CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-612.909321
Energy at 298.15K
HF Energy	-611.578555
Nuclear repulsion energy	948.487849

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 MP2/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3191	3073	0.00
2	A_g	3175	3058	0.00
3	A_g	3152	3036	0.00
4	A_g	1642	1581	0.00
5	A_g	1560	1502	0.00
6	A_g	1422	1370	0.00
7	A_g	1346	1296	0.00
8	A_g	1267	1221	0.00
9	A_g	1169	1126	0.00
10	A_g	1067	1028	0.00
11	A_g	805	775	0.00
12	A_g	566	546	0.00
13	A_g	408	393	0.00
14	A_u	866	834	0.00
15	A_u	792	763	0.00
16	A_u	532	512	0.00
17	A_u	363	350	0.00
18	A_u	142	137	0.00
19	B_1g	810	780	0.00
20	B_1g	743	715	0.00
21	B_1g	480	463	0.00
22	B_1g	227	219	0.00
23	B_1u	3190	3072	98.94
24	B_1u	3152	3035	0.97
25	B_1u	3147	3031	8.28
26	B_1u	1609	1549	4.80
27	B_1u	1470	1416	1.69
28	B_1u	1449	1396	13.16
29	B_1u	1274	1227	4.80
30	B_1u	1100	1059	7.30
31	B_1u	998	961	0.06
32	B_1u	818	788	3.43
33	B_1u	698	673	1.41
34	B_1u	496	477	1.05
35	B_2g	873	841	0.00
36	B_2g	840	809	0.00
37	B_2g	718	691	0.00
38	B_2g	536	517	0.00
39	B_2g	482	464	0.00
40	B_2g	242	234	0.00
41	B_2g	664i	639i	0.00
42	B_2u	3175	3057	93.18
43	B_2u	3164	3047	36.67
44	B_2u	1601	1542	2.73
45	B_2u	1495	1440	1.60
46	B_2u	1452	1398	3.62
47	B_2u	1396	1345	5.28
48	B_2u	1230	1185	9.90
49	B_2u	1215	1170	8.24
50	B_2u	1186	1143	1.65
51	B_2u	952	916	0.10
52	B_2u	549	529	2.46
53	B_2u	352	339	1.59
54	B_3g	3163	3046	0.00
55	B_3g	3147	3031	0.00
56	B_3g	1594	1535	0.00
57	B_3g	1511	1455	0.00
58	B_3g	1440	1386	0.00
59	B_3g	1421	1369	0.00
60	B_3g	1269	1222	0.00
61	B_3g	1206	1161	0.00
62	B_3g	1115	1074	0.00
63	B_3g	741	714	0.00
64	B_3g	503	485	0.00
65	B_3g	457	440	0.00
66	B_3u	849	817	3.16
67	B_3u	758	731	216.41
68	B_3u	689	663	20.23
69	B_3u	542	522	0.03
70	B_3u	404	389	1.17
71	B_3u	203	196	15.54
72	B_3u	93	89	0.66

Unscaled Zero Point Vibrational Energy (zpe) 43509.8 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 41904.3 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 MP2/LANL2DZ

A	B	C
0.03251	0.01786	0.01153

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.725
C2	0.000	-0.725
C3	1.257	1.454
C4	-1.257	1.454
C5	-1.257	-1.454
C6	1.257	-1.454
C7	1.235	2.884
C8	-1.235	2.884
C9	-1.235	-2.884
C10	1.235	-2.884
C11	2.509	0.696
C12	-2.509	0.696
C13	-2.509	-0.696
C14	2.509	-0.696
C15	0.000	3.590
C16	0.000	-3.590
H17	3.455	1.250
H18	-3.455	1.250
H19	-3.455	-1.250
H20	3.455	-1.250
H21	2.183	3.435
H22	-2.183	3.435
H23	-2.183	-3.435
H24	2.183	-3.435
H25	0.000	4.685
H26	0.000	-4.685

