CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-615.586298
Energy at 298.15K	-615.596764
HF Energy	-615.586298
Nuclear repulsion energy	967.483815

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3238	3084	0.00
2	A_g	3227	3074	0.00
3	A_g	3211	3059	0.00
4	A_g	1728	1646	0.00
5	A_g	1636	1558	0.00
6	A_g	1465	1395	0.00
7	A_g	1370	1305	0.00
8	A_g	1282	1221	0.00
9	A_g	1189	1132	0.00
10	A_g	1110	1057	0.00
11	A_g	819	780	0.00
12	A_g	604	575	0.00
13	A_g	415	395	0.00
14	A_u	1006	958	0.00
15	A_u	927	883	0.00
16	A_u	697	664	0.00
17	A_u	404	385	0.00
18	A_u	153	146	0.00
19	B_1g	939	895	0.00
20	B_1g	824	785	0.00
21	B_1g	540	515	0.00
22	B_1g	252	240	0.00
23	B_1u	3238	3084	59.49
24	B_1u	3211	3058	0.16
25	B_1u	3207	3055	2.04
26	B_1u	1678	1598	12.01
27	B_1u	1508	1437	2.92
28	B_1u	1483	1412	7.45
29	B_1u	1281	1220	2.46
30	B_1u	1133	1079	9.84
31	B_1u	1023	975	2.04
32	B_1u	839	800	5.43
33	B_1u	708	674	0.18
34	B_1u	510	486	2.67
35	B_2g	1011	963	0.00
36	B_2g	992	945	0.00
37	B_2g	823	784	0.00
38	B_2g	779	742	0.00
39	B_2g	589	561	0.00
40	B_2g	520	496	0.00
41	B_2g	262	250	0.00
42	B_2u	3226	3073	57.36
43	B_2u	3217	3065	26.67
44	B_2u	1691	1611	0.76
45	B_2u	1566	1492	2.25
46	B_2u	1484	1414	4.52
47	B_2u	1353	1288	5.48
48	B_2u	1245	1186	2.96
49	B_2u	1221	1163	13.38
50	B_2u	1171	1116	0.22
51	B_2u	989	942	0.00
52	B_2u	556	529	2.79
53	B_2u	361	344	1.74
54	B_3g	3217	3065	0.00
55	B_3g	3207	3055	0.00
56	B_3g	1675	1596	0.00
57	B_3g	1558	1484	0.00
58	B_3g	1448	1380	0.00
59	B_3g	1424	1357	0.00
60	B_3g	1275	1215	0.00
61	B_3g	1208	1151	0.00
62	B_3g	1132	1079	0.00
63	B_3g	752	716	0.00
64	B_3g	511	487	0.00
65	B_3g	464	442	0.00
66	B_3u	998	951	3.35
67	B_3u	868	827	129.37
68	B_3u	761	725	18.77
69	B_3u	725	691	43.85
70	B_3u	502	478	2.96
71	B_3u	217	207	11.33
72	B_3u	95	91	0.81

Unscaled Zero Point Vibrational Energy (zpe) 45971.9 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 43792.8 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 wB97X-D/cc-pVDZ

A	B	C
0.03381	0.01860	0.01200

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.713
C2	0.000	-0.713
C3	1.231	1.425
C4	-1.231	1.425
C5	-1.231	-1.425
C6	1.231	-1.425
C7	1.207	2.824
C8	-1.207	2.824
C9	-1.207	-2.824
C10	1.207	-2.824
C11	2.460	0.678
C12	-2.460	0.678
C13	-2.460	-0.678
C14	2.460	-0.678
C15	0.000	3.514
C16	0.000	-3.514
H17	3.399	1.224
H18	-3.399	1.224
H19	-3.399	-1.224
H20	3.399	-1.224
H21	2.146	3.370
H22	-2.146	3.370
H23	-2.146	-3.370
H24	2.146	-3.370
H25	0.000	4.599
H26	0.000	-4.599

