CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-611.973911
Energy at 298.15K	-611.985214
HF Energy	-611.973911
Nuclear repulsion energy	974.154428

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3345	3032	0.00
2	A_g	3338	3025	0.00
3	A_g	3316	3005	0.00
4	A_g	1831	1660	0.00
5	A_g	1733	1571	0.00
6	A_g	1533	1389	0.00
7	A_g	1441	1306	0.00
8	A_g	1332	1207	0.00
9	A_g	1260	1142	0.00
10	A_g	1162	1053	0.00
11	A_g	870	788	0.00
12	A_g	628	569	0.00
13	A_g	438	397	0.00
14	A_u	1110	1006	0.00
15	A_u	1020	925	0.00
16	A_u	757	686	0.00
17	A_u	441	399	0.00
18	A_u	167	151	0.00
19	B_1g	1032	935	0.00
20	B_1g	902	818	0.00
21	B_1g	589	534	0.00
22	B_1g	275	249	0.00
23	B_1u	3344	3031	68.67
24	B_1u	3318	3007	0.02
25	B_1u	3314	3004	2.61
26	B_1u	1776	1610	22.77
27	B_1u	1591	1442	2.64
28	B_1u	1583	1435	8.72
29	B_1u	1356	1229	1.37
30	B_1u	1191	1079	4.00
31	B_1u	1089	987	3.03
32	B_1u	893	809	9.37
33	B_1u	749	679	1.12
34	B_1u	539	489	3.06
35	B_2g	1113	1008	0.00
36	B_2g	1097	994	0.00
37	B_2g	945	856	0.00
38	B_2g	873	792	0.00
39	B_2g	640	580	0.00
40	B_2g	569	516	0.00
41	B_2g	286	259	0.00
42	B_2u	3338	3026	71.92
43	B_2u	3326	3015	17.54
44	B_2u	1793	1625	1.05
45	B_2u	1658	1503	3.17
46	B_2u	1584	1436	7.55
47	B_2u	1362	1235	1.95
48	B_2u	1312	1189	7.24
49	B_2u	1292	1171	4.33
50	B_2u	1128	1023	0.61
51	B_2u	1015	920	0.07
52	B_2u	585	530	3.45
53	B_2u	381	346	1.61
54	B_3g	3328	3016	0.00
55	B_3g	3315	3005	0.00
56	B_3g	1777	1611	0.00
57	B_3g	1655	1500	0.00
58	B_3g	1550	1405	0.00
59	B_3g	1417	1285	0.00
60	B_3g	1352	1225	0.00
61	B_3g	1276	1156	0.00
62	B_3g	1191	1080	0.00
63	B_3g	798	723	0.00
64	B_3g	540	489	0.00
65	B_3g	492	446	0.00
66	B_3u	1100	997	1.77
67	B_3u	953	864	120.98
68	B_3u	842	763	22.80
69	B_3u	794	720	48.90
70	B_3u	547	496	2.53
71	B_3u	234	212	12.36
72	B_3u	106	96	0.64

Unscaled Zero Point Vibrational Energy (zpe) 48411.0 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 43879.7 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 HF/Def2TZVPP

A	B	C
0.03422	0.01887	0.01216

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.709
C2	0.000	-0.709
C3	1.219	1.413
C4	-1.219	1.413
C5	-1.219	-1.413
C6	1.219	-1.413
C7	1.196	2.800
C8	-1.196	2.800
C9	-1.196	-2.800
C10	1.196	-2.800
C11	2.446	0.668
C12	-2.446	0.668
C13	-2.446	-0.668
C14	2.446	-0.668
C15	0.000	3.482
C16	0.000	-3.482
H17	3.374	1.205
H18	-3.374	1.205
H19	-3.374	-1.205
H20	3.374	-1.205
H21	2.123	3.341
H22	-2.123	3.341
H23	-2.123	-3.341
H24	2.123	-3.341
H25	0.000	4.555
H26	0.000	-4.555

