CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-615.871186
Energy at 298.15K	-615.881413
HF Energy	-615.871186
Nuclear repulsion energy	966.541701

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3189	3078	0.00
2	A_g	3178	3067	0.00
3	A_g	3162	3051	0.00
4	A_g	1660	1602	0.00
5	A_g	1591	1536	0.00
6	A_g	1428	1378	0.00
7	A_g	1348	1301	0.00
8	A_g	1266	1222	0.00
9	A_g	1159	1119	0.00
10	A_g	1086	1048	0.00
11	A_g	802	774	0.00
12	A_g	593	573	0.00
13	A_g	405	391	0.00
14	A_u	959	925	0.00
15	A_u	894	863	0.00
16	A_u	689	665	0.00
17	A_u	397	383	0.00
18	A_u	150	145	0.00
19	B_1g	910	878	0.00
20	B_1g	822	794	0.00
21	B_1g	538	519	0.00
22	B_1g	248	240	0.00
23	B_1u	3189	3077	78.09
24	B_1u	3162	3051	0.17
25	B_1u	3158	3047	4.26
26	B_1u	1628	1571	11.72
27	B_1u	1480	1428	0.81
28	B_1u	1454	1403	10.93
29	B_1u	1264	1220	2.31
30	B_1u	1110	1071	5.01
31	B_1u	1004	969	0.81
32	B_1u	820	791	3.21
33	B_1u	697	672	0.09
34	B_1u	492	475	2.33
35	B_2g	969	935	0.00
36	B_2g	955	921	0.00
37	B_2g	864	833	0.00
38	B_2g	792	765	0.00
39	B_2g	583	563	0.00
40	B_2g	508	490	0.00
41	B_2g	261	252	0.00
42	B_2u	3178	3067	80.67
43	B_2u	3169	3059	25.83
44	B_2u	1639	1582	4.27
45	B_2u	1511	1458	3.24
46	B_2u	1455	1404	1.77
47	B_2u	1357	1310	5.22
48	B_2u	1231	1188	0.03
49	B_2u	1199	1157	13.43
50	B_2u	1168	1127	0.40
51	B_2u	972	938	0.10
52	B_2u	538	519	2.42
53	B_2u	349	337	1.21
54	B_3g	3170	3059	0.00
55	B_3g	3158	3047	0.00
56	B_3g	1616	1560	0.00
57	B_3g	1530	1477	0.00
58	B_3g	1432	1381	0.00
59	B_3g	1409	1360	0.00
60	B_3g	1256	1212	0.00
61	B_3g	1194	1152	0.00
62	B_3g	1118	1078	0.00
63	B_3g	736	710	0.00
64	B_3g	494	477	0.00
65	B_3g	453	437	0.00
66	B_3u	962	928	0.66
67	B_3u	865	835	83.17
68	B_3u	764	737	10.42
69	B_3u	731	706	25.29
70	B_3u	495	477	1.19
71	B_3u	215	207	6.45
72	B_3u	98	95	0.40

Unscaled Zero Point Vibrational Energy (zpe) 45162.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 43581.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.03378	0.01855	0.01198

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

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

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.712
C2	0.000	-0.712
C3	1.235	1.427
C4	-1.235	1.427
C5	-1.235	-1.427
C6	1.235	-1.427
C7	1.209	2.830
C8	-1.209	2.830
C9	-1.209	-2.830
C10	1.209	-2.830
C11	2.460	0.680
C12	-2.460	0.680
C13	-2.460	-0.680
C14	2.460	-0.680
C15	0.000	3.520
C16	0.000	-3.520
H17	3.397	1.231
H18	-3.397	1.231
H19	-3.397	-1.231
H20	3.397	-1.231
H21	2.149	3.376
H22	-2.149	3.376
H23	-2.149	-3.376
H24	2.149	-3.376
H25	0.000	4.606
H26	0.000	-4.606

