All results from a given calculation for C₁₆H₁₀ (Pyrene)

Energy calculated at B3PW91/6-31+G**

	hartrees
Energy at 0K	-615.568231
Energy at 298.15K	-615.578507
HF Energy	-615.568231
Nuclear repulsion energy	966.351838

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 B3PW91/6-31+G**

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	3214	3085	0.00
2	Ag	3204	3076	0.00
3	Ag	3188	3061	0.00
4	Ag	1691	1624	0.00
5	Ag	1610	1546	0.00
6	Ag	1451	1393	0.00
7	Ag	1360	1306	0.00
8	Ag	1276	1225	0.00
9	Ag	1168	1121	0.00
10	Ag	1098	1054	0.00
11	Ag	811	778	0.00
12	Ag	600	576	0.00
13	Ag	411	394	0.00
14	Au	983	944	0.00
15	Au	906	870	0.00
16	Au	686	658	0.00
17	Au	401	385	0.00
18	Au	152	146	0.00
19	B1g	920	883	0.00
20	B1g	814	782	0.00
21	B1g	535	514	0.00
22	B1g	248	238	0.00
23	B1u	3213	3085	56.50
24	B1u	3188	3061	0.08
25	B1u	3185	3058	2.37
26	B1u	1653	1587	11.42
27	B1u	1497	1437	2.31
28	B1u	1464	1406	7.38
29	B1u	1269	1218	2.69
30	B1u	1119	1074	9.87
31	B1u	1012	972	1.81
32	B1u	832	798	4.02
33	B1u	703	675	0.03
34	B1u	503	483	3.03
35	B2g	992	953	0.00
36	B2g	974	935	0.00
37	B2g	804	772	0.00
38	B2g	758	728	0.00
39	B2g	581	557	0.00
40	B2g	510	490	0.00
41	B2g	263	252	0.00
42	B2u	3204	3076	59.66
43	B2u	3195	3068	21.02
44	B2u	1663	1596	1.59
45	B2u	1535	1474	2.26
46	B2u	1468	1409	3.69
47	B2u	1375	1320	5.18
48	B2u	1239	1190	0.05
49	B2u	1207	1159	17.04
50	B2u	1171	1124	0.56
51	B2u	986	947	0.01
52	B2u	549	528	2.52
53	B2u	357	343	1.84
54	B3g	3196	3068	0.00
55	B3g	3185	3058	0.00
56	B3g	1647	1581	0.00
57	B3g	1546	1484	0.00
58	B3g	1441	1384	0.00
59	B3g	1426	1369	0.00
60	B3g	1261	1210	0.00
61	B3g	1200	1152	0.00
62	B3g	1128	1083	0.00
63	B3g	746	716	0.00
64	B3g	505	485	0.00
65	B3g	460	442	0.00
66	B3u	983	944	1.58
67	B3u	857	823	132.99
68	B3u	754	724	15.88
69	B3u	714	686	39.34
70	B3u	497	477	2.25
71	B3u	215	206	10.72
72	B3u	99	95	0.62

Unscaled Zero Point Vibrational Energy (zpe) 45526.5 cm^-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 43710.0 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 B3PW91/6-31+G**

A	B	C
0.03377	0.01855	0.01197

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

Geometric Data calculated at B3PW91/6-31+G**

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	1.234	1.427
C4	0.000	-1.234	1.427
C5	0.000	-1.234	-1.427
C6	0.000	1.234	-1.427
C7	0.000	1.210	2.830
C8	0.000	-1.210	2.830
C9	0.000	-1.210	-2.830
C10	0.000	1.210	-2.830
C11	0.000	2.461	0.681
C12	0.000	-2.461	0.681
C13	0.000	-2.461	-0.681
C14	0.000	2.461	-0.681
C15	0.000	0.000	3.521
C16	0.000	0.000	-3.521
H17	0.000	3.400	1.229
H18	0.000	-3.400	1.229
H19	0.000	-3.400	-1.229
H20	0.000	3.400	-1.229
H21	0.000	2.149	3.377
H22	0.000	-2.149	3.377
H23	0.000	-2.149	-3.377
H24	0.000	2.149	-3.377
H25	0.000	0.000	4.607
H26	0.000	0.000	-4.607