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		1.4498	1.4527	1.4527	2.5151	2.5151	2.4879	2.4879	3.8150	3.8150	2.5089	2.5089	2.8830	2.8830	2.8649	4.3147	3.4942	3.4942	3.9791	3.9791	3.4799	3.4799	4.6979	4.6979	3.9597	5.4096
C2	1.4498		2.5151	2.5151	1.4527	1.4527	3.8150	3.8150	2.4879	2.4879	2.8830	2.8830	2.5089	2.5089	4.3147	2.8649	3.9791	3.9791	3.4942	3.4942	4.6979	4.6979	3.4799	3.4799	5.4096	3.9597
C3	1.4527	2.5151		2.5132	3.8432	2.9076	1.4308	2.8734	5.0031	4.3383	1.4638	3.8409	4.3357	2.4876	2.4782	5.1978	2.2074	4.7156	5.4317	3.4842	2.1871	3.9693	5.9775	4.9758	3.4666	6.2658
C4	1.4527	2.5151	2.5132		2.9076	3.8432	2.8734	1.4308	4.3383	5.0031	3.8409	1.4638	2.4876	4.3357	2.4782	5.1978	4.7156	2.2074	3.4842	5.4317	3.9693	2.1871	4.9758	5.9775	3.4666	6.2658
C5	2.5151	1.4527	3.8432	2.9076		2.5132	5.0031	4.3383	1.4308	2.8734	4.3357	2.4876	1.4638	3.8409	5.1978	2.4782	5.4317	3.4842	2.2074	4.7156	5.9775	4.9758	2.1871	3.9693	6.2658	3.4666
C6	2.5151	1.4527	2.9076	3.8432	2.5132		4.3383	5.0031	2.8734	1.4308	2.4876	4.3357	3.8409	1.4638	5.1978	2.4782	3.4842	5.4317	4.7156	2.2074	4.9758	5.9775	3.9693	2.1871	6.2658	3.4666
C7	2.4879	3.8150	1.4308	2.8734	5.0031	4.3383		2.4707	6.2758	5.7690	2.5323	4.3370	5.1803	3.7999	1.4225	6.5911	2.7564	4.9667	6.2519	4.6921	1.0959	3.4623	7.1848	6.3901	2.1833	7.6693
C8	2.4879	3.8150	2.8734	1.4308	4.3383	5.0031	2.4707		5.7690	6.2758	4.3370	2.5323	3.7999	5.1803	1.4225	6.5911	4.9667	2.7564	4.6921	6.2519	3.4623	1.0959	6.3901	7.1848	2.1833	7.6693
C9	3.8150	2.4879	5.0031	4.3383	1.4308	2.8734	6.2758	5.7690		2.4707	5.1803	3.7999	2.5323	4.3370	6.5911	1.4225	6.2519	4.6921	2.7564	4.9667	7.1848	6.3901	1.0959	3.4623	7.6693	2.1833
C10	3.8150	2.4879	4.3383	5.0031	2.8734	1.4308	5.7690	6.2758	2.4707		3.7999	5.1803	4.3370	2.5323	6.5911	1.4225	4.6921	6.2519	4.9667	2.7564	6.3901	7.1848	3.4623	1.0959	7.6693	2.1833
C11	2.5089	2.8830	1.4638	3.8409	4.3357	2.4876	2.5323	4.3370	5.1803	3.7999		5.0175	5.2068	1.3913	3.8301	4.9658	1.0961	5.9890	6.2726	2.1631	2.7587	5.4329	6.2509	4.1435	4.7123	5.9365
C12	2.5089	2.8830	3.8409	1.4638	2.4876	4.3357	4.3370	2.5323	3.7999	5.1803	5.0175		1.3913	5.2068	3.8301	4.9658	5.9890	1.0961	2.1631	6.2726	5.4329	2.7587	4.1435	6.2509	4.7123	5.9365
C13	2.8830	2.5089	4.3357	2.4876	1.4638	3.8409	5.1803	3.7999	2.5323	4.3370	5.2068	1.3913		5.0175	4.9658	3.8301	6.2726	2.1631	1.0961	5.9890	6.2509	4.1435	2.7587	5.4329	5.9365	4.7123
C14	2.8830	2.5089	2.4876	4.3357	3.8409	1.4638	3.7999	5.1803	4.3370	2.5323	1.3913	5.2068	5.0175		4.9658	3.8301	2.1631	6.2726	5.9890	1.0961	4.1435	6.2509	5.4329	2.7587	5.9365	4.7123
C15	2.8649	4.3147	2.4782	2.4782	5.1978	5.1978	1.4225	1.4225	6.5911	6.5911	3.8301	3.8301	4.9658	4.9658		7.1796	4.1725	4.1725	5.9460	5.9460	2.1884	2.1884	7.3562	7.3562	1.0949	8.2745
C16	4.3147	2.8649	5.1978	5.1978	2.4782	2.4782	6.5911	6.5911	1.4225	1.4225	4.9658	4.9658	3.8301	3.8301	7.1796		5.9460	5.9460	4.1725	4.1725	7.3562	7.3562	2.1884	2.1884	8.2745	1.0949
H17	3.4942	3.9791	2.2074	4.7156	5.4317	3.4842	2.7564	4.9667	6.2519	4.6921	1.0961	5.9890	6.2726	2.1631	4.1725	5.9460		6.9091	7.3473	2.4993	2.5284	6.0462	7.3299	4.8542	4.8717	6.8666
H18	3.4942	3.9791	4.7156	2.2074	3.4842	5.4317	4.9667	2.7564	4.6921	6.2519	5.9890	1.0961	2.1631	6.2726	4.1725	5.9460	6.9091		2.4993	7.3473	6.0462	2.5284	4.8542	7.3299	4.8717	6.8666
H19	3.9791	3.4942	5.4317	3.4842	2.2074	4.7156	6.2519	4.6921	2.7564	4.9667	6.2726	2.1631	1.0961	5.9890	5.9460	4.1725	7.3473	2.4993		6.9091	7.3299	4.8542	2.5284	6.0462	6.8666	4.8717
H20	3.9791	3.4942	3.4842	5.4317	4.7156	2.2074	4.6921	6.2519	4.9667	2.7564	2.1631	6.2726	5.9890	1.0961	5.9460	4.1725	2.4993	7.3473	6.9091		4.8542	7.3299	6.0462	2.5284	6.8666	4.8717
H21	3.4799	4.6979	2.1871	3.9693	5.9775	4.9758	1.0959	3.4623	7.1848	6.3901	2.7587	5.4329	6.2509	4.1435	2.1884	7.3562	2.5284	6.0462	7.3299	4.8542		4.3659	8.1399	6.8700	2.5153	8.4080
H22	3.4799	4.6979	3.9693	2.1871	4.9758	5.9775	3.4623	1.0959	6.3901	7.1848	5.4329	2.7587	4.1435	6.2509	2.1884	7.3562	6.0462	2.5284	4.8542	7.3299	4.3659		6.8700	8.1399	2.5153	8.4080
H23	4.6979	3.4799	5.9775	4.9758	2.1871	3.9693	7.1848	6.3901	1.0959	3.4623	6.2509	4.1435	2.7587	5.4329	7.3562	2.1884	7.3299	4.8542	2.5284	6.0462	8.1399	6.8700		4.3659	8.4080	2.5153
H24	4.6979	3.4799	4.9758	5.9775	3.9693	2.1871	6.3901	7.1848	3.4623	1.0959	4.1435	6.2509	5.4329	2.7587	7.3562	2.1884	4.8542	7.3299	6.0462	2.5284	6.8700	8.1399	4.3659		8.4080	2.5153
H25	3.9597	5.4096	3.4666	3.4666	6.2658	6.2658	2.1833	2.1833	7.6693	7.6693	4.7123	4.7123	5.9365	5.9365	1.0949	8.2745	4.8717	4.8717	6.8666	6.8666	2.5153	2.5153	8.4080	8.4080		9.3693
H26	5.4096	3.9597	6.2658	6.2658	3.4666	3.4666	7.6693	7.6693	2.1833	2.1833	5.9365	5.9365	4.7123	4.7123	8.2745	1.0949	6.8666	6.8666	4.8717	4.8717	8.4080	8.4080	2.5153	2.5153	9.3693