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		1.4240	1.4268	1.4268	2.4698	2.4698	2.4387	2.4387	3.7425	3.7425	2.4604	2.4604	2.8270	2.8270	2.8080	4.2320	3.4365	3.4365	3.9135	3.9135	3.4222	3.4222	4.6179	4.6179	3.8936	5.3176
C2	1.4240		2.4698	2.4698	1.4268	1.4268	3.7425	3.7425	2.4387	2.4387	2.8270	2.8270	2.4604	2.4604	4.2320	2.8080	3.9135	3.9135	3.4365	3.4365	4.6179	4.6179	3.4222	3.4222	5.3176	3.8936
C3	1.4268	2.4698		2.4694	3.7741	2.8541	1.4030	2.8179	4.9086	4.2569	1.4351	3.7696	4.2537	2.4379	2.4300	5.0988	2.1713	4.6360	5.3403	3.4265	2.1522	3.9043	5.8747	4.8888	3.4099	6.1577
C4	1.4268	2.4698	2.4694		2.8541	3.7741	2.8179	1.4030	4.2569	4.9086	3.7696	1.4351	2.4379	4.2537	2.4300	5.0988	4.6360	2.1713	3.4265	5.3403	3.9043	2.1522	4.8888	5.8747	3.4099	6.1577
C5	2.4698	1.4268	3.7741	2.8541		2.4694	4.9086	4.2569	1.4030	2.8179	4.2537	2.4379	1.4351	3.7696	5.0988	2.4300	5.3403	3.4265	2.1713	4.6360	5.8747	4.8888	2.1522	3.9043	6.1577	3.4099
C6	2.4698	1.4268	2.8541	3.7741	2.4694		4.2569	4.9086	2.8179	1.4030	2.4379	4.2537	3.7696	1.4351	5.0988	2.4300	3.4265	5.3403	4.6360	2.1713	4.8888	5.8747	3.9043	2.1522	6.1577	3.4099
C7	2.4387	3.7425	1.4030	2.8179	4.9086	4.2569		2.4185	6.1547	5.6596	2.4869	4.2526	5.0781	3.7265	1.3924	6.4639	2.7099	4.8760	6.1407	4.6125	1.0864	3.4020	7.0556	6.2760	2.1484	7.5331
C8	2.4387	3.7425	2.8179	1.4030	4.2569	4.9086	2.4185		5.6596	6.1547	4.2526	2.4869	3.7265	5.0781	1.3924	6.4639	4.8760	2.7099	4.6125	6.1407	3.4020	1.0864	6.2760	7.0556	2.1484	7.5331
C9	3.7425	2.4387	4.9086	4.2569	1.4030	2.8179	6.1547	5.6596		2.4185	5.0781	3.7265	2.4869	4.2526	6.4639	1.3924	6.1407	4.6125	2.7099	4.8760	7.0556	6.2760	1.0864	3.4020	7.5331	2.1484
C10	3.7425	2.4387	4.2569	4.9086	2.8179	1.4030	5.6596	6.1547	2.4185		3.7265	5.0781	4.2526	2.4869	6.4639	1.3924	4.6125	6.1407	4.8760	2.7099	6.2760	7.0556	3.4020	1.0864	7.5331	2.1484
C11	2.4604	2.8270	1.4351	3.7696	4.2537	2.4379	2.4869	4.2526	5.0781	3.7265		4.9205	5.1052	1.3609	3.7571	4.8679	1.0866	5.8832	6.1613	2.1286	2.7130	5.3391	6.1395	4.0679	4.6324	5.8305
C12	2.4604	2.8270	3.7696	1.4351	2.4379	4.2537	4.2526	2.4869	3.7265	5.0781	4.9205		1.3609	5.1052	3.7571	4.8679	5.8832	1.0866	2.1286	6.1613	5.3391	2.7130	4.0679	6.1395	4.6324	5.8305
C13	2.8270	2.4604	4.2537	2.4379	1.4351	3.7696	5.0781	3.7265	2.4869	4.2526	5.1052	1.3609		4.9205	4.8679	3.7571	6.1613	2.1286	1.0866	5.8832	6.1395	4.0679	2.7130	5.3391	5.8305	4.6324
C14	2.8270	2.4604	2.4379	4.2537	3.7696	1.4351	3.7265	5.0781	4.2526	2.4869	1.3609	5.1052	4.9205		4.8679	3.7571	2.1286	6.1613	5.8832	1.0866	4.0679	6.1395	5.3391	2.7130	5.8305	4.6324
C15	2.8080	4.2320	2.4300	2.4300	5.0988	5.0988	1.3924	1.3924	6.4639	6.4639	3.7571	3.7571	4.8679	4.8679		7.0400	4.0964	4.0964	5.8405	5.8405	2.1536	2.1536	7.2225	7.2225	1.0856	8.1256
C16	4.2320	2.8080	5.0988	5.0988	2.4300	2.4300	6.4639	6.4639	1.3924	1.3924	4.8679	4.8679	3.7571	3.7571	7.0400		5.8405	5.8405	4.0964	4.0964	7.2225	7.2225	2.1536	2.1536	8.1256	1.0856
H17	3.4365	3.9135	2.1713	4.6360	5.3403	3.4265	2.7099	4.8760	6.1407	4.6125	1.0866	5.8832	6.1613	2.1286	4.0964	5.8405		6.7943	7.2265	2.4617	2.4816	5.9461	7.2094	4.7725	4.7885	6.7531
H18	3.4365	3.9135	4.6360	2.1713	3.4265	5.3403	4.8760	2.7099	4.6125	6.1407	5.8832	1.0866	2.1286	6.1613	4.0964	5.8405	6.7943		2.4617	7.2265	5.9461	2.4816	4.7725	7.2094	4.7885	6.7531
H19	3.9135	3.4365	5.3403	3.4265	2.1713	4.6360	6.1407	4.6125	2.7099	4.8760	6.1613	2.1286	1.0866	5.8832	5.8405	4.0964	7.2265	2.4617		6.7943	7.2094	4.7725	2.4816	5.9461	6.7531	4.7885
H20	3.9135	3.4365	3.4265	5.3403	4.6360	2.1713	4.6125	6.1407	4.8760	2.7099	2.1286	6.1613	5.8832	1.0866	5.8405	4.0964	2.4617	7.2265	6.7943		4.7725	7.2094	5.9461	2.4816	6.7531	4.7885
H21	3.4222	4.6179	2.1522	3.9043	5.8747	4.8888	1.0864	3.4020	7.0556	6.2760	2.7130	5.3391	6.1395	4.0679	2.1536	7.2225	2.4816	5.9461	7.2094	4.7725		4.2974	8.0027	6.7510	2.4759	8.2653
H22	3.4222	4.6179	3.9043	2.1522	4.8888	5.8747	3.4020	1.0864	6.2760	7.0556	5.3391	2.7130	4.0679	6.1395	2.1536	7.2225	5.9461	2.4816	4.7725	7.2094	4.2974		6.7510	8.0027	2.4759	8.2653
H23	4.6179	3.4222	5.8747	4.8888	2.1522	3.9043	7.0556	6.2760	1.0864	3.4020	6.1395	4.0679	2.7130	5.3391	7.2225	2.1536	7.2094	4.7725	2.4816	5.9461	8.0027	6.7510		4.2974	8.2653	2.4759
H24	4.6179	3.4222	4.8888	5.8747	3.9043	2.1522	6.2760	7.0556	3.4020	1.0864	4.0679	6.1395	5.3391	2.7130	7.2225	2.1536	4.7725	7.2094	5.9461	2.4816	6.7510	8.0027	4.2974		8.2653	2.4759
H25	3.8936	5.3176	3.4099	3.4099	6.1577	6.1577	2.1484	2.1484	7.5331	7.5331	4.6324	4.6324	5.8305	5.8305	1.0856	8.1256	4.7885	4.7885	6.7531	6.7531	2.4759	2.4759	8.2653	8.2653		9.2112
H26	5.3176	3.8936	6.1577	6.1577	3.4099	3.4099	7.5331	7.5331	2.1484	2.1484	5.8305	5.8305	4.6324	4.6324	8.1256	1.0856	6.7531	6.7531	4.7885	4.7885	8.2653	8.2653	2.4759	2.4759	9.2112