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		1.4253	1.4220	1.4220	2.4664	2.4664	2.4322	2.4322	3.7370	3.7370	2.4604	2.4604	2.8259	2.8259	2.8011	4.2264	3.4374	3.4374	3.9121	3.9121	3.4160	3.4160	4.6125	4.6125	3.8865	5.3118
C2	1.4253		2.4664	2.4664	1.4220	1.4220	3.7370	3.7370	2.4322	2.4322	2.8259	2.8259	2.4604	2.4604	4.2264	2.8011	3.9121	3.9121	3.4374	3.4374	4.6125	4.6125	3.4160	3.4160	5.3118	3.8865
C3	1.4220	2.4664		2.4620	3.7655	2.8492	1.3997	2.8113	4.8985	4.2487	1.4383	3.7660	4.2479	2.4353	2.4248	5.0894	2.1774	4.6345	5.3341	3.4228	2.1501	3.8976	5.8647	4.8812	3.4049	6.1482
C4	1.4220	2.4664	2.4620		2.8492	3.7655	2.8113	1.3997	4.2487	4.8985	3.7660	1.4383	2.4353	4.2479	2.4248	5.0894	4.6345	2.1774	3.4228	5.3341	3.8976	2.1501	4.8812	5.8647	3.4049	6.1482
C5	2.4664	1.4220	3.7655	2.8492		2.4620	4.8985	4.2487	1.3997	2.8113	4.2479	2.4353	1.4383	3.7660	5.0894	2.4248	5.3341	3.4228	2.1774	4.6345	5.8647	4.8812	2.1501	3.8976	6.1482	3.4049
C6	2.4664	1.4220	2.8492	3.7655	2.4620		4.2487	4.8985	2.8113	1.3997	2.4353	4.2479	3.7660	1.4383	5.0894	2.4248	3.4228	5.3341	4.6345	2.1774	4.8812	5.8647	3.8976	2.1501	6.1482	3.4049
C7	2.4322	3.7370	1.3997	2.8113	4.8985	4.2487		2.4145	6.1425	5.6481	2.4853	4.2493	5.0707	3.7191	1.3903	6.4517	2.7138	4.8764	6.1323	4.6033	1.0863	3.3977	7.0437	6.2649	2.1467	7.5207
C8	2.4322	3.7370	2.8113	1.3997	4.2487	4.8985	2.4145		5.6481	6.1425	4.2493	2.4853	3.7191	5.0707	1.3903	6.4517	4.8764	2.7138	4.6033	6.1323	3.3977	1.0863	6.2649	7.0437	2.1467	7.5207
C9	3.7370	2.4322	4.8985	4.2487	1.3997	2.8113	6.1425	5.6481		2.4145	5.0707	3.7191	2.4853	4.2493	6.4517	1.3903	6.1323	4.6033	2.7138	4.8764	7.0437	6.2649	1.0863	3.3977	7.5207	2.1467
C10	3.7370	2.4322	4.2487	4.8985	2.8113	1.3997	5.6481	6.1425	2.4145		3.7191	5.0707	4.2493	2.4853	6.4517	1.3903	4.6033	6.1323	4.8764	2.7138	6.2649	7.0437	3.3977	1.0863	7.5207	2.1467
C11	2.4604	2.8259	1.4383	3.7660	4.2479	2.4353	2.4853	4.2493	5.0707	3.7191		4.9204	5.1036	1.3554	3.7544	4.8601	1.0863	5.8847	6.1602	2.1208	2.7106	5.3356	6.1323	4.0599	4.6293	5.8222
C12	2.4604	2.8259	3.7660	1.4383	2.4353	4.2479	4.2493	2.4853	3.7191	5.0707	4.9204		1.3554	5.1036	3.7544	4.8601	5.8847	1.0863	2.1208	6.1602	5.3356	2.7106	4.0599	6.1323	4.6293	5.8222
C13	2.8259	2.4604	4.2479	2.4353	1.4383	3.7660	5.0707	3.7191	2.4853	4.2493	5.1036	1.3554		4.9204	4.8601	3.7544	6.1602	2.1208	1.0863	5.8847	6.1323	4.0599	2.7106	5.3356	5.8222	4.6293
C14	2.8259	2.4604	2.4353	4.2479	3.7660	1.4383	3.7191	5.0707	4.2493	2.4853	1.3554	5.1036	4.9204		4.8601	3.7544	2.1208	6.1602	5.8847	1.0863	4.0599	6.1323	5.3356	2.7106	5.8222	4.6293
C15	2.8011	4.2264	2.4248	2.4248	5.0894	5.0894	1.3903	1.3903	6.4517	6.4517	3.7544	3.7544	4.8601	4.8601		7.0274	4.0984	4.0984	5.8309	5.8309	2.1511	2.1511	7.2107	7.2107	1.0854	8.1129
C16	4.2264	2.8011	5.0894	5.0894	2.4248	2.4248	6.4517	6.4517	1.3903	1.3903	4.8601	4.8601	3.7544	3.7544	7.0274		5.8309	5.8309	4.0984	4.0984	7.2107	7.2107	2.1511	2.1511	8.1129	1.0854
H17	3.4374	3.9121	2.1774	4.6345	5.3341	3.4228	2.7138	4.8764	6.1323	4.6033	1.0863	5.8847	6.1602	2.1208	4.0984	5.8309		6.7983	7.2256	2.4479	2.4850	5.9463	7.2012	4.7618	4.7902	6.7426
H18	3.4374	3.9121	4.6345	2.1774	3.4228	5.3341	4.8764	2.7138	4.6033	6.1323	5.8847	1.0863	2.1208	6.1602	4.0984	5.8309	6.7983		2.4479	7.2256	5.9463	2.4850	4.7618	7.2012	4.7902	6.7426
H19	3.9121	3.4374	5.3341	3.4228	2.1774	4.6345	6.1323	4.6033	2.7138	4.8764	6.1602	2.1208	1.0863	5.8847	5.8309	4.0984	7.2256	2.4479		6.7983	7.2012	4.7618	2.4850	5.9463	6.7426	4.7902
H20	3.9121	3.4374	3.4228	5.3341	4.6345	2.1774	4.6033	6.1323	4.8764	2.7138	2.1208	6.1602	5.8847	1.0863	5.8309	4.0984	2.4479	7.2256	6.7983		4.7618	7.2012	5.9463	2.4850	6.7426	4.7902
H21	3.4160	4.6125	2.1501	3.8976	5.8647	4.8812	1.0863	3.3977	7.0437	6.2649	2.7106	5.3356	6.1323	4.0599	2.1511	7.2107	2.4850	5.9463	7.2012	4.7618		4.2927	7.9911	6.7402	2.4733	8.2532
H22	3.4160	4.6125	3.8976	2.1501	4.8812	5.8647	3.3977	1.0863	6.2649	7.0437	5.3356	2.7106	4.0599	6.1323	2.1511	7.2107	5.9463	2.4850	4.7618	7.2012	4.2927		6.7402	7.9911	2.4733	8.2532
H23	4.6125	3.4160	5.8647	4.8812	2.1501	3.8976	7.0437	6.2649	1.0863	3.3977	6.1323	4.0599	2.7106	5.3356	7.2107	2.1511	7.2012	4.7618	2.4850	5.9463	7.9911	6.7402		4.2927	8.2532	2.4733
H24	4.6125	3.4160	4.8812	5.8647	3.8976	2.1501	6.2649	7.0437	3.3977	1.0863	4.0599	6.1323	5.3356	2.7106	7.2107	2.1511	4.7618	7.2012	5.9463	2.4850	6.7402	7.9911	4.2927		8.2532	2.4733
H25	3.8865	5.3118	3.4049	3.4049	6.1482	6.1482	2.1467	2.1467	7.5207	7.5207	4.6293	4.6293	5.8222	5.8222	1.0854	8.1129	4.7902	4.7902	6.7426	6.7426	2.4733	2.4733	8.2532	8.2532		9.1983
H26	5.3118	3.8865	6.1482	6.1482	3.4049	3.4049	7.5207	7.5207	2.1467	2.1467	5.8222	5.8222	4.6293	4.6293	8.1129	1.0854	6.7426	6.7426	4.7902	4.7902	8.2532	8.2532	2.4733	2.4733	9.1983

