CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-615.749067
Energy at 298.15K
HF Energy	-615.749067
Nuclear repulsion energy	971.663473

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/aug-cc-pVTZ

A	B	C
0.03410	0.01877	0.01210

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.000	0.709
C2	0.000	-0.709
C3	1.225	1.418
C4	-1.225	1.418
C5	-1.225	-1.418
C6	1.225	-1.418
C7	1.201	2.810
C8	-1.201	2.810
C9	-1.201	-2.810
C10	1.201	-2.810
C11	2.449	0.674
C12	-2.449	0.674
C13	-2.449	-0.674
C14	2.449	-0.674
C15	0.000	3.496
C16	0.000	-3.496
H17	3.384	1.218
H18	-3.384	1.218
H19	-3.384	-1.218
H20	3.384	-1.218
H21	2.137	3.354
H22	-2.137	3.354
H23	-2.137	-3.354
H24	2.137	-3.354
H25	0.000	4.577
H26	0.000	-4.577

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		1.4183	1.4152	1.4152	2.4543	2.4543	2.4201	2.4201	3.7186	3.7186	2.4492	2.4492	2.8125	2.8125	2.7867	4.2050	3.4225	3.4225	3.8947	3.8947	3.4001	3.4001	4.5907	4.5907	3.8680	5.2863
C2	1.4183		2.4543	2.4543	1.4152	1.4152	3.7186	3.7186	2.4201	2.4201	2.8125	2.8125	2.4492	2.4492	4.2050	2.7867	3.8947	3.8947	3.4225	3.4225	4.5907	4.5907	3.4001	3.4001	5.2863	3.8680
C3	1.4152	2.4543		2.4503	3.7472	2.8351	1.3928	2.7976	4.8745	4.2277	1.4320	3.7486	4.2277	2.4232	2.4125	5.0638	2.1685	4.6139	5.3098	3.4072	2.1402	3.8797	5.8369	4.8577	3.3888	6.1186
C4	1.4152	2.4543	2.4503		2.8351	3.7472	2.7976	1.3928	4.2277	4.8745	3.7486	1.4320	2.4232	4.2277	2.4125	5.0638	4.6139	2.1685	3.4072	5.3098	3.8797	2.1402	4.8577	5.8369	3.3888	6.1186
C5	2.4543	1.4152	3.7472	2.8351		2.4503	4.8745	4.2277	1.3928	2.7976	4.2277	2.4232	1.4320	3.7486	5.0638	2.4125	5.3098	3.4072	2.1685	4.6139	5.8369	4.8577	2.1402	3.8797	6.1186	3.3888
C6	2.4543	1.4152	2.8351	3.7472	2.4503		4.2277	4.8745	2.7976	1.3928	2.4232	4.2277	3.7486	1.4320	5.0638	2.4125	3.4072	5.3098	4.6139	2.1685	4.8577	5.8369	3.8797	2.1402	6.1186	3.3888
C7	2.4201	3.7186	1.3928	2.7976	4.8745	4.2277		2.4025	6.1122	5.6202	2.4739	4.2293	5.0460	3.7007	1.3832	6.4193	2.7020	4.8542	6.1036	4.5817	1.0821	3.3821	7.0098	6.2346	2.1367	7.4843
C8	2.4201	3.7186	2.7976	1.3928	4.2277	4.8745	2.4025		5.6202	6.1122	4.2293	2.4739	3.7007	5.0460	1.3832	6.4193	4.8542	2.7020	4.5817	6.1036	3.3821	1.0821	6.2346	7.0098	2.1367	7.4843
C9	3.7186	2.4201	4.8745	4.2277	1.3928	2.7976	6.1122	5.6202		2.4025	5.0460	3.7007	2.4739	4.2293	6.4193	1.3832	6.1036	4.5817	2.7020	4.8542	7.0098	6.2346	1.0821	3.3821	7.4843	2.1367
C10	3.7186	2.4201	4.2277	4.8745	2.7976	1.3928	5.6202	6.1122	2.4025		3.7007	5.0460	4.2293	2.4739	6.4193	1.3832	4.5817	6.1036	4.8542	2.7020	6.2346	7.0098	3.3821	1.0821	7.4843	2.1367
C11	2.4492	2.8125	1.4320	3.7486	4.2277	2.4232	2.4739	4.2293	5.0460	3.7007		4.8979	5.0800	1.3478	3.7364	4.8357	1.0822	5.8587	6.1325	2.1106	2.6980	5.3115	6.1035	4.0398	4.6079	5.7940
