CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-614.634362
Energy at 298.15K	-614.623249
HF Energy	-611.756336
Nuclear repulsion energy	970.666230

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3370	3370	0.00
2	A_g	3362	3362	0.00
3	A_g	3339	3339	0.00
4	A_g	1850	1850	0.00
5	A_g	1749	1749	0.00
6	A_g	1548	1548	0.00
7	A_g	1446	1446	0.00
8	A_g	1343	1343	0.00
9	A_g	1262	1262	0.00
10	A_g	1171	1171	0.00
11	A_g	868	868	0.00
12	A_g	630	630	0.00
13	A_g	437	437	0.00
14	A_u	1094	1094	0.00
15	A_u	1006	1006	0.00
16	A_u	749	749	0.00
17	A_u	436	436	0.00
18	A_u	166	166	0.00
19	B_1g	1018	1018	0.00
20	B_1g	897	897	0.00
21	B_1g	584	584	0.00
22	B_1g	274	274	0.00
23	B_1u	3369	3369	94.05
24	B_1u	3341	3341	0.12
25	B_1u	3337	3337	2.82
26	B_1u	1793	1793	22.57
27	B_1u	1600	1600	4.08
28	B_1u	1585	1585	11.00
29	B_1u	1359	1359	2.28
30	B_1u	1198	1198	4.14
31	B_1u	1089	1089	1.70
32	B_1u	892	892	8.08
33	B_1u	748	748	1.68
34	B_1u	539	539	2.53
35	B_2g	1100	1100	0.00
36	B_2g	1082	1082	0.00
37	B_2g	925	925	0.00
38	B_2g	867	867	0.00
39	B_2g	634	634	0.00
40	B_2g	562	562	0.00
41	B_2g	285	285	0.00
42	B_2u	3363	3363	91.72
43	B_2u	3349	3349	24.69
44	B_2u	1812	1812	3.45
45	B_2u	1676	1676	2.75
46	B_2u	1590	1590	7.81
47	B_2u	1368	1368	3.01
48	B_2u	1318	1318	7.15
49	B_2u	1295	1295	5.07
50	B_2u	1145	1145	0.53
51	B_2u	1022	1022	0.19
52	B_2u	584	584	3.67
53	B_2u	381	381	1.31
54	B_3g	3350	3350	0.00
55	B_3g	3338	3338	0.00
56	B_3g	1794	1794	0.00
57	B_3g	1665	1665	0.00
58	B_3g	1549	1549	0.00
59	B_3g	1430	1430	0.00
60	B_3g	1355	1355	0.00
61	B_3g	1281	1281	0.00
62	B_3g	1194	1194	0.00
63	B_3g	797	797	0.00
64	B_3g	539	539	0.00
65	B_3g	491	491	0.00
66	B_3u	1087	1087	2.37
67	B_3u	946	946	120.23
68	B_3u	840	840	14.98
69	B_3u	788	788	30.72
70	B_3u	541	541	1.95
71	B_3u	234	234	8.56
72	B_3u	106	106	0.40

Unscaled Zero Point Vibrational Energy (zpe) 48563.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 48563.4 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 CBS-Q

A	B	C
0.03352	0.01843	0.01189

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

Geometric Data calculated at CBS-Q

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.717
C2	0.000	-0.717
C3	1.223	1.424
C4	-1.223	1.424
C5	-1.223	-1.424
C6	1.223	-1.424
C7	1.203	2.817
C8	-1.203	2.817
C9	-1.203	-2.817
C10	1.203	-2.817
C11	2.459	0.671
C12	-2.459	0.671
C13	-2.459	-0.671
C14	2.459	-0.671
C15	0.000	3.505
C16	0.000	-3.505
H17	3.389	1.217
H18	-3.389	1.217
H19	-3.389	-1.217
H20	3.389	-1.217
H21	2.135	3.360
H22	-2.135	3.360
H23	-2.135	-3.360
H24	2.135	-3.360
H25	0.000	4.583
H26	0.000	-4.583

