.3221	3.4148	3.4148	6.1609	6.1609	2.1535	2.1535	7.5359	7.5359	4.6358	4.6358	5.8342	5.8342	1.0918	8.1287	4.7935	4.7935	6.7612	6.7612	2.4827	2.4827	8.2714	8.2714		9.2205
H26	5.3221	3.8984	6.1609	6.1609	3.4148	3.4148	7.5359	7.5359	2.1535	2.1535	5.8342	5.8342	4.6358	4.6358	8.1287	1.0918	6.7612	6.7612	4.7935	4.7935	8.2714	8.2714	2.4827	2.4827	9.2205

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.069		C1	C2	C6	120.069
C1	C3	C7	119.069		C1	C3	C11	118.621
C1	C4	C8	119.069		C1	C4	C12	118.621
C2	C1	C3	120.069		C2	C1	C4	120.069
C2	C5	C9	119.069		C2	C5	C13	118.621
C2	C6	C10	119.069		C2	C6	C14	118.621
C3	C1	C4	119.861		C3	C7	C15	120.731
C3	C7	H21	119.093		C3	C11	C14	121.309
C3	C11	H17	118.308		C4	C8	C15	120.731
C4	C8	H22	119.093		C4	C12	C13	121.309
C4	C12	H18	118.308		C5	C2	C6	119.861
C5	C9	C16	120.731		C5	C9	H23	119.093
C5	C13	C12	121.309		C5	C13	H19	118.308
C6	C10	C16	120.731		C6	C10	H24	119.093
C6	C14	C11	121.309		C6	C14	H20	118.308
C7	C3	C11	122.309		C7	C15	C8	120.537
C7	C15	H25	119.731		C8	C4	C12	122.309
C8	C15	H25	119.731		C9	C5	C13	122.309
C9	C16	C10	120.537		C9	C16	H26	119.731
C10	C6	C14	122.309		C10	C16	H26	119.731
C11	C14	H20	120.382		C12	C13	H19	120.382
C13	C12	H18	120.382		C14	C11	H17	120.382
C15	C7	H21	120.176		C15	C8	H22	120.176
C16	C9	H23	120.176		C16	C10	H24	120.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.072
2	C	0.072
3	C	-0.031
4	C	-0.031
5	C	-0.031
6	C	-0.031
7	C	-0.005
8	C	-0.005
9	C	-0.005
10	C	-0.005
11	C	0.012
12	C	0.012
13	C	0.012
14	C	0.012
15	C	0.028
16	C	0.028
17	H	-0.012
18	H	-0.012
19	H	-0.012
20	H	-0.012
21	H	-0.014
22	H	-0.014
23	H	-0.014
24	H	-0.014
25	H	0.003
26	H	0.003

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -98.275 0.000 0.000 y 0.000 -79.271 0.000 z 0.000 0.000 -78.892

Traceless   x y z x -19.193 0.000 0.000 y 0.000 9.312 0.000 z 0.000 0.000 9.881

Polar 3z2-r2 19.762 x2-y2 -19.004 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	8.272	0.000	0.000
y	0.000	29.416	0.000
z	0.000	0.000	41.213

<r²> (average value of r²) Ų

<r2>	835.598
(<r2>)1/2	28.907