C12	2.4492	2.8125	3.7486	1.4320	2.4232	4.2277	4.2293	2.4739	3.7007	5.0460	4.8979		1.3478	5.0800	3.7364	4.8357	5.8587	1.0822	2.1106	6.1325	5.3115	2.6980	4.0398	6.1035	4.6079	5.7940
C13	2.8125	2.4492	4.2277	2.4232	1.4320	3.7486	5.0460	3.7007	2.4739	4.2293	5.0800	1.3478		4.8979	4.8357	3.7364	6.1325	2.1106	1.0822	5.8587	6.1035	4.0398	2.6980	5.3115	5.7940	4.6079
C14	2.8125	2.4492	2.4232	4.2277	3.7486	1.4320	3.7007	5.0460	4.2293	2.4739	1.3478	5.0800	4.8979		4.8357	3.7364	2.1106	6.1325	5.8587	1.0822	4.0398	6.1035	5.3115	2.6980	5.7940	4.6079
C15	2.7867	4.2050	2.4125	2.4125	5.0638	5.0638	1.3832	1.3832	6.4193	6.4193	3.7364	3.7364	4.8357	4.8357		6.9917	4.0796	4.0796	5.8030	5.8030	2.1416	2.1416	7.1753	7.1753	1.0813	8.0730
C16	4.2050	2.7867	5.0638	5.0638	2.4125	2.4125	6.4193	6.4193	1.3832	1.3832	4.8357	4.8357	3.7364	3.7364	6.9917		5.8030	5.8030	4.0796	4.0796	7.1753	7.1753	2.1416	2.1416	8.0730	1.0813
H17	3.4225	3.8947	2.1685	4.6139	5.3098	3.4072	2.7020	4.8542	6.1036	4.5817	1.0822	5.8587	6.1325	2.1106	4.0796	5.8030		6.7689	7.1939	2.4361	2.4735	5.9200	7.1685	4.7390	4.7684	6.7111
H18	3.4225	3.8947	4.6139	2.1685	3.4072	5.3098	4.8542	2.7020	4.5817	6.1036	5.8587	1.0822	2.1106	6.1325	4.0796	5.8030	6.7689		2.4361	7.1939	5.9200	2.4735	4.7390	7.1685	4.7684	6.7111
H19	3.8947	3.4225	5.3098	3.4072	2.1685	4.6139	6.1036	4.5817	2.7020	4.8542	6.1325	2.1106	1.0822	5.8587	5.8030	4.0796	7.1939	2.4361		6.7689	7.1685	4.7390	2.4735	5.9200	6.7111	4.7684
H20	3.8947	3.4225	3.4072	5.3098	4.6139	2.1685	4.5817	6.1036	4.8542	2.7020	2.1106	6.1325	5.8587	1.0822	5.8030	4.0796	2.4361	7.1939	6.7689		4.7390	7.1685	5.9200	2.4735	6.7111	4.7684
H21	3.4001	4.5907	2.1402	3.8797	5.8369	4.8577	1.0821	3.3821	7.0098	6.2346	2.6980	5.3115	6.1035	4.0398	2.1416	7.1753	2.4735	5.9200	7.1685	4.7390		4.2737	7.9535	6.7077	2.4622	8.2138
H22	3.4001	4.5907	3.8797	2.1402	4.8577	5.8369	3.3821	1.0821	6.2346	7.0098	5.3115	2.6980	4.0398	6.1035	2.1416	7.1753	5.9200	2.4735	4.7390	7.1685	4.2737		6.7077	7.9535	2.4622	8.2138
H23	4.5907	3.4001	5.8369	4.8577	2.1402	3.8797	7.0098	6.2346	1.0821	3.3821	6.1035	4.0398	2.6980	5.3115	7.1753	2.1416	7.1685	4.7390	2.4735	5.9200	7.9535	6.7077		4.2737	8.2138	2.4622
H24	4.5907	3.4001	4.8577	5.8369	3.8797	2.1402	6.2346	7.0098	3.3821	1.0821	4.0398	6.1035	5.3115	2.6980	7.1753	2.1416	4.7390	7.1685	5.9200	2.4735	6.7077	7.9535	4.2737		8.2138	2.4622
H25	3.8680	5.2863	3.3888	3.3888	6.1186	6.1186	2.1367	2.1367	7.4843	7.4843	4.6079	4.6079	5.7940	5.7940	1.0813	8.0730	4.7684	4.7684	6.7111	6.7111	2.4622	2.4622	8.2138	8.2138		9.1542
H26	5.2863	3.8680	6.1186	6.1186	3.3888	3.3888	7.4843	7.4843	2.1367	2.1367	5.7940	5.7940	4.6079	4.6079	8.0730	1.0813	6.7111	6.7111	4.7684	4.7684	8.2138	8.2138	2.4622	2.4622	9.1542