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		1.4339	1.4126	1.4126	2.4655	2.4655	2.4198	2.4198	3.7327	3.7327	2.4597	2.4597	2.8237	2.8237	2.7876	4.2215	3.4260	3.4260	3.9022	3.9022	3.3977	3.3977	4.6023	4.6023	3.8658	5.2997
C2	1.4339		2.4655	2.4655	1.4126	1.4126	3.7327	3.7327	2.4198	2.4198	2.8237	2.8237	2.4597	2.4597	4.2215	2.7876	3.9022	3.9022	3.4260	3.4260	4.6023	4.6023	3.3977	3.3977	5.2997	3.8658
C3	1.4126	2.4655		2.4461	3.7540	2.8476	1.3929	2.7975	4.8853	4.2404	1.4477	3.7586	4.2363	2.4319	2.4136	5.0778	2.1762	4.6171	5.3149	3.4156	2.1404	3.8762	5.8449	4.8702	3.3875	6.1298
C4	1.4126	2.4655	2.4461		2.8476	3.7540	2.7975	1.3929	4.2404	4.8853	3.7586	1.4477	2.4319	4.2363	2.4136	5.0778	4.6171	2.1762	3.4156	5.3149	3.8762	2.1404	4.8702	5.8449	3.3875	6.1298
C5	2.4655	1.4126	3.7540	2.8476		2.4461	4.8853	4.2404	1.3929	2.7975	4.2363	2.4319	1.4477	3.7586	5.0778	2.4136	5.3149	3.4156	2.1762	4.6171	5.8449	4.8702	2.1404	3.8762	6.1298	3.3875
C6	2.4655	1.4126	2.8476	3.7540	2.4461		4.2404	4.8853	2.7975	1.3929	2.4319	4.2363	3.7586	1.4477	5.0778	2.4136	3.4156	5.3149	4.6171	2.1762	4.8702	5.8449	3.8762	2.1404	6.1298	3.3875
C7	2.4198	3.7327	1.3929	2.7975	4.8853	4.2404		2.4061	6.1254	5.6331	2.4867	4.2448	5.0569	3.7064	1.3859	6.4345	2.7090	4.8630	6.1122	4.5879	1.0787	3.3817	7.0210	6.2468	2.1370	7.4965
C8	2.4198	3.7327	2.7975	1.3929	4.2404	4.8853	2.4061		5.6331	6.1254	4.2448	2.4867	3.7064	5.0569	1.3859	6.4345	4.8630	2.7090	4.5879	6.1122	3.3817	1.0787	6.2468	7.0210	2.1370	7.4965
C9	3.7327	2.4198	4.8853	4.2404	1.3929	2.7975	6.1254	5.6331		2.4061	5.0569	3.7064	2.4867	4.2448	6.4345	1.3859	6.1122	4.5879	2.7090	4.8630	7.0210	6.2468	1.0787	3.3817	7.4965	2.1370
C10	3.7327	2.4198	4.2404	4.8853	2.7975	1.3929	5.6331	6.1254	2.4061		3.7064	5.0569	4.2448	2.4867	6.4345	1.3859	4.5879	6.1122	4.8630	2.7090	6.2468	7.0210	3.3817	1.0787	7.4965	2.1370
C11	2.4597	2.8237	1.4477	3.7586	4.2363	2.4319	2.4867	4.2448	5.0569	3.7064		4.9186	5.0981	1.3410	3.7523	4.8455	1.0787	5.8741	6.1457	2.1041	2.7094	5.3235	6.1117	4.0439	4.6210	5.8004
C12	2.4597	2.8237	3.7586	1.4477	2.4319	4.2363	4.2448	2.4867	3.7064	5.0569	4.9186		1.3410	5.0981	3.7523	4.8455	5.8741	1.0787	2.1041	6.1457	5.3235	2.7094	4.0439	6.1117	4.6210	5.8004
C13	2.8237	2.4597	4.2363	2.4319	1.4477	3.7586	5.0569	3.7064	2.4867	4.2448	5.0981	1.3410		4.9186	4.8455	3.7523	6.1457	2.1041	1.0787	5.8741	6.1117	4.0439	2.7094	5.3235	5.8004	4.6210
C14	2.8237	2.4597	2.4319	4.2363	3.7586	1.4477	3.7064	5.0569	4.2448	2.4867	1.3410	5.0981	4.9186		4.8455	3.7523	2.1041	6.1457	5.8741	1.0787	4.0439	6.1117	5.3235	2.7094	5.8004	4.6210
C15	2.7876	4.2215	2.4136	2.4136	5.0778	5.0778	1.3859	1.3859	6.4345	6.4345	3.7523	3.7523	4.8455	4.8455		7.0091	4.0891	4.0891	5.8120	5.8120	2.1395	2.1395	7.1891	7.1891	1.0782	8.0873
C16	4.2215	2.7876	5.0778	5.0778	2.4136	2.4136	6.4345	6.4345	1.3859	1.3859	4.8455	4.8455	3.7523	3.7523	7.0091		5.8120	5.8120	4.0891	4.0891	7.1891	7.1891	2.1395	2.1395	8.0873	1.0782
H17	3.4260	3.9022	2.1762	4.6171	5.3149	3.4156	2.7090	4.8630	6.1122	4.5879	1.0787	5.8741	6.1457	2.1041	4.0891	5.8120		6.7787	7.2024	2.4338	2.4837	5.9253	7.1740	4.7461	4.7767	6.7174
H18	3.4260	3.9022	4.6171	2.1762	3.4156	5.3149	4.8630	2.7090	4.5879	6.1122	5.8741	1.0787	2.1041	6.1457	4.0891	5.8120	6.7787		2.4338	7.2024	5.9253	2.4837	4.7461	7.1740	4.7767	6.7174
H19	3.9022	3.4260	5.3149	3.4156	2.1762	4.6171	6.1122	4.5879	2.7090	4.8630	6.1457	2.1041	1.0787	5.8741	5.8120	4.0891	7.2024	2.4338		6.7787	7.1740	4.7461	2.4837	5.9253	6.7174	4.7767
H20	3.9022	3.4260	3.4156	5.3149	4.6171	2.1762	4.5879	6.1122	4.8630	2.7090	2.1041	6.1457	5.8741	1.0787	5.8120	4.0891	2.4338	7.2024	6.7787		4.7461	7.1740	5.9253	2.4837	6.7174	4.7767
H21	3.3977	4.6023	2.1404	3.8762	5.8449	4.8702	1.0787	3.3817	7.0210	6.2468	2.7094	5.3235	6.1117	4.0439	2.1395	7.1891	2.4837	5.9253	7.1740	4.7461		4.2693	7.9621	6.7208	2.4599	8.2250
H22	3.3977	4.6023	3.8762	2.1404	4.8702	5.8449	3.3817	1.0787	6.2468	7.0210	5.3235	2.7094	4.0439	6.1117	2.1395	7.1891	5.9253	2.4837	4.7461	7.1740	4.2693		6.7208	7.9621	2.4599	8.2250
H23	4.6023	3.3977	5.8449	4.8702	2.1404	3.8762	7.0210	6.2468	1.0787	3.3817	6.1117	4.0439	2.7094	5.3235	7.1891	2.1395	7.1740	4.7461	2.4837	5.9253	7.9621	6.7208		4.2693	8.2250	2.4599
H24	4.6023	3.3977	4.8702	5.8449	3.8762	2.1404	6.2468	7.0210	3.3817	1.0787	4.0439	6.1117	5.3235	2.7094	7.1891	2.1395	4.7461	7.1740	5.9253	2.4837	6.7208	7.9621	4.2693		8.2250	2.4599
H25	3.8658	5.2997	3.3875	3.3875	6.1298	6.1298	2.1370	2.1370	7.4965	7.4965	4.6210	4.6210	5.8004	5.8004	1.0782	8.0873	4.7767	4.7767	6.7174	6.7174	2.4599	2.4599	8.2250	8.2250		9.1655
H26	5.2997	3.8658	6.1298	6.1298	3.3875	3.3875	7.4965	7.4965	2.1370	2.1370	5.8004	5.8004	4.6210	4.6210	8.0873	1.0782	6.7174	6.7174	4.7767	4.7767	8.2250	8.2250	2.4599	2.4599	9.1655

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.025	C1	C2	C6	120.025
C1	C3	C7	119.202	C1	C3	C11	118.619
C1	C4	C8	119.202	C1	C4	C12	118.619
C2	C1	C3	120.025	C2	C1	C4	120.025
C2	C5	C9	119.202	C2	C5	C13	118.619
C2	C6	C10	119.202	C2	C6	C14	118.619
C3	C1	C4	119.950	C3	C7	C15	120.588
C3	C7	H21	119.452	C3	C11	C14	121.356
C3	C11	H17	118.211	C4	C8	C15	120.588
C4	C8	H22	119.452	C4	C12	C13	121.356
C4	C12	H18	118.211	C5	C2	C6	119.950
C5	C9	C16	120.588	C5	C9	H23	119.452
C5	C13	C12	121.356	C5	C13	H19	118.211
C6	C10	C16	120.588	C6	C10	H24	119.452
C6	C14	C11	121.356	C6	C14	H20	118.211
C7	C3	C11	122.179	C7	C15	C8	120.471
C7	C15	H25	119.765	C8	C4	C12	122.179
C8	C15	H25	119.765	C9	C5	C13	122.179
C9	C16	C10	120.471	C9	C16	H26	119.765
C10	C6	C14	122.179	C10	C16	H26	119.765
C11	C14	H20	120.433	C12	C13	H19	120.433
C13	C12	H18	120.433	C14	C11	H17	120.433
C15	C7	H21	119.960	C15	C8	H22	119.960
C16	C9	H23	119.960	C16	C10	H24	119.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)