CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-612.169880
Energy at 298.15K	-612.180547
HF Energy	-612.169880
Nuclear repulsion energy	967.634448

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3251	3081	0.00
2	A_g	3238	3069	0.00
3	A_g	3222	3054	0.00
4	A_g	1710	1621	0.00
5	A_g	1632	1547	0.00
6	A_g	1452	1377	0.00
7	A_g	1385	1313	0.00
8	A_g	1292	1225	0.00
9	A_g	1217	1153	0.00
10	A_g	1119	1061	0.00
11	A_g	844	800	0.00
12	A_g	603	571	0.00
13	A_g	427	405	0.00
14	A_u	1040	986	0.00
15	A_u	954	904	0.00
16	A_u	716	679	0.00
17	A_u	410	389	0.00
18	A_u	155	147	0.00
19	B_1g	966	916	0.00
20	B_1g	840	796	0.00
21	B_1g	542	514	0.00
22	B_1g	255	242	0.00
23	B_1u	3250	3081	34.31
24	B_1u	3222	3054	0.14
25	B_1u	3217	3049	0.20
26	B_1u	1662	1576	17.75
27	B_1u	1512	1433	5.06
28	B_1u	1494	1416	10.37
29	B_1u	1312	1243	6.02
30	B_1u	1149	1089	6.71
31	B_1u	1051	996	0.48
32	B_1u	859	814	5.21
33	B_1u	728	690	0.20
34	B_1u	525	498	2.12
35	B_2g	1050	995	0.00
36	B_2g	1030	977	0.00
37	B_2g	880	834	0.00
38	B_2g	809	766	0.00
39	B_2g	614	582	0.00
40	B_2g	526	499	0.00
41	B_2g	264	251	0.00
42	B_2u	3238	3069	35.51
43	B_2u	3229	3060	10.43
44	B_2u	1684	1596	6.55
45	B_2u	1557	1476	5.33
46	B_2u	1499	1421	3.62
47	B_2u	1348	1277	10.07
48	B_2u	1263	1197	10.57
49	B_2u	1249	1184	1.60
50	B_2u	1200	1138	1.12
51	B_2u	992	940	0.10
52	B_2u	577	547	2.71
53	B_2u	371	352	1.44
54	B_3g	3229	3061	0.00
55	B_3g	3217	3049	0.00
56	B_3g	1650	1564	0.00
57	B_3g	1564	1482	0.00
58	B_3g	1484	1407	0.00
59	B_3g	1395	1322	0.00
60	B_3g	1316	1247	0.00
61	B_3g	1247	1181	0.00
62	B_3g	1151	1091	0.00
63	B_3g	776	735	0.00
64	B_3g	528	501	0.00
65	B_3g	478	453	0.00
66	B_3u	1041	987	4.28
67	B_3u	890	844	155.60
68	B_3u	778	738	16.53
69	B_3u	750	711	54.96
70	B_3u	510	483	3.44
71	B_3u	215	204	13.82
72	B_3u	98	93	1.00

Unscaled Zero Point Vibrational Energy (zpe) 46473.3 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 44047.4 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 wB97X-D/3-21G*

A	B	C
0.03379	0.01862	0.01200

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

Geometric Data calculated at wB97X-D/3-21G*

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	2.461	0.677
C12	-2.461	0.677
C13	-2.461	-0.677
C14	2.461	-0.677
C15	0.000	3.512
C16	0.000	-3.512
H17	3.397	1.224
H18	-3.397	1.224
H19	-3.397	-1.224
H20	3.397	-1.224
H21	2.144	3.369
H22	-2.144	3.369
H23	-2.144	-3.369
H24	2.144	-3.369
H25	0.000	4.595
H26	0.000	-4.595

