CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	3	no

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-345.635923
Energy at 298.15K
HF Energy	-345.635923
Nuclear repulsion energy	297.737015

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 M06-2X/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3213	3043	4.83
2	A	3152	2985	2.59
3	A	3126	2960	1.06
4	A	3082	2918	0.42
5	A	1891	1791	21.71
6	A	1504	1424	16.17
7	A	1502	1422	6.83
8	A	1487	1408	10.03
9	A	1415	1340	10.27
10	A	1296	1228	26.72
11	A	1160	1098	1.35
12	A	1091	1033	0.53
13	A	958	907	0.57
14	A	811	768	0.17
15	A	631	597	1.32
16	A	497	471	7.83
17	A	323	306	0.83
18	A	180	171	0.17
19	A	137	130	0.93
20	A	65	62	7.11
21	B	3213	3042	4.08
22	B	3198	3028	3.42
23	B	3152	2985	0.33
24	B	3082	2918	1.41
25	B	1867	1768	317.88
26	B	1502	1422	2.02
27	B	1497	1418	22.91
28	B	1415	1340	103.26
29	B	1280	1212	145.84
30	B	1213	1149	117.84
31	B	1075	1018	2.94
32	B	1010	957	0.84
33	B	914	865	11.31
34	B	823	779	7.17
35	B	553	523	26.93
36	B	500	473	1.33
37	B	418	395	1.27
38	B	181	171	0.50
39	B	29	28	11.70

Unscaled Zero Point Vibrational Energy (zpe) 27219.4 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 25776.8 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 M06-2X/6-31G*

A	B	C
0.13629	0.06720	0.05279

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.035
C2	0.000	1.219	0.111
C3	0.000	-1.219	0.111
C4	-1.358	1.716	-0.318
C5	1.358	-1.716	-0.318
O6	1.040	1.691	-0.286
O7	-1.040	-1.691	-0.286
H8	-0.902	-0.030	1.650
H9	0.902	0.030	1.650
H10	-1.252	2.462	-1.105
H11	-1.962	0.869	-0.662
H12	-1.877	2.154	0.542
H13	1.252	-2.462	-1.105
H14	1.962	-0.869	-0.662
H15	1.877	-2.154	0.542

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5295	1.5295	2.5722	2.5722	2.3843	2.3843	1.0922	1.0922	3.4943	2.7357	2.8993	3.4943	2.7357	2.8993
C2	1.5295		2.4381	1.5079	3.2618	1.2092	3.1153	2.1775	2.1441	2.1430	2.1375	2.1405	4.0742	2.9676	3.8841
C3	1.5295	2.4381		3.2618	1.5079	3.1153	1.2092	2.1441	2.1775	4.0742	2.9676	3.8841	2.1430	2.1375	2.1405
C4	2.5722	1.5079	3.2618		4.3757	2.3982	3.4211	2.6696	3.4382	1.0901	1.0956	1.0956	4.9887	4.2211	5.1162
C5	2.5722	3.2618	1.5079	4.3757		3.4211	2.3982	3.4382	2.6696	4.9887	4.2211	5.1162	1.0901	1.0956	1.0956
O6	2.3843	1.2092	3.1153	2.3982	3.4211		3.9697	3.2373	2.5550	2.5536	3.1348	3.0672	4.2380	2.7462	4.0209
O7	2.3843	3.1153	1.2092	3.4211	2.3982	3.9697		2.5550	3.2373	4.2380	2.7462	4.0209	2.5536	3.1348	3.0672
H8	1.0922	2.1775	2.1441	2.6696	3.4382	3.2373	2.5550		1.8045	3.7314	2.6981	2.6360	4.2602	3.7753	3.6692
H9	1.0922	2.1441	2.1775	3.4382	2.6696	2.5550	3.2373	1.8045		4.2602	3.7753	3.6692	3.7314	2.6981	2.6360
H10	3.4943	2.1430	4.0742	1.0901	4.9887	2.5536	4.2380	3.7314	4.2602		1.7993	1.7877	5.5249	4.6500	5.8150
H11	2.7357	2.1375	2.9676	1.0956	4.2211	3.1348	2.7462	2.6981	3.7753	1.7993		1.7633	4.6500	4.2910	5.0321
H12	2.8993	2.1405	3.8841	1.0956	5.1162	3.0672	4.0209	2.6360	3.6692	1.7877	1.7633		5.8150	5.0321	5.7140
H13	3.4943	4.0742	2.1430	4.9887	1.0901	4.2380	2.5536	4.2602	3.7314	5.5249	4.6500	5.8150		1.7993	1.7877
H14	2.7357	2.9676	2.1375	4.2211	1.0956	2.7462	3.1348	3.7753	2.6981	4.6500	4.2910	5.0321	1.7993		1.7633
H15	2.8993	3.8841	2.1405	5.1162	1.0956	4.0209	3.0672	3.6692	2.6360	5.8150	5.0321	5.7140	1.7877	1.7633

picture of Acetylacetone state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.738	C1	C2	O6	120.614
C1	C3	C5	115.738	C1	C3	O7	120.614
C2	C1	C3	105.692	C2	C1	H8	111.218
C2	C1	H9	108.587	C2	C4	H10	110.113
C2	C4	H11	109.349	C2	C4	H12	109.582
C3	C1	H8	108.587	C3	C1	H9	111.218
C3	C5	H13	110.113	C3	C5	H14	109.349
C3	C5	H15	109.582	C4	C2	O6	123.547
C5	C3	O7	123.547	H8	C1	H9	111.403
H10	C4	H11	110.820	H10	C4	H12	109.758
H11	C4	H12	107.166	H13	C5	H14	110.820
H13	C5	H15	109.758	H14	C5	H15	107.166

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.452
2	C	0.424
3	C	0.424
4	C	-0.566
5	C	-0.566
6	O	-0.429
7	O	-0.429
8	H	0.197
9	H	0.197
10	H	0.200
11	H	0.210
12	H	0.190
13	H	0.200
14	H	0.210
15	H	0.190

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	1.522	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.344	-8.939	0.000
y	-8.939	-45.219	0.000
z	0.000	0.000	-39.959

Traceless
	x	y	z
x	-0.754	-8.939	0.000
y	-8.939	-3.568	0.000
z	0.000	0.000	4.322

Polar
3z²-r²	8.644
x²-y²	1.876
xy	-8.939
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	8.905	-0.163	0.000
y	-0.163	8.671	0.000
z	0.000	0.000	6.810

<r²> (average value of r²) Å²

<r²>	225.939
(<r²>)^1/2	15.031

All results from a given calculation for C₅H₈O₂ (Acetylacetone)

using model chemistry: M06-2X/6-31G*

States and conformations

Conformer 1 (C2)

Conformer 2 ()

Conformer 3 ()