All results from a given calculation for C₅H₈O₂ (Acetylacetone)

Vibrational Frequencies calculated at HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at HSEh1PBE/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at HSEh1PBE/6-31+G**

	hartrees
Energy at 0K	-345.451288
Energy at 298.15K
HF Energy	-345.451288
Nuclear repulsion energy	296.543741

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 HSEh1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3194	3050	4.94
2	A	3137	2995	3.12
3	A	3103	2962	1.84
4	A	3062	2924	0.35
5	A	1836	1753	22.48
6	A	1478	1411	8.59
7	A	1472	1405	22.35
8	A	1458	1392	8.18
9	A	1394	1331	7.11
10	A	1283	1225	21.79
11	A	1146	1095	1.15
12	A	1076	1027	0.53
13	A	946	903	0.46
14	A	802	766	0.11
15	A	628	600	1.61
16	A	490	468	6.09
17	A	324	309	0.91
18	A	165	158	0.05
19	A	142	135	1.11
20	A	57	55	9.05
21	B	3194	3050	5.97
22	B	3179	3035	3.44
23	B	3137	2995	0.08
24	B	3062	2924	2.21
25	B	1807	1725	398.52
26	B	1472	1405	1.04
27	B	1465	1398	29.64
28	B	1392	1329	116.33
29	B	1260	1204	164.31
30	B	1201	1147	133.24
31	B	1061	1013	4.52
32	B	993	949	1.12
33	B	904	863	16.45
34	B	824	787	9.55
35	B	550	525	25.81
36	B	501	479	1.29
37	B	411	393	2.08
38	B	166	158	0.28
39	B	43	41	12.51

Unscaled Zero Point Vibrational Energy (zpe) 26906.7 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 25690.5 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 HSEh1PBE/6-31+G**

A	B	C
0.13832	0.06532	0.05146

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

Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.002
C2	0.000	1.234	0.101
C3	0.000	-1.234	0.101
C4	-1.347	1.761	-0.304
C5	1.347	-1.761	-0.304
O6	1.045	1.718	-0.281
O7	-1.045	-1.718	-0.281
H8	-0.900	-0.032	1.621
H9	0.900	0.032	1.621
H10	-1.237	2.535	-1.064
H11	-1.973	0.941	-0.674
H12	-1.856	2.176	0.573
H13	1.237	-2.535	-1.064
H14	1.973	-0.941	-0.674
H15	1.856	-2.176	0.573

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5275	1.5275	2.5731	2.5731	2.3852	2.3852	1.0926	1.0926	3.4969	2.7544	2.8917	3.4969	2.7544	2.8917
C2	1.5275		2.4671	1.5021	3.3080	1.2138	3.1540	2.1724	2.1362	2.1410	2.1400	2.1341	4.1343	3.0366	3.9103
C3	1.5275	2.4671		3.3080	1.5021	3.1540	1.2138	2.1362	2.1724	4.1343	3.0366	3.9103	2.1410	2.1400	2.1341
C4	2.5731	1.5021	3.3080		4.4332	2.3927	3.4913	2.6680	3.4270	1.0904	1.0959	1.0964	5.0703	4.2959	5.1499
C5	2.5731	3.3080	1.5021	4.4332		3.4913	2.3927	3.4270	2.6680	5.0703	4.2959	5.1499	1.0904	1.0959	1.0964
O6	2.3852	1.2138	3.1540	2.3927	3.4913		4.0214	3.2344	2.5455	2.5481	3.1416	3.0587	4.3285	2.8427	4.0676
O7	2.3852	3.1540	1.2138	3.4913	2.3927	4.0214		2.5455	3.2344	4.3285	2.8427	4.0676	2.5481	3.1416	3.0587
H8	1.0926	2.1724	2.1362	2.6680	3.4270	3.2344	2.5455		1.8014	3.7298	2.7132	2.6236	4.2480	3.7877	3.6455
H9	1.0926	2.1362	2.1724	3.4270	2.6680	2.5455	3.2344	1.8014		4.2480	3.7877	3.6455	3.7298	2.7132	2.6236
H10	3.4969	2.1410	4.1343	1.0904	5.0703	2.5481	4.3285	3.7298	4.2480		1.7989	1.7869	5.6418	4.7476	5.8687
H11	2.7544	2.1400	3.0366	1.0959	4.2959	3.1416	2.8427	2.7132	3.7877	1.7989		1.7592	4.7476	4.3717	5.0919
H12	2.8917	2.1341	3.9103	1.0964	5.1499	3.0587	4.0676	2.6236	3.6455	1.7869	1.7592		5.8687	5.0919	5.7194
H13	3.4969	4.1343	2.1410	5.0703	1.0904	4.3285	2.5481	4.2480	3.7298	5.6418	4.7476	5.8687		1.7989	1.7869
H14	2.7544	3.0366	2.1400	4.2959	1.0959	2.8427	3.1416	3.7877	2.7132	4.7476	4.3717	5.0919	1.7989		1.7592
H15	2.8917	3.9103	2.1341	5.1499	1.0964	4.0676	3.0587	3.6455	2.6236	5.8687	5.0919	5.7194	1.7869	1.7592

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	116.278		C1	C2	O6	120.514
C1	C3	C5	116.278		C1	C3	O7	120.514
C2	C1	C3	107.715		C2	C1	H8	110.932
C2	C1	H9	108.087		C2	C4	H10	110.336
C2	C4	H11	109.934		C2	C4	H12	109.436
C3	C1	H8	108.087		C3	C1	H9	110.932
C3	C5	H13	110.336		C3	C5	H14	109.934
C3	C5	H15	109.436		C4	C2	O6	123.176
C5	C3	O7	123.176		H8	C1	H9	111.047
H10	C4	H11	110.731		H10	C4	H12	109.597
H11	C4	H12	106.731		H13	C5	H14	110.731
H13	C5	H15	109.597		H14	C5	H15	106.731

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.332
2	C	0.336
3	C	0.336
4	C	-0.581
5	C	-0.581
6	O	-0.391
7	O	-0.391
8	H	0.200
9	H	0.200
10	H	0.199
11	H	0.210
12	H	0.192
13	H	0.199
14	H	0.210
15	H	0.192

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	1.643	1.643
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -44.256 -10.317 0.000 y -10.317 -46.505 0.000 z 0.000 0.000 -40.381

Traceless   x y z x -0.813 -10.317 0.000 y -10.317 -4.187 0.000 z 0.000 0.000 5.000

Polar 3z2-r2 10.000 x2-y2 2.250 xy -10.317 xz 0.000 yz 0.000

Polarizabilities
Components of the polarizability tensor.
Units are ų (Angstrom cubed)
Change units.

	x	y	z
x	10.366	-0.091	0.000
y	-0.091	10.346	0.000
z	0.000	0.000	7.765

<r²> (average value of r²) Ų

<r2>	230.269
(<r2>)1/2	15.175