All results from a given calculation for CH₃COCH₂CH₃ (2-Butanone)

Vibrational Frequencies calculated at CCD/3-21G*

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-230.234948
Energy at 298.15K	-230.243348
Nuclear repulsion energy	174.292502

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 CCD/3-21G*

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	3141	3004	10.61
2	A	3127	2991	23.25
3	A	3120	2984	20.06
4	A	3102	2967	10.84
5	A	3065	2931	6.07
6	A	3055	2922	15.29
7	A	3043	2911	8.61
8	A	3033	2901	8.42
9	A	1752	1676	33.69
10	A	1581	1512	5.97
11	A	1579	1510	6.89
12	A	1563	1495	11.95
13	A	1551	1484	16.72
14	A	1545	1477	4.27
15	A	1488	1423	8.14
16	A	1454	1391	24.99
17	A	1400	1339	17.77
18	A	1339	1281	0.18
19	A	1203	1151	73.36
20	A	1184	1132	0.05
21	A	1131	1082	6.79
22	A	1021	977	3.80
23	A	1011	967	1.18
24	A	953	911	10.10
25	A	802	767	3.34
26	A	753	721	1.36
27	A	589	563	7.10
28	A	495	473	0.04
29	A	407	390	5.21
30	A	259	248	4.95
31	A	197	188	0.07
32	A	136	130	0.02
33	A	73	70	0.10

Unscaled Zero Point Vibrational Energy (zpe) 25074.2 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 23983.4 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 CCD/3-21G*

A	B	C
0.30795	0.11901	0.09021

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

Geometric Data calculated at CCD/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.909	-0.495	0.000
C2	0.527	0.170	-0.000
C3	-0.672	-0.790	-0.001
C4	-2.018	-0.025	0.000
O5	0.379	1.401	-0.000
H6	2.680	0.282	0.000
H7	2.022	-1.130	0.891
H8	2.022	-1.131	-0.890
H9	-2.862	-0.728	0.000
H10	-2.088	0.616	0.887
H11	-2.089	0.618	-0.885
H12	-0.594	-1.442	-0.886
H13	-0.593	-1.443	0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5337	2.5976	3.9545	2.4362	1.0958	1.0996	1.0996	4.7760	4.2424	4.2430	2.8180	2.8171
C2	1.5337		1.5355	2.5518	1.2398	2.1568	2.1724	2.1725	3.5051	2.7973	2.7972	2.1528	2.1528
C3	2.5976	1.5355		1.5475	2.4295	3.5199	2.8581	2.8577	2.1903	2.1843	2.1843	1.1020	1.1020
C4	3.9545	2.5518	1.5475		2.7887	4.7083	4.2816	4.2821	1.0980	1.0971	1.0971	2.1953	2.1953
O5	2.4362	1.2398	2.4295	2.7887		2.5588	3.1461	3.1467	3.8770	2.7367	2.7359	3.1317	3.1322
H6	1.0958	2.1568	3.5199	4.7083	2.5588		1.7953	1.7953	5.6334	4.8620	4.8623	3.8047	3.8043
H7	1.0996	2.1724	2.8581	4.2816	3.1461	1.7953		1.7808	4.9804	4.4657	4.8071	3.1772	2.6334
H8	1.0996	2.1725	2.8577	4.2821	3.1467	1.7953	1.7808		4.9806	4.8070	4.4675	2.6340	3.1749
H9	4.7760	3.5051	2.1903	1.0980	3.8770	5.6334	4.9804	4.9806		1.7867	1.7867	2.5374	2.5376
H10	4.2424	2.7973	2.1843	1.0971	2.7367	4.8620	4.4657	4.8070	1.7867		1.7729	3.1005	2.5449
H11	4.2430	2.7972	2.1843	1.0971	2.7359	4.8623	4.8071	4.4675	1.7867	1.7729		2.5449	3.1006
H12	2.8180	2.1528	1.1020	2.1953	3.1317	3.8047	3.1772	2.6340	2.5374	3.1005	2.5449		1.7693
H13	2.8171	2.1528	1.1020	2.1953	3.1322	3.8043	2.6334	3.1749	2.5376	2.5449	3.1006	1.7693

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	115.634		C1	C2	O5	122.539
C2	C1	H6	109.080		C2	C1	H7	110.077
C2	C1	H8	110.084		C2	C3	C4	111.727
C2	C3	H12	108.297		C2	C3	H13	108.298
C3	C2	O5	121.826		C3	C4	H9	110.625
C3	C4	H10	110.203		C3	C4	H11	110.202
C4	C3	H12	110.777		C4	C3	H13	110.779
H6	C1	H7	109.720		H6	C1	H8	109.727
H7	C1	H8	108.140		H9	C4	H10	108.973
H9	C4	H11	108.966		H10	C4	H11	107.809
H12	C3	H13	106.786

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability