CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at B3PW91/6-31G(2df,p)

	hartrees
Energy at 0K	-615.578420
Energy at 298.15K	-615.588751
HF Energy	-615.578420
Nuclear repulsion energy	968.642272

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 B3PW91/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3203	3080	0.00
2	A_g	3193	3070	0.00
3	A_g	3177	3054	0.00
4	A_g	1682	1617	0.00
5	A_g	1605	1543	0.00
6	A_g	1445	1389	0.00
7	A_g	1355	1303	0.00
8	A_g	1274	1225	0.00
9	A_g	1162	1118	0.00
10	A_g	1095	1052	0.00
11	A_g	807	776	0.00
12	A_g	600	577	0.00
13	A_g	409	394	0.00
14	A_u	961	923	0.00
15	A_u	897	862	0.00
16	A_u	696	669	0.00
17	A_u	401	385	0.00
18	A_u	152	146	0.00
19	B_1g	912	877	0.00
20	B_1g	821	789	0.00
21	B_1g	543	522	0.00
22	B_1g	250	241	0.00
23	B_1u	3203	3079	54.34
24	B_1u	3177	3054	0.00
25	B_1u	3173	3051	2.24
26	B_1u	1645	1582	12.72
27	B_1u	1489	1432	2.66
28	B_1u	1458	1401	10.36
29	B_1u	1265	1216	3.42
30	B_1u	1116	1072	6.27
31	B_1u	1011	972	0.84
32	B_1u	827	795	3.74
33	B_1u	701	674	0.13
34	B_1u	501	481	2.40
35	B_2g	972	934	0.00
36	B_2g	956	919	0.00
37	B_2g	878	844	0.00
38	B_2g	793	763	0.00
39	B_2g	588	565	0.00
40	B_2g	514	494	0.00
41	B_2g	264	254	0.00
42	B_2u	3193	3069	59.21
43	B_2u	3185	3062	17.46
44	B_2u	1657	1593	4.52
45	B_2u	1528	1469	3.06
46	B_2u	1461	1405	2.96
47	B_2u	1364	1311	5.46
48	B_2u	1237	1189	0.11
49	B_2u	1201	1155	14.75
50	B_2u	1167	1122	0.51
51	B_2u	982	945	0.06
52	B_2u	546	525	2.55
53	B_2u	356	342	1.29
54	B_3g	3185	3062	0.00
55	B_3g	3173	3051	0.00
56	B_3g	1636	1573	0.00
57	B_3g	1539	1480	0.00
58	B_3g	1433	1378	0.00
59	B_3g	1419	1364	0.00
60	B_3g	1256	1208	0.00
61	B_3g	1196	1150	0.00
62	B_3g	1123	1079	0.00
63	B_3g	742	714	0.00
64	B_3g	502	483	0.00
65	B_3g	459	441	0.00
66	B_3u	964	927	0.99
67	B_3u	869	835	83.23
68	B_3u	763	734	10.77
69	B_3u	737	708	30.92
70	B_3u	499	480	1.28
71	B_3u	217	209	6.84
72	B_3u	99	96	0.40

Unscaled Zero Point Vibrational Energy (zpe) 45428.2 cm^-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 43674.6 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 B3PW91/6-31G(2df,p)

