CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-615.197727
Energy at 298.15K	-615.207705
HF Energy	-615.197727
Nuclear repulsion energy	964.659658

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3121	3083	0.00
2	A_g	3111	3073	0.00
3	A_g	3096	3059	0.00
4	A_g	1620	1600	0.00
5	A_g	1551	1532	0.00
6	A_g	1402	1385	0.00
7	A_g	1320	1304	0.00
8	A_g	1240	1225	0.00
9	A_g	1128	1115	0.00
10	A_g	1064	1051	0.00
11	A_g	792	782	0.00
12	A_g	587	579	0.00
13	A_g	400	395	0.00
14	A_u	941	930	0.00
15	A_u	871	861	0.00
16	A_u	675	667	0.00
17	A_u	389	385	0.00
18	A_u	146	145	0.00
19	B_1g	885	874	0.00
20	B_1g	789	780	0.00
21	B_1g	523	516	0.00
22	B_1g	240	237	0.00
23	B_1u	3121	3083	51.71
24	B_1u	3096	3059	0.03
25	B_1u	3092	3055	3.07
26	B_1u	1590	1570	10.61
27	B_1u	1450	1432	2.70
28	B_1u	1416	1399	6.54
29	B_1u	1231	1217	2.48
30	B_1u	1084	1071	8.29
31	B_1u	989	977	1.42
32	B_1u	811	801	3.11
33	B_1u	686	678	0.00
34	B_1u	489	484	2.90
35	B_2g	948	936	0.00
36	B_2g	935	923	0.00
37	B_2g	860	850	0.00
38	B_2g	758	749	0.00
39	B_2g	572	565	0.00
40	B_2g	499	493	0.00
41	B_2g	255	251	0.00
42	B_2u	3111	3073	59.01
43	B_2u	3104	3066	16.68
44	B_2u	1599	1579	2.65
45	B_2u	1475	1457	2.27
46	B_2u	1419	1401	3.16
47	B_2u	1346	1330	4.83
48	B_2u	1206	1191	0.40
49	B_2u	1164	1150	15.12
50	B_2u	1138	1124	0.62
51	B_2u	961	950	0.02
52	B_2u	535	529	2.05
53	B_2u	348	344	1.62
54	B_3g	3104	3067	0.00
55	B_3g	3092	3055	0.00
56	B_3g	1582	1563	0.00
57	B_3g	1493	1475	0.00
58	B_3g	1399	1382	0.00
59	B_3g	1383	1366	0.00
60	B_3g	1224	1209	0.00
61	B_3g	1162	1148	0.00
62	B_3g	1098	1085	0.00
63	B_3g	728	719	0.00
64	B_3g	492	486	0.00
65	B_3g	449	443	0.00
66	B_3u	941	929	0.70
67	B_3u	837	827	85.91
68	B_3u	728	719	12.95
69	B_3u	711	702	50.89
70	B_3u	484	478	1.78
71	B_3u	206	204	9.42
72	B_3u	96	95	0.56

Unscaled Zero Point Vibrational Energy (zpe) 44192.2 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 43657.5 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 PBEPBE/Def2TZVPP

A	B	C
0.03368	0.01848	0.01193

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.712
C2	0.000	-0.712
C3	1.237	1.429
C4	-1.237	1.429
C5	-1.237	-1.429
C6	1.237	-1.429
C7	1.212	2.835
C8	-1.212	2.835
C9	-1.212	-2.835
C10	1.212	-2.835
C11	2.463	0.683
C12	-2.463	0.683
C13	-2.463	-0.683
C14	2.463	-0.683
C15	0.000	3.527
C16	0.000	-3.527
H17	3.405	1.235
H18	-3.405	1.235
H19	-3.405	-1.235
H20	3.405	-1.235
H21	2.155	3.384
H22	-2.155	3.384
H23	-2.155	-3.384
H24	2.155	-3.384
H25	0.000	4.618
H26	0.000	-4.618

