All results from a given calculation for C₅H₈O₂ (Acetylacetone)

Vibrational Frequencies calculated at B3LYP/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Vibrational Frequencies calculated at B3LYP/TZVP

Rotational Constants (cm^-1) from geometry optimized at B3LYP/TZVP
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B3LYP/TZVP

	hartrees
Energy at 0K	-345.924782
Energy at 298.15K
HF Energy	-345.924782
Nuclear repulsion energy	295.661847

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 B3LYP/TZVP

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	3147	3038	7.04
2	A	3091	2984	6.14
3	A	3074	2967	2.76
4	A	3034	2929	0.58
5	A	1796	1734	21.72
6	A	1483	1432	5.95
7	A	1477	1426	20.51
8	A	1465	1415	6.28
9	A	1395	1347	3.70
10	A	1274	1229	24.41
11	A	1148	1108	2.09
12	A	1080	1043	0.65
13	A	939	906	1.80
14	A	784	757	0.17
15	A	626	605	1.51
16	A	491	474	6.03
17	A	325	314	0.82
18	A	160	155	0.01
19	A	145	140	1.26
20	A	56	54	8.44
21	B	3147	3038	8.84
22	B	3138	3029	5.98
23	B	3091	2984	0.38
24	B	3034	2929	2.35
25	B	1767	1706	364.68
26	B	1476	1425	0.78
27	B	1470	1419	28.83
28	B	1394	1346	84.17
29	B	1263	1219	86.44
30	B	1187	1146	209.37
31	B	1064	1027	10.59
32	B	1002	967	1.20
33	B	892	861	32.49
34	B	797	769	13.21
35	B	554	535	24.64
36	B	502	485	1.11
37	B	414	400	1.90
38	B	159	153	0.12
39	B	45	44	11.76

Unscaled Zero Point Vibrational Energy (zpe) 26691.5 cm^-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 25767.9 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 B3LYP/TZVP

A	B	C
0.13893	0.06417	0.05071

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

Geometric Data calculated at B3LYP/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.994
C2	0.000	1.245	0.097
C3	0.000	-1.245	0.097
C4	-1.352	1.785	-0.295
C5	1.352	-1.785	-0.295
O6	1.041	1.730	-0.284
O7	-1.041	-1.730	-0.284
H8	-0.896	-0.031	1.612
H9	0.896	0.031	1.612
H10	-1.243	2.560	-1.051
H11	-1.990	0.977	-0.662
H12	-1.846	2.204	0.587
H13	1.243	-2.560	-1.051
H14	1.990	-0.977	-0.662
H15	1.846	-2.204	0.587

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	O6	O7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5342	1.5342	2.5838	2.5838	2.3895	2.3895	1.0895	1.0895	3.5043	2.7671	2.9034	3.5043	2.7671	2.9034
C2	1.5342		2.4898	1.5078	3.3410	1.2099	3.1748	2.1742	2.1387	2.1431	2.1468	2.1370	4.1641	3.0780	3.9421
C3	1.5342	2.4898		3.3410	1.5078	3.1748	1.2099	2.1387	2.1742	4.1641	3.0780	3.9421	2.1431	2.1468	2.1370
C4	2.5838	1.5078	3.3410		4.4784	2.3932	3.5289	2.6729	3.4310	1.0880	1.0930	1.0942	5.1169	4.3512	5.1879
C5	2.5838	3.3410	1.5078	4.4784		3.5289	2.3932	3.4310	2.6729	5.1169	4.3512	5.1879	1.0880	1.0930	1.0942
O6	2.3895	1.2099	3.1748	2.3932	3.5289		4.0379	3.2327	2.5509	2.5478	3.1457	3.0521	4.3627	2.8936	4.1088
O7	2.3895	3.1748	1.2099	3.5289	2.3932	4.0379		2.5509	3.2327	4.3627	2.8936	4.1088	2.5478	3.1457	3.0521
H8	1.0895	2.1742	2.1387	2.6729	3.4310	3.2327	2.5509		1.7936	3.7319	2.7176	2.6356	4.2507	3.7948	3.6461
H9	1.0895	2.1387	2.1742	3.4310	2.6729	2.5509	3.2327	1.7936		4.2507	3.7948	3.6461	3.7319	2.7176	2.6356
H10	3.5043	2.1431	4.1641	1.0880	5.1169	2.5478	4.3627	3.7319	4.2507		1.7931	1.7814	5.6913	4.8077	5.9089
H11	2.7671	2.1468	3.0780	1.0930	4.3512	3.1457	2.8936	2.7176	3.7948	1.7931		1.7563	4.8077	4.4341	5.1373
H12	2.9034	2.1370	3.9421	1.0942	5.1879	3.0521	4.1088	2.6356	3.6461	1.7814	1.7563		5.9089	5.1373	5.7494
H13	3.5043	4.1641	2.1431	5.1169	1.0880	4.3627	2.5478	4.2507	3.7319	5.6913	4.8077	5.9089		1.7931	1.7814
H14	2.7671	3.0780	2.1468	4.3512	1.0930	2.8936	3.1457	3.7948	2.7176	4.8077	4.4341	5.1373	1.7931		1.7563
H15	2.9034	3.9421	2.1370	5.1879	1.0942	4.1088	3.0521	3.6461	2.6356	5.9089	5.1373	5.7494	1.7814	1.7563

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C4	116.280		C1	C2	O6	120.644
C1	C3	C5	116.280		C1	C3	O7	120.644
C2	C1	C3	108.471		C2	C1	H8	110.780
C2	C1	H9	108.001		C2	C4	H10	110.249
C2	C4	H11	110.247		C2	C4	H12	109.400
C3	C1	H8	108.001		C3	C1	H9	110.780
C3	C5	H13	110.249		C3	C5	H14	110.247
C3	C5	H15	109.400		C4	C2	O6	123.057
C5	C3	O7	123.057		H8	C1	H9	110.793
H10	C4	H11	110.600		H10	C4	H12	109.442
H11	C4	H12	106.833		H13	C5	H14	110.600
H13	C5	H15	109.442		H14	C5	H15	106.833

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	-0.246
2	C	0.173
3	C	0.173
4	C	-0.385
5	C	-0.385
6	O	-0.266
7	O	-0.266
8	H	0.156
9	H	0.156
10	H	0.150
11	H	0.158
12	H	0.138
13	H	0.150
14	H	0.158
15	H	0.138

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	1.606	1.606
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive   x y z x -44.567 -10.028 0.000 y -10.028 -46.597 0.000 z 0.000 0.000 -40.644

Traceless   x y z x -0.947 -10.028 0.000 y -10.028 -3.992 0.000 z 0.000 0.000 4.939

Polar 3z2-r2 9.877 x2-y2 2.030 xy -10.028 xz 0.000 yz 0.000

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

	x	y	z
x	10.207	-0.249	0.000
y	-0.249	10.365	0.000
z	0.000	0.000	7.775

<r²> (average value of r²) Ų

<r2>	232.945
(<r2>)1/2	15.263