A	B	C
0.03392	0.01864	0.01203

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

Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.711
C2	0.000	-0.711
C3	1.232	1.424
C4	-1.232	1.424
C5	-1.232	-1.424
C6	1.232	-1.424
C7	1.206	2.823
C8	-1.206	2.823
C9	-1.206	-2.823
C10	1.206	-2.823
C11	2.455	0.678
C12	-2.455	0.678
C13	-2.455	-0.678
C14	2.455	-0.678
C15	0.000	3.512
C16	0.000	-3.512
H17	3.392	1.228
H18	-3.392	1.228
H19	-3.392	-1.228
H20	3.392	-1.228
H21	2.146	3.368
H22	-2.146	3.368
H23	-2.146	-3.368
H24	2.146	-3.368
H25	0.000	4.598
H26	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		1.4213	1.4231	1.4231	2.4642	2.4642	2.4325	2.4325	3.7339	3.7339	2.4553	2.4553	2.8208	2.8208	2.8011	4.2224	3.4316	3.4316	3.9074	3.9074	3.4160	3.4160	4.6091	4.6091	3.8869	5.3082
C2	1.4213		2.4642	2.4642	1.4231	1.4231	3.7339	3.7339	2.4325	2.4325	2.8208	2.8208	2.4553	2.4553	4.2224	2.8011	3.9074	3.9074	3.4316	3.4316	4.6091	4.6091	3.4160	3.4160	5.3082	3.8869
C3	1.4231	2.4642		2.4631	3.7650	2.8476	1.3994	2.8109	4.8968	4.2468	1.4326	3.7612	4.2439	2.4324	2.4241	5.0869	2.1695	4.6280	5.3305	3.4210	2.1489	3.8974	5.8629	4.8787	3.4043	6.1460
C4	1.4231	2.4642	2.4631		2.8476	3.7650	2.8109	1.3994	4.2468	4.8968	3.7612	1.4326	2.4324	4.2439	2.4241	5.0869	4.6280	2.1695	3.4210	5.3305	3.8974	2.1489	4.8787	5.8629	3.4043	6.1460
C5	2.4642	1.4231	3.7650	2.8476		2.4631	4.8968	4.2468	1.3994	2.8109	4.2439	2.4324	1.4326	3.7612	5.0869	2.4241	5.3305	3.4210	2.1695	4.6280	5.8629	4.8787	2.1489	3.8974	6.1460	3.4043
C6	2.4642	1.4231	2.8476	3.7650	2.4631		4.2468	4.8968	2.8109	1.3994	2.4324	4.2439	3.7612	1.4326	5.0869	2.4241	3.4210	5.3305	4.6280	2.1695	4.8787	5.8629	3.8974	2.1489	6.1460	3.4043
C7	2.4325	3.7339	1.3994	2.8109	4.8968	4.2468		2.4127	6.1399	5.6460	2.4816	4.2432	5.0662	3.7175	1.3891	6.4486	2.7057	4.8672	6.1288	4.6036	1.0865	3.3964	7.0407	6.2623	2.1458	7.5179
C8	2.4325	3.7339	2.8109	1.3994	4.2468	4.8968	2.4127		5.6460	6.1399	4.2432	2.4816	3.7175	5.0662	1.3891	6.4486	4.8672	2.7057	4.6036	6.1288	3.3964	1.0865	6.2623	7.0407	2.1458	7.5179
C9	3.7339	2.4325	4.8968	4.2468	1.3994	2.8109	6.1399	5.6460		2.4127	5.0662	3.7175	2.4816	4.2432	6.4486	1.3891	6.1288	4.6036	2.7057	4.8672	7.0407	6.2623	1.0865	3.3964	7.5179	2.1458
C10	3.7339	2.4325	4.2468	4.8968	2.8109	1.3994	5.6460	6.1399	2.4127		3.7175	5.0662	4.2432	2.4816	6.4486	1.3891	4.6036	6.1288	4.8672	2.7057	6.2623	7.0407	3.3964	1.0865	7.5179	2.1458
C11	2.4553	2.8208	1.4326	3.7612	4.2439	2.4324	2.4816	4.2432	5.0662	3.7175		4.9101	5.0942	1.3570	3.7490	4.8565	1.0867	5.8732	6.1505	2.1248	2.7076	5.3297	6.1276	4.0587	4.6245	5.8193
C12	2.4553	2.8208	3.7612	1.4326	2.4324	4.2439	4.2432	2.4816	3.7175	5.0662	4.9101		1.3570	5.0942	3.7490	4.8565	5.8732	1.0867	2.1248	6.1505	5.3297	2.7076	4.0587	6.1276	4.6245	5.8193
C13	2.8208	2.4553	4.2439	2.4324	1.4326	3.7612	5.0662	3.7175	2.4816	4.2432	5.0942	1.3570		4.9101	4.8565	3.7490	6.1505	2.1248	1.0867	5.8732	6.1276	4.0587	2.7076	5.3297	5.8193	4.6245
C14	2.8208	2.4553	2.4324	4.2439	3.7612	1.4326	3.7175	5.0662	4.2432	2.4816	1.3570	5.0942	4.9101		4.8565	3.7490	2.1248	6.1505	5.8732	1.0867	4.0587	6.1276	5.3297	2.7076	5.8193	4.6245
C15	2.8011	4.2224	2.4241	2.4241	5.0869	5.0869	1.3891	1.3891	6.4486	6.4486	3.7490	3.7490	4.8565	4.8565		7.0235	4.0891	4.0891	5.8290	5.8290	2.1508	2.1508	7.2071	7.2071	1.0858	8.1093
C16	4.2224	2.8011	5.0869	5.0869	2.4241	2.4241	6.4486	6.4486	1.3891	1.3891	4.8565	4.8565	3.7490	3.7490	7.0235		5.8290	5.8290	4.0891	4.0891	7.2071	7.2071	2.1508	2.1508	8.1093	1.0858
H17	3.4316	3.9074	2.1695	4.6280	5.3305	3.4210	2.7057	4.8672	6.1288	4.6036	1.0867	5.8732	6.1505	2.1248	4.0891	5.8290		6.7846	7.2157	2.4570	2.4764	5.9373	7.1975	4.7629	4.7810	6.7417
H18	3.4316	3.9074	4.6280	2.1695	3.4210	5.3305	4.8672	2.7057	4.6036	6.1288	5.8732	1.0867	2.1248	6.1505	4.0891	5.8290	6.7846		2.4570	7.2157	5.9373	2.4764	4.7629	7.1975	4.7810	6.7417
H19	3.9074	3.4316	5.3305	3.4210	2.1695	4.6280	6.1288	4.6036	2.7057	4.8672	6.1505	2.1248	1.0867	5.8732	5.8290	4.0891	7.2157	2.4570		6.7846	7.1975	4.7629	2.4764	5.9373	6.7417	4.7810
H20	3.9074	3.4316	3.4210	5.3305	4.6280	2.1695	4.6036	6.1288	4.8672	2.7057	2.1248	6.1505	5.8732	1.0867	5.8290	4.0891	2.4570	7.2157	6.7846		4.7629	7.1975	5.9373	2.4764	6.7417	4.7810
H21	3.4160	4.6091	2.1489	3.8974	5.8629	4.8787	1.0865	3.3964	7.0407	6.2623	2.7076	5.3297	6.1276	4.0587	2.1508	7.2071	2.4764	5.9373	7.1975	4.7629		4.2920	7.9879	6.7369	2.4731	8.2500
H22	3.4160	4.6091	3.8974	2.1489	4.8787	5.8629	3.3964	1.0865	6.2623	7.0407	5.3297	2.7076	4.0587	6.1276	2.1508	7.2071	5.9373	2.4764	4.7629	7.1975	4.2920		6.7369	7.9879	2.4731	8.2500
H23	4.6091	3.4160	5.8629	4.8787	2.1489	3.8974	7.0407	6.2623	1.0865	3.3964	6.1276	4.0587	2.7076	5.3297	7.2071	2.1508	7.1975	4.7629	2.4764	5.9373	7.9879	6.7369		4.2920	8.2500	2.4731
H24	4.6091	3.4160	4.8787	5.8629	3.8974	2.1489	6.2623	7.0407	3.3964	1.0865	4.0587	6.1276	5.3297	2.7076	7.2071	2.1508	4.7629	7.1975	5.9373	2.4764	6.7369	7.9879	4.2920		8.2500	2.4731
H25	3.8869	5.3082	3.4043	3.4043	6.1460	6.1460	2.1458	2.1458	7.5179	7.5179	4.6245	4.6245	5.8193	5.8193	1.0858	8.1093	4.7810	4.7810	6.7417	6.7417	2.4731	2.4731	8.2500	8.2500		9.1951
H26	5.3082	3.8869	6.1460	6.1460	3.4043	3.4043	7.5179	7.5179	2.1458	2.1458	5.8193	5.8193	4.6245	4.6245	8.1093	1.0858	6.7417	6.7417	4.7810	4.7810	8.2500	8.2500	2.4731	2.4731	9.1951

