CCCBDB calculation results Page

using model chemistry: PM6

States and conformations

State

Conformation

minimum conformation

conformer description

state description

Conformer 1 (C2)

Jump to S1C2 S1C3

Vibrational Frequencies calculated at PM6

Rotational Constants (cm^-1) from geometry optimized at PM6
See section I.F.4 to change rotational constant units

Geometric Data calculated at PM6

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 ()

Jump to S1C1 S1C3

Vibrational Frequencies calculated at PM6

Rotational Constants (cm^-1) from geometry optimized at PM6
See section I.F.4 to change rotational constant units

Geometric Data calculated at PM6

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 3 ()

Jump to S1C1 S1C2

Energy calculated at PM6

	hartrees
Energy at 0K
Energy at 298.15K	-0.150867
HF Energy	-0.150867
Nuclear repulsion energy	190.409588

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 PM6

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	2786	2960	8.82
2	A	2742	2913	152.11
3	A	2687	2854	126.64
4	A	2680	2847	78.92
5	A	1817	1931	22.05
6	A	1320	1403	68.14
7	A	1282	1362	181.88
8	A	1257	1336	65.51
9	A	1221	1297	54.74
10	A	1206	1281	33.09
11	A	1080	1147	59.68
12	A	1045	1110	22.17
13	A	991	1053	22.34
14	A	888	943	0.89
15	A	632	672	0.23
16	A	455	483	14.06
17	A	334	355	1.48
18	A	154	163	0.82
19	A	92	97	0.10
20	A	30	32	10.59
21	B	2784	2958	142.07
22	B	2687	2855	133.78
23	B	2680	2847	155.28
24	B	2669	2836	90.27
25	B	1811	1924	806.51
26	B	1317	1399	252.98
27	B	1280	1360	218.22
28	B	1242	1320	581.01
29	B	1218	1294	135.68
30	B	1207	1283	105.70
31	B	1054	1120	38.77
32	B	996	1058	19.76
33	B	968	1029	3.81
34	B	914	971	9.58
35	B	524	557	11.19
36	B	496	527	34.18
37	B	396	420	0.95
38	B	93	99	1.65
39	B	29i	31i	10.99

Unscaled Zero Point Vibrational Energy (zpe) 24502.4 cm^-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 26031.3 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 PM6

A	B	C
0.13834	0.06410	0.05102

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

Geometric Data calculated at PM6

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.976
C2	-0.601	1.097	0.112
C3	0.601	-1.097	0.112
C4	-1.955	0.805	-0.450
C5	1.955	-0.805	-0.450
O6	0.000	2.124	-0.094
O7	0.000	-2.124	-0.094
H8	-0.771	-0.435	1.646
H9	0.771	0.435	1.646
H10	-2.195	1.474	-1.291
H11	-2.049	-0.232	-0.808
H12	-2.741	0.951	0.305
H13	2.195	-1.474	-1.291
H14	2.049	0.232	-0.808
H15	2.741	-0.951	0.305

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5199	1.5199	2.5508	2.5508	2.3787	2.3787	1.1101	1.1101	3.4832	2.7267	2.9782	3.4832	2.7267	2.9782
C2	1.5199		2.5007	1.4954	3.2352	1.2080	3.2830	2.1746	2.1614	2.1574	2.1701	2.1545	4.0491	2.9351	3.9240
C3	1.5199	2.5007		3.2352	1.4954	3.2830	1.2080	2.1614	2.1746	4.0491	2.9351	3.9240	2.1574	2.1701	2.1545
C4	2.5508	1.4954	3.2352		4.2293	2.3853	3.5402	2.7087	3.4589	1.1007	1.1011	1.0998	4.8096	4.0611	5.0709
C5	2.5508	3.2352	1.4954	4.2293		3.5402	2.3853	3.4589	2.7087	4.8096	4.0611	5.0709	1.1007	1.1011	1.0998
O6	2.3787	1.2080	3.2830	2.3853	3.5402		4.2487	3.1896	2.5448	2.5836	3.2032	3.0087	4.3820	2.8792	4.1389
O7	2.3787	3.2830	1.2080	3.5402	2.3853	4.2487		2.5448	3.1896	4.3820	2.8792	4.1389	2.5836	3.2032	3.0087
H8	1.1101	2.1746	2.1614	2.7087	3.4589	3.1896	2.5448		1.7703	3.7817	2.7743	2.7573	4.3016	3.7972	3.7948
H9	1.1101	2.1614	2.1746	3.4589	2.7087	2.5448	3.1896	1.7703		4.3016	3.7972	3.7948	3.7817	2.7743	2.7573
H10	3.4832	2.1574	4.0491	1.1007	4.8096	2.5836	4.3820	3.7817	4.3016		1.7793	1.7660	5.2890	4.4491	5.7271
H11	2.7267	2.1701	2.9351	1.1011	4.0611	3.2032	2.8792	2.7743	3.7972	1.7793		1.7651	4.4491	4.1246	4.9704
H12	2.9782	2.1545	3.9240	1.0998	5.0709	3.0087	4.1389	2.7573	3.7948	1.7660	1.7651		5.7271	4.9704	5.8032
H13	3.4832	4.0491	2.1574	4.8096	1.1007	4.3820	2.5836	4.3016	3.7817	5.2890	4.4491	5.7271		1.7793	1.7660
H14	2.7267	2.9351	2.1701	4.0611	1.1011	2.8792	3.2032	3.7972	2.7743	4.4491	4.1246	4.9704	1.7793		1.7651
H15	2.9782	3.9240	2.1545	5.0709	1.0998	4.1389	3.0087	3.7948	2.7573	5.7271	4.9704	5.8032	1.7660	1.7651

picture of Acetylacetone state 1 conformation 3

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	115.544	C1	C2	O6	120.957
C1	C3	C5	115.544	C1	C3	O7	120.957
C2	C1	C3	110.703	C2	C1	H8	110.586
C2	C1	H9	109.550	C2	C4	H10	111.495
C2	C4	H11	112.507	C2	C4	H12	111.321
C3	C1	H8	109.550	C3	C1	H9	110.586
C3	C5	H13	111.495	C3	C5	H14	112.507
C3	C5	H15	111.321	C4	C2	O6	123.499
C5	C3	O7	123.499	H8	C1	H9	105.755
H10	C4	H11	107.821	H10	C4	H12	106.748
H11	C4	H12	106.636	H13	C5	H14	107.821
H13	C5	H15	106.748	H14	C5	H15	106.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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All results from a given calculation for C5H8O2 (Acetylacetone)

using model chemistry: PM6

States and conformations

Conformer 1 (C2)

Conformer 2 ()

Conformer 3 ()

All results from a given calculation for C₅H₈O₂ (Acetylacetone)