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.043	C1	C2	C6	120.043
C1	C3	C7	119.070	C1	C3	C11	118.674
C1	C4	C8	119.070	C1	C4	C12	118.674
C2	C1	C3	120.043	C2	C1	C4	120.043
C2	C5	C9	119.070	C2	C5	C13	118.674
C2	C6	C10	119.070	C2	C6	C14	118.674
C3	C1	C4	119.915	C3	C7	C15	120.712
C3	C7	H21	119.203	C3	C11	C14	121.284
C3	C11	H17	118.527	C4	C8	C15	120.712
C4	C8	H22	119.203	C4	C12	C13	121.284
C4	C12	H18	118.527	C5	C2	C6	119.915
C5	C9	C16	120.712	C5	C9	H23	119.203
C5	C13	C12	121.284	C5	C13	H19	118.527
C6	C10	C16	120.712	C6	C10	H24	119.203
C6	C14	C11	121.284	C6	C14	H20	118.527
C7	C3	C11	122.256	C7	C15	C8	120.522
C7	C15	H25	119.739	C8	C4	C12	122.256
C8	C15	H25	119.739	C9	C5	C13	122.256
C9	C16	C10	120.522	C9	C16	H26	119.739
C10	C6	C14	122.256	C10	C16	H26	119.739
C11	C14	H20	120.189	C12	C13	H19	120.189
C13	C12	H18	120.189	C14	C11	H17	120.189
C15	C7	H21	120.085	C15	C8	H22	120.085
C16	C9	H23	120.085	C16	C10	H24	120.085

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.117
2	C	-0.117
3	C	0.018
4	C	0.018
5	C	0.018
6	C	0.018
7	C	-0.105
8	C	-0.105
9	C	-0.105
10	C	-0.105
11	C	-0.097
12	C	-0.097
13	C	-0.097
14	C	-0.097
15	C	-0.287
16	C	-0.287
17	H	0.155
18	H	0.155
19	H	0.155
20	H	0.155
21	H	0.153
22	H	0.153
23	H	0.153
24	H	0.153
25	H	0.156
26	H	0.156

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	-99.612	0.000	0.000
y	0.000	-79.558	0.000
z	0.000	0.000	-79.441

Traceless
	x	y	z
x	-20.113	0.000	0.000
y	0.000	9.968	0.000
z	0.000	0.000	10.145

Polar
3z²-r²	20.289
x²-y²	-20.054
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	12.919	0.000	0.000
y	0.000	29.746	0.000
z	0.000	0.000	41.555

<r²> (average value of r²) Å²

<r²>	834.828
(<r²>)^1/2	28.893

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)