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.074	C1	C2	C6	120.074
C1	C3	C7	119.041	C1	C3	C11	118.579
C1	C4	C8	119.041	C1	C4	C12	118.579
C2	C1	C3	120.074	C2	C1	C4	120.074
C2	C5	C9	119.041	C2	C5	C13	118.579
C2	C6	C10	119.041	C2	C6	C14	118.579
C3	C1	C4	119.853	C3	C7	C15	120.758
C3	C7	H21	119.101	C3	C11	C14	121.347
C3	C11	H17	118.247	C4	C8	C15	120.758
C4	C8	H22	119.101	C4	C12	C13	121.347
C4	C12	H18	118.247	C5	C2	C6	119.853
C5	C9	C16	120.758	C5	C9	H23	119.101
C5	C13	C12	121.347	C5	C13	H19	118.247
C6	C10	C16	120.758	C6	C10	H24	119.101
C6	C14	C11	121.347	C6	C14	H20	118.247
C7	C3	C11	122.380	C7	C15	C8	120.549
C7	C15	H25	119.726	C8	C4	C12	122.380
C8	C15	H25	119.726	C9	C5	C13	122.380
C9	C16	C10	120.549	C9	C16	H26	119.726
C10	C6	C14	122.380	C10	C16	H26	119.726
C11	C14	H20	120.406	C12	C13	H19	120.406
C13	C12	H18	120.406	C14	C11	H17	120.406
C15	C7	H21	120.141	C15	C8	H22	120.141
C16	C9	H23	120.141	C16	C10	H24	120.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.044
2	C	0.044
3	C	0.227
4	C	0.227
5	C	0.227
6	C	0.227
7	C	-0.252
8	C	-0.252
9	C	-0.252
10	C	-0.252
11	C	-0.242
12	C	-0.242
13	C	-0.242
14	C	-0.242
15	C	-0.141
16	C	-0.141
17	H	0.127
18	H	0.127
19	H	0.127
20	H	0.127
21	H	0.125
22	H	0.125
23	H	0.125
24	H	0.125
25	H	0.128
26	H	0.128

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-95.682	0.000	0.000
y	0.000	-78.419	0.000
z	0.000	0.000	-78.152

Traceless
	x	y	z
x	-17.396	0.000	0.000
y	0.000	8.498	0.000
z	0.000	0.000	8.898

Polar
3z²-r²	17.796
x²-y²	-17.263
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.882	0.000	0.000
y	0.000	28.909	0.000
z	0.000	0.000	40.453

<r²> (average value of r²) Å²

<r²>	831.662
(<r²>)^1/2	28.839

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)