All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-608.091892
Energy at 298.15K	-608.101395
HF Energy	-608.091892
Nuclear repulsion energy	957.022393

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 B3PW91/STO-3G

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	3494	3092	0.00
2	Ag	3489	3088	0.00
3	Ag	3471	3072	0.00
4	Ag	1779	1575	0.00
5	Ag	1711	1514	0.00
6	Ag	1522	1347	0.00
7	Ag	1427	1263	0.00
8	Ag	1337	1183	0.00
9	Ag	1231	1089	0.00
10	Ag	1153	1021	0.00
11	Ag	846	749	0.00
12	Ag	621	549	0.00
13	Ag	421	373	0.00
14	Au	1049	929	0.00
15	Au	968	857	0.00
16	Au	716	634	0.00
17	Au	409	362	0.00
18	Au	157	139	0.00
19	B1g	975	862	0.00
20	B1g	864	765	0.00
21	B1g	547	484	0.00
22	B1g	256	226	0.00
23	B1u	3494	3092	31.19
24	B1u	3470	3071	1.40
25	B1u	3467	3069	33.96
26	B1u	1747	1546	9.48
27	B1u	1580	1398	4.38
28	B1u	1552	1374	22.00
29	B1u	1340	1186	6.26
30	B1u	1175	1040	0.25
31	B1u	1059	937	1.39
32	B1u	867	768	2.40
33	B1u	728	644	1.81
34	B1u	520	460	0.44
35	B2g	1053	932	0.00
36	B2g	1045	925	0.00
37	B2g	881	779	0.00
38	B2g	832	736	0.00
39	B2g	610	540	0.00
40	B2g	528	467	0.00
41	B2g	268	237	0.00
42	B2u	3489	3088	4.38
43	B2u	3481	3081	15.67
44	B2u	1763	1561	12.06
45	B2u	1622	1436	3.39
46	B2u	1555	1376	6.07
47	B2u	1397	1236	4.28
48	B2u	1300	1150	0.02
49	B2u	1267	1121	5.68
50	B2u	1227	1086	0.07
51	B2u	1027	909	5.26
52	B2u	567	501	2.67
53	B2u	365	323	0.48
54	B3g	3481	3081	0.00
55	B3g	3468	3069	0.00
56	B3g	1735	1536	0.00
57	B3g	1641	1452	0.00
58	B3g	1521	1346	0.00
59	B3g	1462	1294	0.00
60	B3g	1330	1177	0.00
61	B3g	1263	1117	0.00
62	B3g	1179	1043	0.00
63	B3g	775	686	0.00
64	B3g	519	459	0.00
65	B3g	475	420	0.00
66	B3u	1047	926	0.42
67	B3u	896	793	55.08
68	B3u	801	709	6.73
69	B3u	756	669	11.25
70	B3u	510	451	0.75
71	B3u	220	195	4.12
72	B3u	101	90	0.31

Unscaled Zero Point Vibrational Energy (zpe) 48446.6 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 42875.2 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 B3PW91/STO-3G

A	B	C
0.03307	0.01820	0.01174

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.722
C2	0.000	0.000	-0.722
C3	0.000	1.245	1.442
C4	0.000	-1.245	1.442
C5	0.000	-1.245	-1.442
C6	0.000	1.245	-1.442
C7	0.000	1.220	2.858
C8	0.000	-1.220	2.858
C9	0.000	-1.220	-2.858
C10	0.000	1.220	-2.858
C11	0.000	2.489	0.683
C12	0.000	-2.489	0.683
C13	0.000	-2.489	-0.683
C14	0.000	2.489	-0.683
C15	0.000	0.000	3.552
C16	0.000	0.000	-3.552
H17	0.000	3.434	1.242
H18	0.000	-3.434	1.242
H19	0.000	-3.434	-1.242
H20	0.000	3.434	-1.242
H21	0.000	2.167	3.411
H22	0.000	-2.167	3.411
H23	0.000	-2.167	-3.411
H24	0.000	2.167	-3.411
H25	0.000	0.000	4.649
H26	0.000	0.000	-4.649