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		1.4251	1.4225	1.4225	2.4666	2.4666	2.4319	2.4319	3.7366	3.7366	2.4614	2.4614	2.8263	2.8263	2.7990	4.2242	3.4351	3.4351	3.9101	3.9101	3.4136	3.4136	4.6102	4.6102	3.8820	5.3071
C2	1.4251		2.4666	2.4666	1.4225	1.4225	3.7366	3.7366	2.4319	2.4319	2.8263	2.8263	2.4614	2.4614	4.2242	2.7990	3.9101	3.9101	3.4351	3.4351	4.6102	4.6102	3.4136	3.4136	5.3071	3.8820
C3	1.4225	2.4666		2.4629	3.7663	2.8493	1.3991	2.8115	4.8985	4.2483	1.4392	3.7676	4.2488	2.4349	2.4232	5.0876	2.1746	4.6326	5.3327	3.4212	2.1477	3.8954	5.8627	4.8796	3.4007	6.1439
C4	1.4225	2.4666	2.4629		2.8493	3.7663	2.8115	1.3991	4.2483	4.8985	3.7676	1.4392	2.4349	4.2488	2.4232	5.0876	4.6326	2.1746	3.4212	5.3327	3.8954	2.1477	4.8796	5.8627	3.4007	6.1439
C5	2.4666	1.4225	3.7663	2.8493		2.4629	4.8985	4.2483	1.3991	2.8115	4.2488	2.4349	1.4392	3.7676	5.0876	2.4232	5.3327	3.4212	2.1746	4.6326	5.8627	4.8796	2.1477	3.8954	6.1439	3.4007
C6	2.4666	1.4225	2.8493	3.7663	2.4629		4.2483	4.8985	2.8115	1.3991	2.4349	4.2488	3.7676	1.4392	5.0876	2.4232	3.4212	5.3327	4.6326	2.1746	4.8796	5.8627	3.8954	2.1477	6.1439	3.4007
C7	2.4319	3.7366	1.3991	2.8115	4.8985	4.2483		2.4145	6.1417	5.6472	2.4861	4.2504	5.0706	3.7183	1.3895	6.4492	2.7116	4.8740	6.1304	4.6020	1.0839	3.3954	7.0411	6.2629	2.1433	7.5157
C8	2.4319	3.7366	2.8115	1.3991	4.2483	4.8985	2.4145		5.6472	6.1417	4.2504	2.4861	3.7183	5.0706	1.3895	6.4492	4.8740	2.7116	4.6020	6.1304	3.3954	1.0839	6.2629	7.0411	2.1433	7.5157
C9	3.7366	2.4319	4.8985	4.2483	1.3991	2.8115	6.1417	5.6472		2.4145	5.0706	3.7183	2.4861	4.2504	6.4492	1.3895	6.1304	4.6020	2.7116	4.8740	7.0411	6.2629	1.0839	3.3954	7.5157	2.1433
C10	3.7366	2.4319	4.2483	4.8985	2.8115	1.3991	5.6472	6.1417	2.4145		3.7183	5.0706	4.2504	2.4861	6.4492	1.3895	4.6020	6.1304	4.8740	2.7116	6.2629	7.0411	3.3954	1.0839	7.5157	2.1433
C11	2.4614	2.8263	1.4392	3.7676	4.2488	2.4349	2.4861	4.2504	5.0706	3.7183		4.9223	5.1051	1.3539	3.7540	4.8581	1.0839	5.8835	6.1587	2.1188	2.7105	5.3343	6.1299	4.0581	4.6266	5.8177
C12	2.4614	2.8263	3.7676	1.4392	2.4349	4.2488	4.2504	2.4861	3.7183	5.0706	4.9223		1.3539	5.1051	3.7540	4.8581	5.8835	1.0839	2.1188	6.1587	5.3343	2.7105	4.0581	6.1299	4.6266	5.8177
C13	2.8263	2.4614	4.2488	2.4349	1.4392	3.7676	5.0706	3.7183	2.4861	4.2504	5.1051	1.3539		4.9223	4.8581	3.7540	6.1587	2.1188	1.0839	5.8835	6.1299	4.0581	2.7105	5.3343	5.8177	4.6266
C14	2.8263	2.4614	2.4349	4.2488	3.7676	1.4392	3.7183	5.0706	4.2504	2.4861	1.3539	5.1051	4.9223		4.8581	3.7540	2.1188	6.1587	5.8835	1.0839	4.0581	6.1299	5.3343	2.7105	5.8177	4.6266
C15	2.7990	4.2242	2.4232	2.4232	5.0876	5.0876	1.3895	1.3895	6.4492	6.4492	3.7540	3.7540	4.8581	4.8581		7.0232	4.0952	4.0952	5.8280	5.8280	2.1488	2.1488	7.2067	7.2067	1.0829	8.1061
C16	4.2242	2.7990	5.0876	5.0876	2.4232	2.4232	6.4492	6.4492	1.3895	1.3895	4.8581	4.8581	3.7540	3.7540	7.0232		5.8280	5.8280	4.0952	4.0952	7.2067	7.2067	2.1488	2.1488	8.1061	1.0829
H17	3.4351	3.9101	2.1746	4.6326	5.3327	3.4212	2.7116	4.8740	6.1304	4.6020	1.0839	5.8835	6.1587	2.1188	4.0952	5.8280		6.7936	7.2213	2.4483	2.4837	5.9415	7.1970	4.7607	4.7852	6.7376
H18	3.4351	3.9101	4.6326	2.1746	3.4212	5.3327	4.8740	2.7116	4.6020	6.1304	5.8835	1.0839	2.1188	6.1587	4.0952	5.8280	6.7936		2.4483	7.2213	5.9415	2.4837	4.7607	7.1970	4.7852	6.7376
H19	3.9101	3.4351	5.3327	3.4212	2.1746	4.6326	6.1304	4.6020	2.7116	4.8740	6.1587	2.1188	1.0839	5.8835	5.8280	4.0952	7.2213	2.4483		6.7936	7.1970	4.7607	2.4837	5.9415	6.7376	4.7852
H20	3.9101	3.4351	3.4212	5.3327	4.6326	2.1746	4.6020	6.1304	4.8740	2.7116	2.1188	6.1587	5.8835	1.0839	5.8280	4.0952	2.4483	7.2213	6.7936		4.7607	7.1970	5.9415	2.4837	6.7376	4.7852
H21	3.4136	4.6102	2.1477	3.8954	5.8627	4.8796	1.0839	3.3954	7.0411	6.2629	2.7105	5.3343	6.1299	4.0581	2.1488	7.2067	2.4837	5.9415	7.1970	4.7607		4.2882	7.9864	6.7376	2.4697	8.2469
H22	3.4136	4.6102	3.8954	2.1477	4.8796	5.8627	3.3954	1.0839	6.2629	7.0411	5.3343	2.7105	4.0581	6.1299	2.1488	7.2067	5.9415	2.4837	4.7607	7.1970	4.2882		6.7376	7.9864	2.4697	8.2469
H23	4.6102	3.4136	5.8627	4.8796	2.1477	3.8954	7.0411	6.2629	1.0839	3.3954	6.1299	4.0581	2.7105	5.3343	7.2067	2.1488	7.1970	4.7607	2.4837	5.9415	7.9864	6.7376		4.2882	8.2469	2.4697
H24	4.6102	3.4136	4.8796	5.8627	3.8954	2.1477	6.2629	7.0411	3.3954	1.0839	4.0581	6.1299	5.3343	2.7105	7.2067	2.1488	4.7607	7.1970	5.9415	2.4837	6.7376	7.9864	4.2882		8.2469	2.4697
H25	3.8820	5.3071	3.4007	3.4007	6.1439	6.1439	2.1433	2.1433	7.5157	7.5157	4.6266	4.6266	5.8177	5.8177	1.0829	8.1061	4.7852	4.7852	6.7376	6.7376	2.4697	2.4697	8.2469	8.2469		9.1891
H26	5.3071	3.8820	6.1439	6.1439	3.4007	3.4007	7.5157	7.5157	2.1433	2.1433	5.8177	5.8177	4.6266	4.6266	8.1061	1.0829	6.7376	6.7376	4.7852	4.7852	8.2469	8.2469	2.4697	2.4697	9.1891