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		1.4248	1.4262	1.4262	2.4699	2.4699	2.4387	2.4387	3.7432	3.7432	2.4610	2.4610	2.8278	2.8278	2.8084	4.2332	3.4387	3.4387	3.9150	3.9150	3.4233	3.4233	4.6196	4.6196	3.8949	5.3197
C2	1.4248		2.4699	2.4699	1.4262	1.4262	3.7432	3.7432	2.4387	2.4387	2.8278	2.8278	2.4610	2.4610	4.2332	2.8084	3.9150	3.9150	3.4387	3.4387	4.6196	4.6196	3.4233	3.4233	5.3197	3.8949
C3	1.4262	2.4699		2.4685	3.7734	2.8540	1.4032	2.8180	4.9086	4.2570	1.4357	3.7696	4.2539	2.4386	2.4305	5.0994	2.1744	4.6381	5.3412	3.4270	2.1539	3.9052	5.8758	4.8901	3.4114	6.1592
C4	1.4262	2.4699	2.4685		2.8540	3.7734	2.8180	1.4032	4.2570	4.9086	3.7696	1.4357	2.4386	4.2539	2.4305	5.0994	4.6381	2.1744	3.4270	5.3412	3.9052	2.1539	4.8901	5.8758	3.4114	6.1592
C5	2.4699	1.4262	3.7734	2.8540		2.4685	4.9086	4.2570	1.4032	2.8180	4.2539	2.4386	1.4357	3.7696	5.0994	2.4305	5.3412	3.4270	2.1744	4.6381	5.8758	4.8901	2.1539	3.9052	6.1592	3.4114
C6	2.4699	1.4262	2.8540	3.7734	2.4685		4.2570	4.9086	2.8180	1.4032	2.4386	4.2539	3.7696	1.4357	5.0994	2.4305	3.4270	5.3412	4.6381	2.1744	4.8901	5.8758	3.9052	2.1539	6.1592	3.4114
C7	2.4387	3.7432	1.4032	2.8180	4.9086	4.2570		2.4193	6.1553	5.6599	2.4869	4.2534	5.0791	3.7270	1.3930	6.4649	2.7126	4.8793	6.1419	4.6123	1.0873	3.4033	7.0574	6.2775	2.1499	7.5350
C8	2.4387	3.7432	2.8180	1.4032	4.2570	4.9086	2.4193		5.6599	6.1553	4.2534	2.4869	3.7270	5.0791	1.3930	6.4649	4.8793	2.7126	4.6123	6.1419	3.4033	1.0873	6.2775	7.0574	2.1499	7.5350
C9	3.7432	2.4387	4.9086	4.2570	1.4032	2.8180	6.1553	5.6599		2.4193	5.0791	3.7270	2.4869	4.2534	6.4649	1.3930	6.1419	4.6123	2.7126	4.8793	7.0574	6.2775	1.0873	3.4033	7.5350	2.1499
C10	3.7432	2.4387	4.2570	4.9086	2.8180	1.4032	5.6599	6.1553	2.4193		3.7270	5.0791	4.2534	2.4869	6.4649	1.3930	4.6123	6.1419	4.8793	2.7126	6.2775	7.0574	3.4033	1.0873	7.5350	2.1499
C11	2.4610	2.8278	1.4357	3.7696	4.2539	2.4386	2.4869	4.2534	5.0791	3.7270		4.9215	5.1064	1.3615	3.7578	4.8691	1.0873	5.8860	6.1638	2.1282	2.7139	5.3407	6.1414	4.0694	4.6339	5.8325
C12	2.4610	2.8278	3.7696	1.4357	2.4386	4.2539	4.2534	2.4869	3.7270	5.0791	4.9215		1.3615	5.1064	3.7578	4.8691	5.8860	1.0873	2.1282	6.1638	5.3407	2.7139	4.0694	6.1414	4.6339	5.8325
C13	2.8278	2.4610	4.2539	2.4386	1.4357	3.7696	5.0791	3.7270	2.4869	4.2534	5.1064	1.3615		4.9215	4.8691	3.7578	6.1638	2.1282	1.0873	5.8860	6.1414	4.0694	2.7139	5.3407	5.8325	4.6339
C14	2.8278	2.4610	2.4386	4.2539	3.7696	1.4357	3.7270	5.0791	4.2534	2.4869	1.3615	5.1064	4.9215		4.8691	3.7578	2.1282	6.1638	5.8860	1.0873	4.0694	6.1414	5.3407	2.7139	5.8325	4.6339
C15	2.8084	4.2332	2.4305	2.4305	5.0994	5.0994	1.3930	1.3930	6.4649	6.4649	3.7578	3.7578	4.8691	4.8691		7.0415	4.0998	4.0998	5.8412	5.8412	2.1543	2.1543	7.2247	7.2247	1.0865	8.1281
C16	4.2332	2.8084	5.0994	5.0994	2.4305	2.4305	6.4649	6.4649	1.3930	1.3930	4.8691	4.8691	3.7578	3.7578	7.0415		5.8412	5.8412	4.0998	4.0998	7.2247	7.2247	2.1543	2.1543	8.1281	1.0865
H17	3.4387	3.9150	2.1744	4.6381	5.3412	3.4270	2.7126	4.8793	6.1419	4.6123	1.0873	5.8860	6.1638	2.1282	4.0998	5.8412		6.7993	7.2301	2.4584	2.4849	5.9501	7.2116	4.7726	4.7926	6.7544
H18	3.4387	3.9150	4.6381	2.1744	3.4270	5.3412	4.8793	2.7126	4.6123	6.1419	5.8860	1.0873	2.1282	6.1638	4.0998	5.8412	6.7993		2.4584	7.2301	5.9501	2.4849	4.7726	7.2116	4.7926	6.7544
H19	3.9150	3.4387	5.3412	3.4270	2.1744	4.6381	6.1419	4.6123	2.7126	4.8793	6.1638	2.1282	1.0873	5.8860	5.8412	4.0998	7.2301	2.4584		6.7993	7.2116	4.7726	2.4849	5.9501	6.7544	4.7926
H20	3.9150	3.4387	3.4270	5.3412	4.6381	2.1744	4.6123	6.1419	4.8793	2.7126	2.1282	6.1638	5.8860	1.0873	5.8412	4.0998	2.4584	7.2301	6.7993		4.7726	7.2116	5.9501	2.4849	6.7544	4.7926
H21	3.4233	4.6196	2.1539	3.9052	5.8758	4.8901	1.0873	3.4033	7.0574	6.2775	2.7139	5.3407	6.1414	4.0694	2.1543	7.2247	2.4849	5.9501	7.2116	4.7726		4.2989	8.0056	6.7535	2.4768	8.2683
H22	3.4233	4.6196	3.9052	2.1539	4.8901	5.8758	3.4033	1.0873	6.2775	7.0574	5.3407	2.7139	4.0694	6.1414	2.1543	7.2247	5.9501	2.4849	4.7726	7.2116	4.2989		6.7535	8.0056	2.4768	8.2683
H23	4.6196	3.4233	5.8758	4.8901	2.1539	3.9052	7.0574	6.2775	1.0873	3.4033	6.1414	4.0694	2.7139	5.3407	7.2247	2.1543	7.2116	4.7726	2.4849	5.9501	8.0056	6.7535		4.2989	8.2683	2.4768
H24	4.6196	3.4233	4.8901	5.8758	3.9052	2.1539	6.2775	7.0574	3.4033	1.0873	4.0694	6.1414	5.3407	2.7139	7.2247	2.1543	4.7726	7.2116	5.9501	2.4849	6.7535	8.0056	4.2989		8.2683	2.4768
H25	3.8949	5.3197	3.4114	3.4114	6.1592	6.1592	2.1499	2.1499	7.5350	7.5350	4.6339	4.6339	5.8325	5.8325	1.0865	8.1281	4.7926	4.7926	6.7544	6.7544	2.4768	2.4768	8.2683	8.2683		9.2146
H26	5.3197	3.8949	6.1592	6.1592	3.4114	3.4114	7.5350	7.5350	2.1499	2.1499	5.8325	5.8325	4.6339	4.6339	8.1281	1.0865	6.7544	6.7544	4.7926	4.7926	8.2683	8.2683	2.4768	2.4768	9.2146

