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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-231.878664
Energy at 298.15K	-231.886990
Nuclear repulsion energy	176.140541

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 MP2=FULL/6-311G*

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	3207	3038	8.25
2	A	3194	3025	18.68
3	A	3185	3017	19.93
4	A	3165	2997	9.43
5	A	3115	2950	8.75
6	A	3097	2933	20.05
7	A	3083	2920	8.01
8	A	3071	2909	12.54
9	A	1783	1688	86.78
10	A	1540	1458	11.43
11	A	1536	1454	10.00
12	A	1515	1435	12.97
13	A	1508	1428	23.97
14	A	1497	1417	4.79
15	A	1454	1377	8.07
16	A	1427	1352	65.88
17	A	1401	1326	12.77
18	A	1311	1242	0.06
19	A	1217	1153	57.62
20	A	1154	1093	0.15
21	A	1133	1073	1.07
22	A	1027	973	5.13
23	A	975	924	3.02
24	A	968	917	7.09
25	A	786	745	3.16
26	A	769	728	2.89
27	A	600	568	8.27
28	A	473	448	0.25
29	A	406	384	3.88
30	A	255	242	4.59
31	A	218	207	0.11
32	A	107	101	0.07
33	A	55	52	0.09

Unscaled Zero Point Vibrational Energy (zpe) 25115.0 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 23786.4 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 MP2=FULL/6-311G*

A	B	C
0.31726	0.12054	0.09189

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.883	-0.500	0.032
C2	0.524	0.167	-0.019
C3	-0.679	-0.759	-0.056
C4	-2.006	-0.022	0.046
O5	0.403	1.379	-0.021
H6	2.663	0.243	-0.128
H7	2.026	-0.961	1.014
H8	1.962	-1.295	-0.713
H9	-2.843	-0.722	0.002
H10	-2.069	0.535	0.981
H11	-2.110	0.696	-0.767
H12	-0.620	-1.336	-0.988
H13	-0.569	-1.497	0.748

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5143	2.5762	3.9175	2.3920	1.0893	1.0943	1.0928	4.7305	4.1938	4.2445	2.8292	2.7414
C2	1.5143		1.5190	2.5377	1.2176	2.1425	2.1439	2.1647	3.4823	2.8038	2.7896	2.1232	2.1338
C3	2.5762	1.5190		1.5208	2.3964	3.4894	2.9160	2.7735	2.1646	2.1639	2.1621	1.0976	1.0968
C4	3.9175	2.5377	1.5208		2.7873	4.6789	4.2513	4.2348	1.0919	1.0910	1.0903	2.1707	2.1757
O5	2.3920	1.2176	2.3964	2.7873		2.5311	3.0302	3.1711	3.8663	2.7981	2.7092	3.0579	3.1318
H6	1.0893	2.1425	3.4894	4.6789	2.5311		1.7782	1.7886	5.5907	4.8688	4.8369	3.7429	3.7733
H7	1.0943	2.1439	2.9160	4.2513	3.0302	1.7782		1.7609	4.9785	4.3599	4.7992	3.3395	2.6628
H8	1.0928	2.1647	2.7735	4.2348	3.1711	1.7886	1.7609		4.8907	4.7399	4.5331	2.5968	2.9289
H9	4.7305	3.4823	2.1646	1.0919	3.8663	5.5907	4.9785	4.8907		1.7714	1.7721	2.5088	2.5157
H10	4.1938	2.8038	2.1639	1.0910	2.7981	4.8688	4.3599	4.7399	1.7714		1.7568	3.0783	2.5369
H11	4.2445	2.7896	2.1621	1.0903	2.7092	4.8369	4.7992	4.5331	1.7721	1.7568		2.5297	3.0800
H12	2.8292	2.1232	1.0976	2.1707	3.0579	3.7429	3.3395	2.5968	2.5088	3.0783	2.5297		1.7439
H13	2.7414	2.1338	1.0968	2.1757	3.1318	3.7733	2.6628	2.9289	2.5157	2.5369	3.0800	1.7439

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.276		C1	C2	O5	121.852
C2	C1	H6	109.675		C2	C1	H7	109.487
C2	C1	H8	111.231		C2	C3	C4	113.195
C2	C3	H12	107.379		C2	C3	H13	108.240
C3	C2	O5	121.870		C3	C4	H9	110.822
C3	C4	H10	110.815		C3	C4	H11	110.710
C4	C3	H12	110.959		C4	C3	H13	111.413
H6	C1	H7	109.041		H6	C1	H8	110.108
H7	C1	H8	107.244		H9	C4	H10	108.486
H9	C4	H11	108.598		H10	C4	H11	107.300
H12	C3	H13	105.258

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability