All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-607.921517
Energy at 298.15K	-607.930386
HF Energy	-607.921517
Nuclear repulsion energy	945.870848

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 BLYP/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	3364	3112	0.00
2	Ag	3358	3107	0.00
3	Ag	3341	3091	0.00
4	Ag	1674	1549	0.00
5	Ag	1623	1501	0.00
6	Ag	1438	1331	0.00
7	Ag	1365	1263	0.00
8	Ag	1276	1181	0.00
9	Ag	1187	1098	0.00
10	Ag	1102	1020	0.00
11	Ag	815	754	0.00
12	Ag	589	545	0.00
13	Ag	405	375	0.00
14	Au	989	915	0.00
15	Au	912	844	0.00
16	Au	677	626	0.00
17	Au	391	362	0.00
18	Au	150	139	0.00
19	B1g	919	850	0.00
20	B1g	822	761	0.00
21	B1g	521	482	0.00
22	B1g	244	226	0.00
23	B1u	3364	3112	12.99
24	B1u	3341	3091	0.01
25	B1u	3338	3088	19.68
26	B1u	1652	1529	8.94
27	B1u	1509	1396	0.02
28	B1u	1483	1372	19.87
29	B1u	1289	1192	4.71
30	B1u	1127	1043	0.35
31	B1u	1013	937	1.31
32	B1u	833	771	1.65
33	B1u	699	647	1.33
34	B1u	500	463	0.57
35	B2g	994	919	0.00
36	B2g	986	912	0.00
37	B2g	824	763	0.00
38	B2g	788	729	0.00
39	B2g	578	534	0.00
40	B2g	500	463	0.00
41	B2g	256	237	0.00
42	B2u	3358	3107	0.73
43	B2u	3351	3100	6.30
44	B2u	1666	1541	10.86
45	B2u	1535	1421	4.53
46	B2u	1477	1367	2.56
47	B2u	1349	1248	3.30
48	B2u	1245	1152	0.00
49	B2u	1224	1133	4.44
50	B2u	1192	1103	0.07
51	B2u	980	907	4.78
52	B2u	548	507	2.35
53	B2u	352	326	0.51
54	B3g	3351	3100	0.00
55	B3g	3338	3088	0.00
56	B3g	1634	1512	0.00
57	B3g	1566	1449	0.00
58	B3g	1470	1360	0.00
59	B3g	1394	1290	0.00
60	B3g	1282	1186	0.00
61	B3g	1220	1129	0.00
62	B3g	1133	1048	0.00
63	B3g	747	691	0.00
64	B3g	501	463	0.00
65	B3g	457	423	0.00
66	B3u	988	914	0.26
67	B3u	848	784	53.50
68	B3u	762	705	6.80
69	B3u	714	661	8.90
70	B3u	485	449	0.66
71	B3u	210	194	3.84
72	B3u	98	91	0.31

Unscaled Zero Point Vibrational Energy (zpe) 46354.1 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 42886.8 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 BLYP/STO-3G

A	B	C
0.03231	0.01777	0.01147

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D_2h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.728
C2	0.000	0.000	-0.728
C3	0.000	1.263	1.459
C4	0.000	-1.263	1.459
C5	0.000	-1.263	-1.459
C6	0.000	1.263	-1.459
C7	0.000	1.234	2.893
C8	0.000	-1.234	2.893
C9	0.000	-1.234	-2.893
C10	0.000	1.234	-2.893
C11	0.000	2.517	0.693
C12	0.000	-2.517	0.693
C13	0.000	-2.517	-0.693
C14	0.000	2.517	-0.693
C15	0.000	0.000	3.594
C16	0.000	0.000	-3.594
H17	0.000	3.471	1.255
H18	0.000	-3.471	1.255
H19	0.000	-3.471	-1.255
H20	0.000	3.471	-1.255
H21	0.000	2.190	3.452
H22	0.000	-2.190	3.452
H23	0.000	-2.190	-3.452
H24	0.000	2.190	-3.452
H25	0.000	0.000	4.701
H26	0.000	0.000	-4.701