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	1.4300	1.4300	2.4734	2.4734	2.4444	2.4444	3.7490	3.7490	2.4631	2.4631	2.8308	2.8308	2.8145	4.2393	3.4450	3.4450	3.9226	3.9226	3.4327	3.4327	4.6290	4.6290	3.9055	5.3303
C2	1.4248		2.4734	2.4734	1.4300	1.4300	3.7490	3.7490	2.4444	2.4444	2.8308	2.8308	2.4631	2.4631	4.2393	2.8145	3.9226	3.9226	3.4450	3.4450	4.6290	4.6290	3.4327	3.4327	5.3303	3.9055
C3	1.4300	2.4734		2.4749	3.7808	2.8583	1.4065	2.8240	4.9177	4.2646	1.4347	3.7748	4.2607	2.4420	2.4355	5.1082	2.1765	4.6467	5.3526	3.4345	2.1598	3.9158	5.8889	4.9000	3.4204	6.1723
C4	1.4300	2.4734	2.4749		2.8583	3.7808	2.8240	1.4065	4.2646	4.9177	3.7748	1.4347	2.4420	4.2607	2.4355	5.1082	4.6467	2.1765	3.4345	5.3526	3.9158	2.1598	4.9000	5.8889	3.4204	6.1723
C5	2.4734	1.4300	3.7808	2.8583		2.4749	4.9177	4.2646	1.4065	2.8240	4.2607	2.4420	1.4347	3.7748	5.1082	2.4355	5.3526	3.4345	2.1765	4.6467	5.8889	4.9000	2.1598	3.9158	6.1723	3.4204
C6	2.4734	1.4300	2.8583	3.7808	2.4749		4.2646	4.9177	2.8240	1.4065	2.4420	4.2607	3.7748	1.4347	5.1082	2.4355	3.4345	5.3526	4.6467	2.1765	4.9000	5.8889	3.9158	2.1598	6.1723	3.4204
C7	2.4444	3.7490	1.4065	2.8240	4.9177	4.2646		2.4231	6.1668	5.6708	2.4896	4.2584	5.0874	3.7344	1.3950	6.4767	2.7155	4.8864	6.1547	4.6237	1.0917	3.4114	7.0724	6.2907	2.1553	7.5511
C8	2.4444	3.7490	2.8240	1.4065	4.2646	4.9177	2.4231		5.6708	6.1668	4.2584	2.4896	3.7344	5.0874	1.3950	6.4767	4.8864	2.7155	4.6237	6.1547	3.4114	1.0917	6.2907	7.0724	2.1553	7.5511
C9	3.7490	2.4444	4.9177	4.2646	1.4065	2.8240	6.1668	5.6708		2.4231	5.0874	3.7344	2.4896	4.2584	6.4767	1.3950	6.1547	4.6237	2.7155	4.8864	7.0724	6.2907	1.0917	3.4114	7.5511	2.1553
C10	3.7490	2.4444	4.2646	4.9177	2.8240	1.4065	5.6708	6.1668	2.4231		3.7344	5.0874	4.2584	2.4896	6.4767	1.3950	4.6237	6.1547	4.8864	2.7155	6.2907	7.0724	3.4114	1.0917	7.5511	2.1553
C11	2.4631	2.8308	1.4347	3.7748	4.2607	2.4420	2.4896	4.2584	5.0874	3.7344		4.9258	5.1117	1.3662	3.7620	4.8775	1.0919	5.8940	6.1736	2.1369	2.7184	5.3501	6.1539	4.0788	4.6420	5.8452
C12	2.4631	2.8308	3.7748	1.4347	2.4420	4.2607	4.2584	2.4896	3.7344	5.0874	4.9258		1.3662	5.1117	3.7620	4.8775	5.8940	1.0919	2.1369	6.1736	5.3501	2.7184	4.0788	6.1539	4.6420	5.8452
C13	2.8308	2.4631	4.2607	2.4420	1.4347	3.7748	5.0874	3.7344	2.4896	4.2584	5.1117	1.3662		4.9258	4.8775	3.7620	6.1736	2.1369	1.0919	5.8940	6.1539	4.0788	2.7184	5.3501	5.8452	4.6420
C14	2.8308	2.4631	2.4420	4.2607	3.7748	1.4347	3.7344	5.0874	4.2584	2.4896	1.3662	5.1117	4.9258		4.8775	3.7620	2.1369	6.1736	5.8940	1.0919	4.0788	6.1539	5.3501	2.7184	5.8452	4.6420
C15	2.8145	4.2393	2.4355	2.4355	5.1082	5.1082	1.3950	1.3950	6.4767	6.4767	3.7620	3.7620	4.8775	4.8775		7.0538	4.1048	4.1048	5.8540	5.8540	2.1601	2.1601	7.2393	7.2393	1.0910	8.1448
C16	4.2393	2.8145	5.1082	5.1082	2.4355	2.4355	6.4767	6.4767	1.3950	1.3950	4.8775	4.8775	3.7620	3.7620	7.0538		5.8540	5.8540	4.1048	4.1048	7.2393	7.2393	2.1601	2.1601	8.1448	1.0910
H17	3.4450	3.9226	2.1765	4.6467	5.3526	3.4345	2.7155	4.8864	6.1547	4.6237	1.0919	5.8940	6.1736	2.1369	4.1048	5.8540		6.8104	7.2443	2.4695	2.4863	5.9615	7.2287	4.7850	4.8001	6.7712
H18	3.4450	3.9226	4.6467	2.1765	3.4345	5.3526	4.8864	2.7155	4.6237	6.1547	5.8940	1.0919	2.1369	6.1736	4.1048	5.8540	6.8104		2.4695	7.2443	5.9615	2.4863	4.7850	7.2287	4.8001	6.7712
H19	3.9226	3.4450	5.3526	3.4345	2.1765	4.6467	6.1547	4.6237	2.7155	4.8864	6.1736	2.1369	1.0919	5.8940	5.8540	4.1048	7.2443	2.4695		6.8104	7.2287	4.7850	2.4863	5.9615	6.7712	4.8001
H20	3.9226	3.4450	3.4345	5.3526	4.6467	2.1765	4.6237	6.1547	4.8864	2.7155	2.1369	6.1736	5.8940	1.0919	5.8540	4.1048	2.4695	7.2443	6.8104		4.7850	7.2287	5.9615	2.4863	6.7712	4.8001
H21	3.4327	4.6290	2.1598	3.9158	5.8889	4.9000	1.0917	3.4114	7.0724	6.2907	2.7184	5.3501	6.1539	4.0788	2.1601	7.2393	2.4863	5.9615	7.2287	4.7850		4.3108	8.0244	6.7682	2.4835	8.2872
H22	3.4327	4.6290	3.9158	2.1598	4.9000	5.8889	3.4114	1.0917	6.2907	7.0724	5.3501	2.7184	4.0788	6.1539	2.1601	7.2393	5.9615	2.4863	4.7850	7.2287	4.3108		6.7682	8.0244	2.4835	8.2872
H23	4.6290	3.4327	5.8889	4.9000	2.1598	3.9158	7.0724	6.2907	1.0917	3.4114	6.1539	4.0788	2.7184	5.3501	7.2393	2.1601	7.2287	4.7850	2.4863	5.9615	8.0244	6.7682		4.3108	8.2872	2.4835
H24	4.6290	3.4327	4.9000	5.8889	3.9158	2.1598	6.2907	7.0724	3.4114	1.0917	4.0788	6.1539	5.3501	2.7184	7.2393	2.1601	4.7850	7.2287	5.9615	2.4863	6.7682	8.0244	4.3108		8.2872	2.4835
H25	3.9055	5.3303	3.4204	3.4204	6.1723	6.1723	2.1553	2.1553	7.5511	7.5511	4.6420	4.6420	5.8452	5.8452	1.0910	8.1448	4.8001	4.8001	6.7712	6.7712	2.4835	2.4835	8.2872	8.2872		9.2358
H26	5.3303	3.9055	6.1723	6.1723	3.4204	3.4204	7.5511	7.5511	2.1553	2.1553	5.8452	5.8452	4.6420	4.6420	8.1448	1.0910	6.7712	6.7712	4.8001	4.8001	8.2872	8.2872	2.4835	2.4835	9.2358