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.077	C1	C2	C6	120.077
C1	C3	C7	119.038	C1	C3	C11	118.572
C1	C4	C8	119.038	C1	C4	C12	118.572
C2	C1	C3	120.077	C2	C1	C4	120.077
C2	C5	C9	119.038	C2	C5	C13	118.572
C2	C6	C10	119.038	C2	C6	C14	118.572
C3	C1	C4	119.846	C3	C7	C15	120.754
C3	C7	H21	119.114	C3	C11	C14	121.351
C3	C11	H17	118.217	C4	C8	C15	120.754
C4	C8	H22	119.114	C4	C12	C13	121.351
C4	C12	H18	118.217	C5	C2	C6	119.846
C5	C9	C16	120.754	C5	C9	H23	119.114
C5	C13	C12	121.351	C5	C13	H19	118.217
C6	C10	C16	120.754	C6	C10	H24	119.114
C6	C14	C11	121.351	C6	C14	H20	118.217
C7	C3	C11	122.389	C7	C15	C8	120.569
C7	C15	H25	119.716	C8	C4	C12	122.389
C8	C15	H25	119.716	C9	C5	C13	122.389
C9	C16	C10	120.569	C9	C16	H26	119.716
C10	C6	C14	122.389	C10	C16	H26	119.716
C11	C14	H20	120.433	C12	C13	H19	120.433
C13	C12	H18	120.433	C14	C11	H17	120.433
C15	C7	H21	120.132	C15	C8	H22	120.132
C16	C9	H23	120.132	C16	C10	H24	120.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

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

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: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)