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		1.4184	1.4081	1.4081	2.4480	2.4480	2.4085	2.4085	3.7071	3.7071	2.4461	2.4461	2.8067	2.8067	2.7732	4.1916	3.4104	3.4104	3.8792	3.8792	3.3809	3.3809	4.5725	4.5725	3.8454	5.2639
C2	1.4184		2.4480	2.4480	1.4081	1.4081	3.7071	3.7071	2.4085	2.4085	2.8067	2.8067	2.4461	2.4461	4.1916	2.7732	3.8792	3.8792	3.4104	3.4104	4.5725	4.5725	3.3809	3.3809	5.2639	3.8454
C3	1.4081	2.4480		2.4387	3.7335	2.8269	1.3863	2.7852	4.8565	4.2131	1.4354	3.7402	4.2147	2.4156	2.4015	5.0454	2.1649	4.5983	5.2873	3.3909	2.1285	3.8579	5.8113	4.8393	3.3695	6.0914
C4	1.4081	2.4480	2.4387		2.8269	3.7335	2.7852	1.3863	4.2131	4.8565	3.7402	1.4354	2.4156	4.2147	2.4015	5.0454	4.5983	2.1649	3.3909	5.2873	3.8579	2.1285	4.8393	5.8113	3.3695	6.0914
C5	2.4480	1.4081	3.7335	2.8269		2.4387	4.8565	4.2131	1.3863	2.7852	4.2147	2.4156	1.4354	3.7402	5.0454	2.4015	5.2873	3.3909	2.1649	4.5983	5.8113	4.8393	2.1285	3.8579	6.0914	3.3695
C6	2.4480	1.4081	2.8269	3.7335	2.4387		4.2131	4.8565	2.7852	1.3863	2.4156	4.2147	3.7402	1.4354	5.0454	2.4015	3.3909	5.2873	4.5983	2.1649	4.8393	5.8113	3.8579	2.1285	6.0914	3.3695
C7	2.4085	3.7071	1.3863	2.7852	4.8565	4.2131		2.3929	6.0890	5.5991	2.4710	4.2203	5.0286	3.6854	1.3776	6.3949	2.6993	4.8409	6.0766	4.5581	1.0727	3.3629	6.9800	6.2098	2.1241	7.4509
C8	2.4085	3.7071	2.7852	1.3863	4.2131	4.8565	2.3929		5.5991	6.0890	4.2203	2.4710	3.6854	5.0286	1.3776	6.3949	4.8409	2.6993	4.5581	6.0766	3.3629	1.0727	6.2098	6.9800	2.1241	7.4509
C9	3.7071	2.4085	4.8565	4.2131	1.3863	2.7852	6.0890	5.5991		2.3929	5.0286	3.6854	2.4710	4.2203	6.3949	1.3776	6.0766	4.5581	2.6993	4.8409	6.9800	6.2098	1.0727	3.3629	7.4509	2.1241
C10	3.7071	2.4085	4.2131	4.8565	2.7852	1.3863	5.5991	6.0890	2.3929		3.6854	5.0286	4.2203	2.4710	6.3949	1.3776	4.5581	6.0766	4.8409	2.6993	6.2098	6.9800	3.3629	1.0727	7.4509	2.1241
C11	2.4461	2.8067	1.4354	3.7402	4.2147	2.4156	2.4710	4.2203	5.0286	3.6854		4.8915	5.0705	1.3353	3.7289	4.8171	1.0726	5.8447	6.1137	2.0898	2.6927	5.2930	6.0776	4.0215	4.5925	5.7666
C12	2.4461	2.8067	3.7402	1.4354	2.4156	4.2147	4.2203	2.4710	3.6854	5.0286	4.8915		1.3353	5.0705	3.7289	4.8171	5.8447	1.0726	2.0898	6.1137	5.2930	2.6927	4.0215	6.0776	4.5925	5.7666
C13	2.8067	2.4461	4.2147	2.4156	1.4354	3.7402	5.0286	3.6854	2.4710	4.2203	5.0705	1.3353		4.8915	4.8171	3.7289	6.1137	2.0898	1.0726	5.8447	6.0776	4.0215	2.6927	5.2930	5.7666	4.5925
C14	2.8067	2.4461	2.4156	4.2147	3.7402	1.4354	3.6854	5.0286	4.2203	2.4710	1.3353	5.0705	4.8915		4.8171	3.7289	2.0898	6.1137	5.8447	1.0726	4.0215	6.0776	5.2930	2.6927	5.7666	4.5925
C15	2.7732	4.1916	2.4015	2.4015	5.0454	5.0454	1.3776	1.3776	6.3949	6.3949	3.7289	3.7289	4.8171	4.8171		6.9648	4.0710	4.0710	5.7753	5.7753	2.1273	2.1273	7.1458	7.1458	1.0722	8.0371
C16	4.1916	2.7732	5.0454	5.0454	2.4015	2.4015	6.3949	6.3949	1.3776	1.3776	4.8171	4.8171	3.7289	3.7289	6.9648		5.7753	5.7753	4.0710	4.0710	7.1458	7.1458	2.1273	2.1273	8.0371	1.0722
H17	3.4104	3.8792	2.1649	4.5983	5.2873	3.3909	2.6993	4.8409	6.0766	4.5581	1.0726	5.8447	6.1137	2.0898	4.0710	5.7753		6.7484	7.1656	2.4093	2.4759	5.8972	7.1327	4.7147	4.7547	6.6749
H18	3.4104	3.8792	4.5983	2.1649	3.3909	5.2873	4.8409	2.6993	4.5581	6.0766	5.8447	1.0726	2.0898	6.1137	4.0710	5.7753	6.7484		2.4093	7.1656	5.8972	2.4759	4.7147	7.1327	4.7547	6.6749
H19	3.8792	3.4104	5.2873	3.3909	2.1649	4.5983	6.0766	4.5581	2.6993	4.8409	6.1137	2.0898	1.0726	5.8447	5.7753	4.0710	7.1656	2.4093		6.7484	7.1327	4.7147	2.4759	5.8972	6.6749	4.7547
H20	3.8792	3.4104	3.3909	5.2873	4.5983	2.1649	4.5581	6.0766	4.8409	2.6993	2.0898	6.1137	5.8447	1.0726	5.7753	4.0710	2.4093	7.1656	6.7484		4.7147	7.1327	5.8972	2.4759	6.6749	4.7547
H21	3.3809	4.5725	2.1285	3.8579	5.8113	4.8393	1.0727	3.3629	6.9800	6.2098	2.6927	5.2930	6.0776	4.0215	2.1273	7.1458	2.4759	5.8972	7.1327	4.7147		4.2451	7.9161	6.6817	2.4451	8.1758
H22	3.3809	4.5725	3.8579	2.1285	4.8393	5.8113	3.3629	1.0727	6.2098	6.9800	5.2930	2.6927	4.0215	6.0776	2.1273	7.1458	5.8972	2.4759	4.7147	7.1327	4.2451		6.6817	7.9161	2.4451	8.1758
H23	4.5725	3.3809	5.8113	4.8393	2.1285	3.8579	6.9800	6.2098	1.0727	3.3629	6.0776	4.0215	2.6927	5.2930	7.1458	2.1273	7.1327	4.7147	2.4759	5.8972	7.9161	6.6817		4.2451	8.1758	2.4451
H24	4.5725	3.3809	4.8393	5.8113	3.8579	2.1285	6.2098	6.9800	3.3629	1.0727	4.0215	6.0776	5.2930	2.6927	7.1458	2.1273	4.7147	7.1327	5.8972	2.4759	6.6817	7.9161	4.2451		8.1758	2.4451
H25	3.8454	5.2639	3.3695	3.3695	6.0914	6.0914	2.1241	2.1241	7.4509	7.4509	4.5925	4.5925	5.7666	5.7666	1.0722	8.0371	4.7547	4.7547	6.6749	6.6749	2.4451	2.4451	8.1758	8.1758		9.1093
H26	5.2639	3.8454	6.0914	6.0914	3.3695	3.3695	7.4509	7.4509	2.1241	2.1241	5.7666	5.7666	4.5925	4.5925	8.0371	1.0722	6.6749	6.6749	4.7547	4.7547	8.1758	8.1758	2.4451	2.4451	9.1093

