All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-615.647913
Energy at 298.15K	-615.658192
HF Energy	-615.647913
Nuclear repulsion energy	968.407293

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 B3PW91/6-311G*

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	3197	3078	0.00
2	Ag	3188	3069	0.00
3	Ag	3171	3052	0.00
4	Ag	1690	1627	0.00
5	Ag	1611	1551	0.00
6	Ag	1446	1392	0.00
7	Ag	1361	1310	0.00
8	Ag	1275	1228	0.00
9	Ag	1171	1127	0.00
10	Ag	1098	1057	0.00
11	Ag	814	784	0.00
12	Ag	600	578	0.00
13	Ag	411	396	0.00
14	Au	964	928	0.00
15	Au	890	857	0.00
16	Au	685	659	0.00
17	Au	399	384	0.00
18	Au	151	145	0.00
19	B1g	906	872	0.00
20	B1g	808	777	0.00
21	B1g	535	515	0.00
22	B1g	248	238	0.00
23	B1u	3196	3077	81.19
24	B1u	3171	3053	0.26
25	B1u	3168	3049	4.11
26	B1u	1653	1592	13.67
27	B1u	1498	1442	2.25
28	B1u	1467	1412	9.11
29	B1u	1272	1225	3.75
30	B1u	1120	1078	8.31
31	B1u	1016	978	1.18
32	B1u	834	803	4.08
33	B1u	704	678	0.05
34	B1u	505	486	2.71
35	B2g	977	940	0.00
36	B2g	958	922	0.00
37	B2g	838	807	0.00
38	B2g	778	749	0.00
39	B2g	585	563	0.00
40	B2g	511	492	0.00
41	B2g	261	251	0.00
42	B2u	3188	3069	84.18
43	B2u	3179	3060	22.84
44	B2u	1662	1600	4.01
45	B2u	1533	1476	2.63
46	B2u	1469	1415	4.09
47	B2u	1366	1315	6.28
48	B2u	1241	1194	0.07
49	B2u	1210	1165	16.04
50	B2u	1171	1127	0.43
51	B2u	987	950	0.00
52	B2u	551	530	2.50
53	B2u	358	345	1.62
54	B3g	3179	3061	0.00
55	B3g	3168	3050	0.00
56	B3g	1645	1584	0.00
57	B3g	1548	1490	0.00
58	B3g	1440	1387	0.00
59	B3g	1424	1370	0.00
60	B3g	1265	1218	0.00
61	B3g	1202	1158	0.00
62	B3g	1130	1088	0.00
63	B3g	748	720	0.00
64	B3g	507	488	0.00
65	B3g	461	444	0.00
66	B3u	967	931	0.86
67	B3u	854	822	122.26
68	B3u	750	722	16.71
69	B3u	722	695	42.79
70	B3u	497	478	1.93
71	B3u	214	206	11.93
72	B3u	98	94	0.71

Unscaled Zero Point Vibrational Energy (zpe) 45428.4 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 43733.9 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 B3PW91/6-311G*

A	B	C
0.03391	0.01863	0.01202

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.711
C2	0.000	0.000	-0.711
C3	0.000	1.232	1.424
C4	0.000	-1.232	1.424
C5	0.000	-1.232	-1.424
C6	0.000	1.232	-1.424
C7	0.000	1.207	2.824
C8	0.000	-1.207	2.824
C9	0.000	-1.207	-2.824
C10	0.000	1.207	-2.824
C11	0.000	2.456	0.679
C12	0.000	-2.456	0.679
C13	0.000	-2.456	-0.679
C14	0.000	2.456	-0.679
C15	0.000	0.000	3.512
C16	0.000	0.000	-3.512
H17	0.000	3.394	1.226
H18	0.000	-3.394	1.226
H19	0.000	-3.394	-1.226
H20	0.000	3.394	-1.226
H21	0.000	2.145	3.371
H22	0.000	-2.145	3.371
H23	0.000	-2.145	-3.371
H24	0.000	2.145	-3.371
H25	0.000	0.000	4.598
H26	0.000	0.000	-4.598