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	119.065		C1	C3	C11	118.614
C1	C4	C8	119.065		C1	C4	C12	118.614
C2	C1	C3	120.069		C2	C1	C4	120.069
C2	C5	C9	119.065		C2	C5	C13	118.614
C2	C6	C10	119.065		C2	C6	C14	118.614
C3	C1	C4	119.862		C3	C7	C15	120.734
C3	C7	H21	119.186		C3	C11	C14	121.317
C3	C11	H17	118.389		C4	C8	C15	120.734
C4	C8	H22	119.186		C4	C12	C13	121.317
C4	C12	H18	118.389		C5	C2	C6	119.862
C5	C9	C16	120.734		C5	C9	H23	119.186
C5	C13	C12	121.317		C5	C13	H19	118.389
C6	C10	C16	120.734		C6	C10	H24	119.186
C6	C14	C11	121.317		C6	C14	H20	118.389
C7	C3	C11	122.322		C7	C15	C8	120.541
C7	C15	H25	119.730		C8	C4	C12	122.322
C8	C15	H25	119.730		C9	C5	C13	122.322
C9	C16	C10	120.541		C9	C16	H26	119.730
C10	C6	C14	122.322		C10	C16	H26	119.730
C11	C14	H20	120.294		C12	C13	H19	120.294
C13	C12	H18	120.294		C14	C11	H17	120.294
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 B3PW91/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.129
2	C	-0.129
3	C	0.081
4	C	0.081
5	C	0.081
6	C	0.081
7	C	-0.116
8	C	-0.116
9	C	-0.116
10	C	-0.116
11	C	-0.125
12	C	-0.125
13	C	-0.125
14	C	-0.125
15	C	-0.306
16	C	-0.306
17	H	0.152
18	H	0.152
19	H	0.152
20	H	0.152
21	H	0.150
22	H	0.150
23	H	0.150
24	H	0.150
25	H	0.153
26	H	0.153

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -99.274 0.000 0.000 y 0.000 -79.542 0.000 z 0.000 0.000 -79.439

Traceless   x y z x -19.783 0.000 0.000 y 0.000 9.814 0.000 z 0.000 0.000 9.968

Polar 3z2-r2 19.937 x2-y2 -19.732 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	12.756	0.000	0.000
y	0.000	30.557	0.000
z	0.000	0.000	42.879

<r²> (average value of r²) Ų

<r2>	836.634
(<r2>)1/2	28.925