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.009	C1	C2	C6	120.009
C1	C3	C7	119.063	C1	C3	C11	118.685
C1	C4	C8	119.063	C1	C4	C12	118.685
C2	C1	C3	120.009	C2	C1	C4	120.009
C2	C5	C9	119.063	C2	C5	C13	118.685
C2	C6	C10	119.063	C2	C6	C14	118.685
C3	C1	C4	119.982	C3	C7	C15	120.661
C3	C7	H21	119.360	C3	C11	C14	121.306
C3	C11	H17	118.648	C4	C8	C15	120.661
C4	C8	H22	119.360	C4	C12	C13	121.306
C4	C12	H18	118.648	C5	C2	C6	119.982
C5	C9	C16	120.661	C5	C9	H23	119.360
C5	C13	C12	121.306	C5	C13	H19	118.648
C6	C10	C16	120.661	C6	C10	H24	119.360
C6	C14	C11	121.306	C6	C14	H20	118.648
C7	C3	C11	122.252	C7	C15	C8	120.570
C7	C15	H25	119.715	C8	C4	C12	122.252
C8	C15	H25	119.715	C9	C5	C13	122.252
C9	C16	C10	120.570	C9	C16	H26	119.715
C10	C6	C14	122.252	C10	C16	H26	119.715
C11	C14	H20	120.046	C12	C13	H19	120.046
C13	C12	H18	120.046	C14	C11	H17	120.046
C15	C7	H21	119.979	C15	C8	H22	119.979
C16	C9	H23	119.979	C16	C10	H24	119.979

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.036
2	C	0.036
3	C	-0.015
4	C	-0.015
5	C	-0.015
6	C	-0.015
7	C	-0.070
8	C	-0.070
9	C	-0.070
10	C	-0.070
11	C	-0.115
12	C	-0.115
13	C	-0.115
14	C	-0.115
15	C	-0.095
16	C	-0.095
17	H	0.092
18	H	0.092
19	H	0.092
20	H	0.092
21	H	0.091
22	H	0.091
23	H	0.091
24	H	0.091
25	H	0.094
26	H	0.094

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	-100.794	0.000	0.000
y	0.000	-80.572	0.000
z	0.000	0.000	-80.539

Traceless
	x	y	z
x	-20.238	0.000	0.000
y	0.000	10.094	0.000
z	0.000	0.000	10.144

Polar
3z²-r²	20.288
x²-y²	-20.222
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	12.788	0.000	0.000
y	0.000	28.040	0.000
z	0.000	0.000	39.424

<r²> (average value of r²) Å²

<r²>	825.065
(<r²>)^1/2	28.724

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: HF/Def2TZVPP

States and conformations

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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)