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		1.4430	1.4387	1.4387	2.4962	2.4962	2.4600	2.4600	3.7815	3.7815	2.4894	2.4894	2.8582	2.8582	2.8304	4.2734	3.4732	3.4732	3.9557	3.9557	3.4541	3.4541	4.6664	4.6664	3.9279	5.3709
C2	1.4430		2.4962	2.4962	1.4387	1.4387	3.7815	3.7815	2.4600	2.4600	2.8582	2.8582	2.4894	2.4894	4.2734	2.8304	3.9557	3.9557	3.4732	3.4732	4.6664	4.6664	3.4541	3.4541	5.3709	3.9279
C3	1.4387	2.4962		2.4909	3.8104	2.8835	1.4164	2.8428	4.9562	4.2998	1.4566	3.8107	4.2968	2.4623	2.4503	5.1467	2.1976	4.6837	5.3944	3.4630	2.1743	3.9402	5.9327	4.9395	3.4409	6.2172
C4	1.4387	2.4962	2.4909		2.8835	3.8104	2.8428	1.4164	4.2998	4.9562	3.8107	1.4566	2.4623	4.2968	2.4503	5.1467	4.6837	2.1976	3.4630	5.3944	3.9402	2.1743	4.9395	5.9327	3.4409	6.2172
C5	2.4962	1.4387	3.8104	2.8835		2.4909	4.9562	4.2998	1.4164	2.8428	4.2968	2.4623	1.4566	3.8107	5.1467	2.4503	5.3944	3.4630	2.1976	4.6837	5.9327	4.9395	2.1743	3.9402	6.2172	3.4409
C6	2.4962	1.4387	2.8835	3.8104	2.4909		4.2998	4.9562	2.8428	1.4164	2.4623	4.2968	3.8107	1.4566	5.1467	2.4503	3.4630	5.3944	4.6837	2.1976	4.9395	5.9327	3.9402	2.1743	6.2172	3.4409
C7	2.4600	3.7815	1.4164	2.8428	4.9562	4.2998		2.4391	6.2146	5.7159	2.5180	4.2991	5.1279	3.7620	1.4032	6.5249	2.7413	4.9261	6.2020	4.6598	1.0974	3.4319	7.1254	6.3401	2.1671	7.6057
C8	2.4600	3.7815	2.8428	1.4164	4.2998	4.9562	2.4391		5.7159	6.2146	4.2991	2.5180	3.7620	5.1279	1.4032	6.5249	4.9261	2.7413	4.6598	6.2020	3.4319	1.0974	6.3401	7.1254	2.1671	7.6057
C9	3.7815	2.4600	4.9562	4.2998	1.4164	2.8428	6.2146	5.7159		2.4391	5.1279	3.7620	2.5180	4.2991	6.5249	1.4032	6.2020	4.6598	2.7413	4.9261	7.1254	6.3401	1.0974	3.4319	7.6057	2.1671
C10	3.7815	2.4600	4.2998	4.9562	2.8428	1.4164	5.7159	6.2146	2.4391		3.7620	5.1279	4.2991	2.5180	6.5249	1.4032	4.6598	6.2020	4.9261	2.7413	6.3401	7.1254	3.4319	1.0974	7.6057	2.1671
C11	2.4894	2.8582	1.4566	3.8107	4.2968	2.4623	2.5180	4.2991	5.1279	3.7620		4.9781	5.1624	1.3668	3.7979	4.9126	1.0977	5.9493	6.2281	2.1448	2.7464	5.3965	6.2005	4.1069	4.6824	5.8851
C12	2.4894	2.8582	3.8107	1.4566	2.4623	4.2968	4.2991	2.5180	3.7620	5.1279	4.9781		1.3668	5.1624	3.7979	4.9126	5.9493	1.0977	2.1448	6.2281	5.3965	2.7464	4.1069	6.2005	4.6824	5.8851
C13	2.8582	2.4894	4.2968	2.4623	1.4566	3.8107	5.1279	3.7620	2.5180	4.2991	5.1624	1.3668		4.9781	4.9126	3.7979	6.2281	2.1448	1.0977	5.9493	6.2005	4.1069	2.7464	5.3965	5.8851	4.6824
C14	2.8582	2.4894	2.4623	4.2968	3.8107	1.4566	3.7620	5.1279	4.2991	2.5180	1.3668	5.1624	4.9781		4.9126	3.7979	2.1448	6.2281	5.9493	1.0977	4.1069	6.2005	5.3965	2.7464	5.8851	4.6824
C15	2.8304	4.2734	2.4503	2.4503	5.1467	5.1467	1.4032	1.4032	6.5249	6.5249	3.7979	3.7979	4.9126	4.9126		7.1039	4.1386	4.1386	5.8970	5.8970	2.1720	2.1720	7.2924	7.2924	1.0974	8.2013
C16	4.2734	2.8304	5.1467	5.1467	2.4503	2.4503	6.5249	6.5249	1.4032	1.4032	4.9126	4.9126	3.7979	3.7979	7.1039		5.8970	5.8970	4.1386	4.1386	7.2924	7.2924	2.1720	2.1720	8.2013	1.0974
H17	3.4732	3.9557	2.1976	4.6837	5.3944	3.4630	2.7413	4.9261	6.2020	4.6598	1.0977	5.9493	6.2281	2.1448	4.1386	5.8970		6.8680	7.3034	2.4840	2.5116	6.0067	7.2819	4.8222	4.8376	6.8191
H18	3.4732	3.9557	4.6837	2.1976	3.4630	5.3944	4.9261	2.7413	4.6598	6.2020	5.9493	1.0977	2.1448	6.2281	4.1386	5.8970	6.8680		2.4840	7.3034	6.0067	2.5116	4.8222	7.2819	4.8376	6.8191
H19	3.9557	3.4732	5.3944	3.4630	2.1976	4.6837	6.2020	4.6598	2.7413	4.9261	6.2281	2.1448	1.0977	5.9493	5.8970	4.1386	7.3034	2.4840		6.8680	7.2819	4.8222	2.5116	6.0067	6.8191	4.8376
H20	3.9557	3.4732	3.4630	5.3944	4.6837	2.1976	4.6598	6.2020	4.9261	2.7413	2.1448	6.2281	5.9493	1.0977	5.8970	4.1386	2.4840	7.3034	6.8680		4.8222	7.2819	6.0067	2.5116	6.8191	4.8376
H21	3.4541	4.6664	2.1743	3.9402	5.9327	4.9395	1.0974	3.4319	7.1254	6.3401	2.7464	5.3965	6.2005	4.1069	2.1720	7.2924	2.5116	6.0067	7.2819	4.8222		4.3349	8.0826	6.8218	2.4963	8.3466
H22	3.4541	4.6664	3.9402	2.1743	4.9395	5.9327	3.4319	1.0974	6.3401	7.1254	5.3965	2.7464	4.1069	6.2005	2.1720	7.2924	6.0067	2.5116	4.8222	7.2819	4.3349		6.8218	8.0826	2.4963	8.3466
H23	4.6664	3.4541	5.9327	4.9395	2.1743	3.9402	7.1254	6.3401	1.0974	3.4319	6.2005	4.1069	2.7464	5.3965	7.2924	2.1720	7.2819	4.8222	2.5116	6.0067	8.0826	6.8218		4.3349	8.3466	2.4963
H24	4.6664	3.4541	4.9395	5.9327	3.9402	2.1743	6.3401	7.1254	3.4319	1.0974	4.1069	6.2005	5.3965	2.7464	7.2924	2.1720	4.8222	7.2819	6.0067	2.5116	6.8218	8.0826	4.3349		8.3466	2.4963
H25	3.9279	5.3709	3.4409	3.4409	6.2172	6.2172	2.1671	2.1671	7.6057	7.6057	4.6824	4.6824	5.8851	5.8851	1.0974	8.2013	4.8376	4.8376	6.8191	6.8191	2.4963	2.4963	8.3466	8.3466		9.2987
H26	5.3709	3.9279	6.2172	6.2172	3.4409	3.4409	7.6057	7.6057	2.1671	2.1671	5.8851	5.8851	4.6824	4.6824	8.2013	1.0974	6.8191	6.8191	4.8376	4.8376	8.3466	8.3466	2.4963	2.4963	9.2987