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.039	C1	C2	C6	120.039
C1	C3	C7	119.047	C1	C3	C11	118.658
C1	C4	C8	119.047	C1	C4	C12	118.658
C2	C1	C3	120.039	C2	C1	C4	120.039
C2	C5	C9	119.047	C2	C5	C13	118.658
C2	C6	C10	119.047	C2	C6	C14	118.658
C3	C1	C4	119.921	C3	C7	C15	120.671
C3	C7	H21	119.204	C3	C11	C14	121.303
C3	C11	H17	118.377	C4	C8	C15	120.671
C4	C8	H22	119.204	C4	C12	C13	121.303
C4	C12	H18	118.377	C5	C2	C6	119.921
C5	C9	C16	120.671	C5	C9	H23	119.204
C5	C13	C12	121.303	C5	C13	H19	118.377
C6	C10	C16	120.671	C6	C10	H24	119.204
C6	C14	C11	121.303	C6	C14	H20	118.377
C7	C3	C11	122.295	C7	C15	C8	120.643
C7	C15	H25	119.678	C8	C4	C12	122.295
C8	C15	H25	119.678	C9	C5	C13	122.295
C9	C16	C10	120.643	C9	C16	H26	119.678
C10	C6	C14	122.295	C10	C16	H26	119.678
C11	C14	H20	120.321	C12	C13	H19	120.321
C13	C12	H18	120.321	C14	C11	H17	120.321
C15	C7	H21	120.125	C15	C8	H22	120.125
C16	C9	H23	120.125	C16	C10	H24	120.125

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.010
2	C	-0.010
3	C	-0.018
4	C	-0.018
5	C	-0.018
6	C	-0.018
7	C	-0.218
8	C	-0.218
9	C	-0.218
10	C	-0.218
11	C	-0.201
12	C	-0.201
13	C	-0.201
14	C	-0.201
15	C	-0.211
16	C	-0.211
17	H	0.219
18	H	0.219
19	H	0.219
20	H	0.219
21	H	0.218
22	H	0.218
23	H	0.218
24	H	0.218
25	H	0.222
26	H	0.222

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	-100.930	0.000	0.000
y	0.000	-76.626	0.000
z	0.000	0.000	-76.236

Traceless
	x	y	z
x	-24.499	0.000	0.000
y	0.000	11.957	0.000
z	0.000	0.000	12.542

Polar
3z²-r²	25.084
x²-y²	-24.304
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	5.303	0.000	0.000
y	0.000	26.218	0.000
z	0.000	0.000	37.028

<r²> (average value of r²) Å²

<r²>	833.561
(<r²>)^1/2	28.871

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)