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		1.4220	1.4234	1.4234	2.4650	2.4650	2.4330	2.4330	3.7350	3.7350	2.4558	2.4558	2.8215	2.8215	2.8015	4.2234	3.4333	3.4333	3.9083	3.9083	3.4175	3.4175	4.6116	4.6116	3.8875	5.3094
C2	1.4220		2.4650	2.4650	1.4234	1.4234	3.7350	3.7350	2.4330	2.4330	2.8215	2.8215	2.4558	2.4558	4.2234	2.8015	3.9083	3.9083	3.4333	3.4333	4.6116	4.6116	3.4175	3.4175	5.3094	3.8875
C3	1.4234	2.4650		2.4636	3.7659	2.8483	1.3998	2.8115	4.8980	4.2480	1.4330	3.7620	4.2448	2.4329	2.4245	5.0880	2.1717	4.6305	5.3316	3.4206	2.1507	3.8982	5.8652	4.8816	3.4049	6.1473
C4	1.4234	2.4650	2.4636		2.8483	3.7659	2.8115	1.3998	4.2480	4.8980	3.7620	1.4330	2.4329	4.2448	2.4245	5.0880	4.6305	2.1717	3.4206	5.3316	3.8982	2.1507	4.8816	5.8652	3.4049	6.1473
C5	2.4650	1.4234	3.7659	2.8483		2.4636	4.8980	4.2480	1.3998	2.8115	4.2448	2.4329	1.4330	3.7620	5.0880	2.4245	5.3316	3.4206	2.1717	4.6305	5.8652	4.8816	2.1507	3.8982	6.1473	3.4049
C6	2.4650	1.4234	2.8483	3.7659	2.4636		4.2480	4.8980	2.8115	1.3998	2.4329	4.2448	3.7620	1.4330	5.0880	2.4245	3.4206	5.3316	4.6305	2.1717	4.8816	5.8652	3.8982	2.1507	6.1473	3.4049
C7	2.4330	3.7350	1.3998	2.8115	4.8980	4.2480		2.4132	6.1415	5.6475	2.4823	4.2442	5.0674	3.7184	1.3893	6.4501	2.7092	4.8706	6.1295	4.6030	1.0867	3.3963	7.0436	6.2657	2.1460	7.5197
C8	2.4330	3.7350	2.8115	1.3998	4.2480	4.8980	2.4132		5.6475	6.1415	4.2442	2.4823	3.7184	5.0674	1.3893	6.4501	4.8706	2.7092	4.6030	6.1295	3.3963	1.0867	6.2657	7.0436	2.1460	7.5197
C9	3.7350	2.4330	4.8980	4.2480	1.3998	2.8115	6.1415	5.6475		2.4132	5.0674	3.7184	2.4823	4.2442	6.4501	1.3893	6.1295	4.6030	2.7092	4.8706	7.0436	6.2657	1.0867	3.3963	7.5197	2.1460
C10	3.7350	2.4330	4.2480	4.8980	2.8115	1.3998	5.6475	6.1415	2.4132		3.7184	5.0674	4.2442	2.4823	6.4501	1.3893	4.6030	6.1295	4.8706	2.7092	6.2657	7.0436	3.3963	1.0867	7.5197	2.1460
C11	2.4558	2.8215	1.4330	3.7620	4.2448	2.4329	2.4823	4.2442	5.0674	3.7184		4.9112	5.0953	1.3572	3.7498	4.8574	1.0868	5.8757	6.1523	2.1235	2.7104	5.3309	6.1294	4.0617	4.6255	5.8204
C12	2.4558	2.8215	3.7620	1.4330	2.4329	4.2448	4.2442	2.4823	3.7184	5.0674	4.9112		1.3572	5.0953	3.7498	4.8574	5.8757	1.0868	2.1235	6.1523	5.3309	2.7104	4.0617	6.1294	4.6255	5.8204
C13	2.8215	2.4558	4.2448	2.4329	1.4330	3.7620	5.0674	3.7184	2.4823	4.2442	5.0953	1.3572		4.9112	4.8574	3.7498	6.1523	2.1235	1.0868	5.8757	6.1294	4.0617	2.7104	5.3309	5.8204	4.6255
C14	2.8215	2.4558	2.4329	4.2448	3.7620	1.4330	3.7184	5.0674	4.2442	2.4823	1.3572	5.0953	4.9112		4.8574	3.7498	2.1235	6.1523	5.8757	1.0868	4.0617	6.1294	5.3309	2.7104	5.8204	4.6255
C15	2.8015	4.2234	2.4245	2.4245	5.0880	5.0880	1.3893	1.3893	6.4501	6.4501	3.7498	3.7498	4.8574	4.8574		7.0249	4.0927	4.0927	5.8289	5.8289	2.1499	2.1499	7.2102	7.2102	1.0860	8.1109
C16	4.2234	2.8015	5.0880	5.0880	2.4245	2.4245	6.4501	6.4501	1.3893	1.3893	4.8574	4.8574	3.7498	3.7498	7.0249		5.8289	5.8289	4.0927	4.0927	7.2102	7.2102	2.1499	2.1499	8.1109	1.0860
H17	3.4333	3.9083	2.1717	4.6305	5.3316	3.4206	2.7092	4.8706	6.1295	4.6030	1.0868	5.8757	6.1523	2.1235	4.0927	5.8289		6.7889	7.2182	2.4521	2.4823	5.9406	7.1989	4.7640	4.7849	6.7415
H18	3.4333	3.9083	4.6305	2.1717	3.4206	5.3316	4.8706	2.7092	4.6030	6.1295	5.8757	1.0868	2.1235	6.1523	4.0927	5.8289	6.7889		2.4521	7.2182	5.9406	2.4823	4.7640	7.1989	4.7849	6.7415
H19	3.9083	3.4333	5.3316	3.4206	2.1717	4.6305	6.1295	4.6030	2.7092	4.8706	6.1523	2.1235	1.0868	5.8757	5.8289	4.0927	7.2182	2.4521		6.7889	7.1989	4.7640	2.4823	5.9406	6.7415	4.7849
H20	3.9083	3.4333	3.4206	5.3316	4.6305	2.1717	4.6030	6.1295	4.8706	2.7092	2.1235	6.1523	5.8757	1.0868	5.8289	4.0927	2.4521	7.2182	6.7889		4.7640	7.1989	5.9406	2.4823	6.7415	4.7849
H21	3.4175	4.6116	2.1507	3.8982	5.8652	4.8816	1.0867	3.3963	7.0436	6.2657	2.7104	5.3309	6.1294	4.0617	2.1499	7.2102	2.4823	5.9406	7.1989	4.7640		4.2906	7.9918	6.7424	2.4715	8.2533
H22	3.4175	4.6116	3.8982	2.1507	4.8816	5.8652	3.3963	1.0867	6.2657	7.0436	5.3309	2.7104	4.0617	6.1294	2.1499	7.2102	5.9406	2.4823	4.7640	7.1989	4.2906		6.7424	7.9918	2.4715	8.2533
H23	4.6116	3.4175	5.8652	4.8816	2.1507	3.8982	7.0436	6.2657	1.0867	3.3963	6.1294	4.0617	2.7104	5.3309	7.2102	2.1499	7.1989	4.7640	2.4823	5.9406	7.9918	6.7424		4.2906	8.2533	2.4715
H24	4.6116	3.4175	4.8816	5.8652	3.8982	2.1507	6.2657	7.0436	3.3963	1.0867	4.0617	6.1294	5.3309	2.7104	7.2102	2.1499	4.7640	7.1989	5.9406	2.4823	6.7424	7.9918	4.2906		8.2533	2.4715
H25	3.8875	5.3094	3.4049	3.4049	6.1473	6.1473	2.1460	2.1460	7.5197	7.5197	4.6255	4.6255	5.8204	5.8204	1.0860	8.1109	4.7849	4.7849	6.7415	6.7415	2.4715	2.4715	8.2533	8.2533		9.1969
H26	5.3094	3.8875	6.1473	6.1473	3.4049	3.4049	7.5197	7.5197	2.1460	2.1460	5.8204	5.8204	4.6255	4.6255	8.1109	1.0860	6.7415	6.7415	4.7849	4.7849	8.2533	8.2533	2.4715	2.4715	9.1969