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.041		C1	C2	C6	120.041
C1	C3	C7	118.994		C1	C3	C11	118.584
C1	C4	C8	118.994		C1	C4	C12	118.584
C2	C1	C3	120.041		C2	C1	C4	120.041
C2	C5	C9	118.994		C2	C5	C13	118.584
C2	C6	C10	118.994		C2	C6	C14	118.584
C3	C1	C4	119.917		C3	C7	C15	120.689
C3	C7	H21	119.210		C3	C11	C14	121.375
C3	C11	H17	118.034		C4	C8	C15	120.689
C4	C8	H22	119.210		C4	C12	C13	121.375
C4	C12	H18	118.034		C5	C2	C6	119.917
C5	C9	C16	120.689		C5	C9	H23	119.210
C5	C13	C12	121.375		C5	C13	H19	118.034
C6	C10	C16	120.689		C6	C10	H24	119.210
C6	C14	C11	121.375		C6	C14	H20	118.034
C7	C3	C11	122.422		C7	C15	C8	120.717
C7	C15	H25	119.642		C8	C4	C12	122.422
C8	C15	H25	119.642		C9	C5	C13	122.422
C9	C16	C10	120.717		C9	C16	H26	119.642
C10	C6	C14	122.422		C10	C16	H26	119.642
C11	C14	H20	120.591		C12	C13	H19	120.591
C13	C12	H18	120.591		C14	C11	H17	120.591
C15	C7	H21	120.101		C15	C8	H22	120.101
C16	C9	H23	120.101		C16	C10	H24	120.101

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.002
2	C	-0.002
3	C	-0.005
4	C	-0.005
5	C	-0.005
6	C	-0.005
7	C	-0.081
8	C	-0.081
9	C	-0.081
10	C	-0.081
11	C	-0.082
12	C	-0.082
13	C	-0.082
14	C	-0.082
15	C	-0.085
16	C	-0.085
17	H	0.085
18	H	0.085
19	H	0.085
20	H	0.085
21	H	0.084
22	H	0.084
23	H	0.084
24	H	0.084
25	H	0.085
26	H	0.085

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -88.460 0.000 0.000 y 0.000 -75.526 0.000 z 0.000 0.000 -75.409

Traceless   x y z x -12.993 0.000 0.000 y 0.000 6.408 0.000 z 0.000 0.000 6.584

Polar 3z2-r2 13.169 x2-y2 -12.934 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	2.436	0.000	0.000
y	0.000	20.440	0.000
z	0.000	0.000	29.919

<r²> (average value of r²) Ų

<r2>	848.123
(<r2>)1/2	29.123