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.080	C1	C2	C6	120.080
C1	C3	C7	119.026	C1	C3	C11	118.589
C1	C4	C8	119.026	C1	C4	C12	118.589
C2	C1	C3	120.080	C2	C1	C4	120.080
C2	C5	C9	119.026	C2	C5	C13	118.589
C2	C6	C10	119.026	C2	C6	C14	118.589
C3	C1	C4	119.841	C3	C7	C15	120.769
C3	C7	H21	119.119	C3	C11	C14	121.332
C3	C11	H17	118.323	C4	C8	C15	120.769
C4	C8	H22	119.119	C4	C12	C13	121.332
C4	C12	H18	118.323	C5	C2	C6	119.841
C5	C9	C16	120.769	C5	C9	H23	119.119
C5	C13	C12	121.332	C5	C13	H19	118.323
C6	C10	C16	120.769	C6	C10	H24	119.119
C6	C14	C11	121.332	C6	C14	H20	118.323
C7	C3	C11	122.385	C7	C15	C8	120.569
C7	C15	H25	119.716	C8	C4	C12	122.385
C8	C15	H25	119.716	C9	C5	C13	122.385
C9	C16	C10	120.569	C9	C16	H26	119.716
C10	C6	C14	122.385	C10	C16	H26	119.716
C11	C14	H20	120.345	C12	C13	H19	120.345
C13	C12	H18	120.345	C14	C11	H17	120.345
C15	C7	H21	120.112	C15	C8	H22	120.112
C16	C9	H23	120.112	C16	C10	H24	120.112

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	0.016
3	C	0.019
4	C	0.019
5	C	0.019
6	C	0.019
7	C	-0.107
8	C	-0.107
9	C	-0.107
10	C	-0.107
11	C	-0.126
12	C	-0.126
13	C	-0.126
14	C	-0.126
15	C	-0.109
16	C	-0.109
17	H	0.101
18	H	0.101
19	H	0.101
20	H	0.101
21	H	0.104
22	H	0.104
23	H	0.104
24	H	0.104
25	H	0.111
26	H	0.111

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-98.464	0.000	0.000
y	0.000	-80.966	0.000
z	0.000	0.000	-80.753

Traceless
	x	y	z
x	-17.605	0.000	0.000
y	0.000	8.643	0.000
z	0.000	0.000	8.962

Polar
3z²-r²	17.923
x²-y²	-17.499
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	12.794	0.000	0.000
y	0.000	31.867	0.000
z	0.000	0.000	44.262

<r²> (average value of r²) Å²

<r²>	839.777
(<r²>)^1/2	28.979

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)