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.116	C1	C2	C6	120.116
C1	C3	C7	119.265	C1	C3	C11	118.691
C1	C4	C8	119.265	C1	C4	C12	118.691
C2	C1	C3	120.116	C2	C1	C4	120.116
C2	C5	C9	119.265	C2	C5	C13	118.691
C2	C6	C10	119.265	C2	C6	C14	118.691
C3	C1	C4	119.769	C3	C7	C15	120.574
C3	C7	H21	119.305	C3	C11	C14	121.194
C3	C11	H17	118.447	C4	C8	C15	120.574
C4	C8	H22	119.305	C4	C12	C13	121.194
C4	C12	H18	118.447	C5	C2	C6	119.769
C5	C9	C16	120.574	C5	C9	H23	119.305
C5	C13	C12	121.194	C5	C13	H19	118.447
C6	C10	C16	120.574	C6	C10	H24	119.305
C6	C14	C11	121.194	C6	C14	H20	118.447
C7	C3	C11	122.044	C7	C15	C8	120.553
C7	C15	H25	119.724	C8	C4	C12	122.044
C8	C15	H25	119.724	C9	C5	C13	122.044
C9	C16	C10	120.553	C9	C16	H26	119.724
C10	C6	C14	122.044	C10	C16	H26	119.724
C11	C14	H20	120.360	C12	C13	H19	120.360
C13	C12	H18	120.360	C14	C11	H17	120.360
C15	C7	H21	120.121	C15	C8	H22	120.121
C16	C9	H23	120.121	C16	C10	H24	120.121

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: MP2/LANL2DZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C16H10 (Pyrene)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)