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	119.037		C1	C3	C11	118.580
C1	C4	C8	119.037		C1	C4	C12	118.580
C2	C1	C3	120.069		C2	C1	C4	120.069
C2	C5	C9	119.037		C2	C5	C13	118.580
C2	C6	C10	119.037		C2	C6	C14	118.580
C3	C1	C4	119.862		C3	C7	C15	120.749
C3	C7	H21	119.217		C3	C11	C14	121.351
C3	C11	H17	118.401		C4	C8	C15	120.749
C4	C8	H22	119.217		C4	C12	C13	121.351
C4	C12	H18	118.401		C5	C2	C6	119.862
C5	C9	C16	120.749		C5	C9	H23	119.217
C5	C13	C12	121.351		C5	C13	H19	118.401
C6	C10	C16	120.749		C6	C10	H24	119.217
C6	C14	C11	121.351		C6	C14	H20	118.401
C7	C3	C11	122.383		C7	C15	C8	120.567
C7	C15	H25	119.716		C8	C4	C12	122.383
C8	C15	H25	119.716		C9	C5	C13	122.383
C9	C16	C10	120.567		C9	C16	H26	119.716
C10	C6	C14	122.383		C10	C16	H26	119.716
C11	C14	H20	120.248		C12	C13	H19	120.248
C13	C12	H18	120.248		C14	C11	H17	120.248
C15	C7	H21	120.034		C15	C8	H22	120.034
C16	C9	H23	120.034		C16	C10	H24	120.034

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.054
2	C	-0.054
3	C	0.073
4	C	0.073
5	C	0.073
6	C	0.073
7	C	-0.228
8	C	-0.228
9	C	-0.228
10	C	-0.228
11	C	-0.215
12	C	-0.215
13	C	-0.215
14	C	-0.215
15	C	-0.200
16	C	-0.200
17	H	0.198
18	H	0.198
19	H	0.198
20	H	0.198
21	H	0.199
22	H	0.199
23	H	0.199
24	H	0.199
25	H	0.199
26	H	0.199

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.182 0.000 0.000 y 0.000 -78.378 0.000 z 0.000 0.000 -78.026

Traceless   x y z x -20.980 0.000 0.000 y 0.000 10.226 0.000 z 0.000 0.000 10.754

Polar 3z2-r2 21.508 x2-y2 -20.804 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	9.173	0.000	0.000
y	0.000	29.227	0.000
z	0.000	0.000	41.051

<r²> (average value of r²) Ų

<r2>	832.763
(<r2>)1/2	28.858