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		1.4569	1.4589	1.4589	2.5256	2.5256	2.4919	2.4919	3.8261	3.8261	2.5174	2.5174	2.8908	2.8908	2.8656	4.3225	3.5106	3.5106	3.9975	3.9975	3.4944	3.4944	4.7190	4.7190	3.9721	5.4290
C2	1.4569		2.5256	2.5256	1.4589	1.4589	3.8261	3.8261	2.4919	2.4919	2.8908	2.8908	2.5174	2.5174	4.3225	2.8656	3.9975	3.9975	3.5106	3.5106	4.7190	4.7190	3.4944	3.4944	5.4290	3.9721
C3	1.4589	2.5256		2.5258	3.8590	2.9176	1.4345	2.8799	5.0175	4.3520	1.4695	3.8568	4.3496	2.4908	2.4808	5.2083	2.2175	4.7383	5.4564	3.4983	2.1979	3.9864	6.0028	4.9973	3.4791	6.2875
C4	1.4589	2.5256	2.5258		2.9176	3.8590	2.8799	1.4345	4.3520	5.0175	3.8568	1.4695	2.4908	4.3496	2.4808	5.2083	4.7383	2.2175	3.4983	5.4564	3.9864	2.1979	4.9973	6.0028	3.4791	6.2875
C5	2.5256	1.4589	3.8590	2.9176		2.5258	5.0175	4.3520	1.4345	2.8799	4.3496	2.4908	1.4695	3.8568	5.2083	2.4808	5.4564	3.4983	2.2175	4.7383	6.0028	4.9973	2.1979	3.9864	6.2875	3.4791
C6	2.5256	1.4589	2.9176	3.8590	2.5258		4.3520	5.0175	2.8799	1.4345	2.4908	4.3496	3.8568	1.4695	5.2083	2.4808	3.4983	5.4564	4.7383	2.2175	4.9973	6.0028	3.9864	2.1979	6.2875	3.4791
C7	2.4919	3.8261	1.4345	2.8799	5.0175	4.3520		2.4689	6.2908	5.7861	2.5465	4.3490	5.1899	3.8087	1.4196	6.6035	2.7725	4.9826	6.2725	4.7122	1.1065	3.4693	7.2098	6.4163	2.1888	7.6933
C8	2.4919	3.8261	2.8799	1.4345	4.3520	5.0175	2.4689		5.7861	6.2908	4.3490	2.5465	3.8087	5.1899	1.4196	6.6035	4.9826	2.7725	4.7122	6.2725	3.4693	1.1065	6.4163	7.2098	2.1888	7.6933
C9	3.8261	2.4919	5.0175	4.3520	1.4345	2.8799	6.2908	5.7861		2.4689	5.1899	3.8087	2.5465	4.3490	6.6035	1.4196	6.2725	4.7122	2.7725	4.9826	7.2098	6.4163	1.1065	3.4693	7.6933	2.1888
C10	3.8261	2.4919	4.3520	5.0175	2.8799	1.4345	5.7861	6.2908	2.4689		3.8087	5.1899	4.3490	2.5465	6.6035	1.4196	4.7122	6.2725	4.9826	2.7725	6.4163	7.2098	3.4693	1.1065	7.6933	2.1888
C11	2.5174	2.8908	1.4695	3.8568	4.3496	2.4908	2.5465	4.3490	5.1899	3.8087		5.0342	5.2216	1.3863	3.8407	4.9715	1.1068	6.0143	6.2969	2.1687	2.7781	5.4555	6.2716	4.1579	4.7324	5.9521
C12	2.5174	2.8908	3.8568	1.4695	2.4908	4.3496	4.3490	2.5465	3.8087	5.1899	5.0342		1.3863	5.2216	3.8407	4.9715	6.0143	1.1068	2.1687	6.2969	5.4555	2.7781	4.1579	6.2716	4.7324	5.9521
C13	2.8908	2.5174	4.3496	2.4908	1.4695	3.8568	5.1899	3.8087	2.5465	4.3490	5.2216	1.3863		5.0342	4.9715	3.8407	6.2969	2.1687	1.1068	6.0143	6.2716	4.1579	2.7781	5.4555	5.9521	4.7324
C14	2.8908	2.5174	2.4908	4.3496	3.8568	1.4695	3.8087	5.1899	4.3490	2.5465	1.3863	5.2216	5.0342		4.9715	3.8407	2.1687	6.2969	6.0143	1.1068	4.1579	6.2716	5.4555	2.7781	5.9521	4.7324
C15	2.8656	4.3225	2.4808	2.4808	5.2083	5.2083	1.4196	1.4196	6.6035	6.6035	3.8407	3.8407	4.9715	4.9715		7.1882	4.1858	4.1858	5.9629	5.9629	2.1942	2.1942	7.3783	7.3783	1.1065	8.2947
C16	4.3225	2.8656	5.2083	5.2083	2.4808	2.4808	6.6035	6.6035	1.4196	1.4196	4.9715	4.9715	3.8407	3.8407	7.1882		5.9629	5.9629	4.1858	4.1858	7.3783	7.3783	2.1942	2.1942	8.2947	1.1065
H17	3.5106	3.9975	2.2175	4.7383	5.4564	3.4983	2.7725	4.9826	6.2725	4.7122	1.1068	6.0143	6.2969	2.1687	4.1858	5.9629		6.9420	7.3815	2.5091	2.5436	6.0720	7.3615	4.8777	4.8911	6.8928
H18	3.5106	3.9975	4.7383	2.2175	3.4983	5.4564	4.9826	2.7725	4.7122	6.2725	6.0143	1.1068	2.1687	6.2969	4.1858	5.9629	6.9420		2.5091	7.3815	6.0720	2.5436	4.8777	7.3615	4.8911	6.8928
H19	3.9975	3.5106	5.4564	3.4983	2.2175	4.7383	6.2725	4.7122	2.7725	4.9826	6.2969	2.1687	1.1068	6.0143	5.9629	4.1858	7.3815	2.5091		6.9420	7.3615	4.8777	2.5436	6.0720	6.8928	4.8911
H20	3.9975	3.5106	3.4983	5.4564	4.7383	2.2175	4.7122	6.2725	4.9826	2.7725	2.1687	6.2969	6.0143	1.1068	5.9629	4.1858	2.5091	7.3815	6.9420		4.8777	7.3615	6.0720	2.5436	6.8928	4.8911
H21	3.4944	4.7190	2.1979	3.9864	6.0028	4.9973	1.1065	3.4693	7.2098	6.4163	2.7781	5.4555	6.2716	4.1579	2.1942	7.3783	2.5436	6.0720	7.3615	4.8777		4.3791	8.1753	6.9036	2.5206	8.4413
H22	3.4944	4.7190	3.9864	2.1979	4.9973	6.0028	3.4693	1.1065	6.4163	7.2098	5.4555	2.7781	4.1579	6.2716	2.1942	7.3783	6.0720	2.5436	4.8777	7.3615	4.3791		6.9036	8.1753	2.5206	8.4413
H23	4.7190	3.4944	6.0028	4.9973	2.1979	3.9864	7.2098	6.4163	1.1065	3.4693	6.2716	4.1579	2.7781	5.4555	7.3783	2.1942	7.3615	4.8777	2.5436	6.0720	8.1753	6.9036		4.3791	8.4413	2.5206
H24	4.7190	3.4944	4.9973	6.0028	3.9864	2.1979	6.4163	7.2098	3.4693	1.1065	4.1579	6.2716	5.4555	2.7781	7.3783	2.1942	4.8777	7.3615	6.0720	2.5436	6.9036	8.1753	4.3791		8.4413	2.5206
H25	3.9721	5.4290	3.4791	3.4791	6.2875	6.2875	2.1888	2.1888	7.6933	7.6933	4.7324	4.7324	5.9521	5.9521	1.1065	8.2947	4.8911	4.8911	6.8928	6.8928	2.5206	2.5206	8.4413	8.4413		9.4012
H26	5.4290	3.9721	6.2875	6.2875	3.4791	3.4791	7.6933	7.6933	2.1888	2.1888	5.9521	5.9521	4.7324	4.7324	8.2947	1.1065	6.8928	6.8928	4.8911	4.8911	8.4413	8.4413	2.5206	2.5206	9.4012