picture of Pyrene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	120.038	C1	C2	C6	120.038
C1	C3	C7	119.055	C1	C3	C11	118.678
C1	C4	C8	119.055	C1	C4	C12	118.678
C2	C1	C3	120.038	C2	C1	C4	120.038
C2	C5	C9	119.055	C2	C5	C13	118.678
C2	C6	C10	119.055	C2	C6	C14	118.678
C3	C1	C4	119.925	C3	C7	C15	120.702
C3	C7	H21	119.181	C3	C11	C14	121.284
C3	C11	H17	118.532	C4	C8	C15	120.702
C4	C8	H22	119.181	C4	C12	C13	121.284
C4	C12	H18	118.532	C5	C2	C6	119.925
C5	C9	C16	120.702	C5	C9	H23	119.181
C5	C13	C12	121.284	C5	C13	H19	118.532
C6	C10	C16	120.702	C6	C10	H24	119.181
C6	C14	C11	121.284	C6	C14	H20	118.532
C7	C3	C11	122.267	C7	C15	C8	120.560
C7	C15	H25	119.720	C8	C4	C12	122.267
C8	C15	H25	119.720	C9	C5	C13	122.267
C9	C16	C10	120.560	C9	C16	H26	119.720
C10	C6	C14	122.267	C10	C16	H26	119.720
C11	C14	H20	120.184	C12	C13	H19	120.184
C13	C12	H18	120.184	C14	C11	H17	120.184
C15	C7	H21	120.116	C15	C8	H22	120.116
C16	C9	H23	120.116	C16	C10	H24	120.116

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.969
2	C	0.969
3	C	0.292
4	C	0.292
5	C	0.292
6	C	0.292
7	C	-0.856
8	C	-0.856
9	C	-0.856
10	C	-0.856
11	C	-0.681
12	C	-0.681
13	C	-0.681
14	C	-0.681
15	C	-0.526
16	C	-0.526
17	H	0.364
18	H	0.364
19	H	0.364
20	H	0.364
21	H	0.425
22	H	0.425
23	H	0.425
24	H	0.425
25	H	0.468
26	H	0.468

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	-98.399	0.000	0.000
y	0.000	-80.051	0.000
z	0.000	0.000	-79.859

Traceless
	x	y	z
x	-18.445	0.000	0.000
y	0.000	9.078	0.000
z	0.000	0.000	9.366

Polar
3z²-r²	18.733
x²-y²	-18.349
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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	828.070
(<r²>)^1/2	28.776

All results from a given calculation for C₁₆H₁₀ (Pyrene)

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₆H₁₀ (Pyrene)