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C5	120.042		C1	C2	C6	120.042
C1	C3	C7	118.906		C1	C3	C11	118.555
C1	C4	C8	118.906		C1	C4	C12	118.555
C2	C1	C3	120.042		C2	C1	C4	120.042
C2	C5	C9	118.906		C2	C5	C13	118.555
C2	C6	C10	118.906		C2	C6	C14	118.555
C3	C1	C4	119.916		C3	C7	C15	120.727
C3	C7	H21	119.194		C3	C11	C14	121.403
C3	C11	H17	118.118		C4	C8	C15	120.727
C4	C8	H22	119.194		C4	C12	C13	121.403
C4	C12	H18	118.118		C5	C2	C6	119.916
C5	C9	C16	120.727		C5	C9	H23	119.194
C5	C13	C12	121.403		C5	C13	H19	118.118
C6	C10	C16	120.727		C6	C10	H24	119.194
C6	C14	C11	121.403		C6	C14	H20	118.118
C7	C3	C11	122.539		C7	C15	C8	120.818
C7	C15	H25	119.591		C8	C4	C12	122.539
C8	C15	H25	119.591		C9	C5	C13	122.539
C9	C16	C10	120.818		C9	C16	H26	119.591
C10	C6	C14	122.539		C10	C16	H26	119.591
C11	C14	H20	120.479		C12	C13	H19	120.479
C13	C12	H18	120.479		C14	C11	H17	120.479
C15	C7	H21	120.080		C15	C8	H22	120.080
C16	C9	H23	120.080		C16	C10	H24	120.080

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/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	-0.075
8	C	-0.075
9	C	-0.075
10	C	-0.075
11	C	-0.076
12	C	-0.076
13	C	-0.076
14	C	-0.076
15	C	-0.078
16	C	-0.078
17	H	0.078
18	H	0.078
19	H	0.078
20	H	0.078
21	H	0.077
22	H	0.077
23	H	0.077
24	H	0.077
25	H	0.079
26	H	0.079

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -88.683 0.000 0.000 y 0.000 -75.881 0.000 z 0.000 0.000 -75.745

Traceless   x y z x -12.870 0.000 0.000 y 0.000 6.333 0.000 z 0.000 0.000 6.537

Polar 3z2-r2 13.074 x2-y2 -12.802 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	2.573	0.000	0.000
y	0.000	21.818	0.000
z	0.000	0.000	32.004

<r²> (average value of r²) Ų

<r2>	867.311
(<r2>)1/2	29.450