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

Vibrational Frequencies calculated at MP2=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G**

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-231.778080
Energy at 298.15K	-231.786388
Nuclear repulsion energy	176.308115

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/6-31G**

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	3266	3052	7.37
2	A	3252	3039	17.75
3	A	3244	3031	18.14
4	A	3221	3010	8.66
5	A	3165	2958	8.83
6	A	3148	2941	18.22
7	A	3133	2927	6.47
8	A	3117	2913	12.55
9	A	1792	1674	74.21
10	A	1560	1458	7.07
11	A	1557	1455	5.47
12	A	1539	1438	9.48
13	A	1529	1429	14.30
14	A	1516	1416	3.22
15	A	1470	1374	4.47
16	A	1444	1349	46.69
17	A	1419	1325	8.82
18	A	1323	1236	0.24
19	A	1232	1151	62.42
20	A	1165	1089	0.10
21	A	1144	1069	0.72
22	A	1035	967	3.25
23	A	981	916	2.67
24	A	978	913	6.56
25	A	792	740	2.36
26	A	780	729	2.62
27	A	598	559	9.36
28	A	476	445	0.10
29	A	409	382	4.18
30	A	256	239	4.75
31	A	220	206	0.16
32	A	110	103	0.01
33	A	32	30	0.09

Unscaled Zero Point Vibrational Energy (zpe) 25451.0 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 23781.4 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/6-31G**

A	B	C
0.31739	0.12108	0.09207

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.884	-0.496	0.001
C2	0.523	0.162	-0.001
C3	-0.677	-0.764	-0.001
C4	-2.001	-0.022	0.001
O5	0.396	1.382	-0.000
H6	2.656	0.266	-0.002
H7	1.994	-1.129	0.880
H8	1.994	-1.135	-0.875
H9	-2.834	-0.721	-0.001
H10	-2.082	0.614	0.878
H11	-2.082	0.618	-0.874
H12	-0.592	-1.421	-0.871
H13	-0.591	-1.422	0.868

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5113	2.5747	3.9133	2.3954	1.0849	1.0892	1.0892	4.7230	4.2102	4.2105	2.7828	2.7812
C2	1.5113		1.5155	2.5304	1.2266	2.1356	2.1462	2.1466	3.4708	2.7857	2.7846	2.1222	2.1221
C3	2.5747	1.5155		1.5178	2.3991	3.4885	2.8364	2.8343	2.1574	2.1552	2.1552	1.0930	1.0930
C4	3.9133	2.5304	1.5178		2.7773	4.6656	4.2380	4.2381	1.0875	1.0864	1.0864	2.1680	2.1680
O5	2.3954	1.2266	2.3991	2.7773		2.5202	3.1038	3.1064	3.8537	2.7384	2.7358	3.0961	3.0967
H6	1.0849	2.1356	3.4885	4.6656	2.5202		1.7782	1.7784	5.5778	4.8311	4.8299	3.7616	3.7617
H7	1.0892	2.1462	2.8364	4.2380	3.1038	1.7782		1.7544	4.9250	4.4332	4.7687	3.1368	2.6022
H8	1.0892	2.1466	2.8343	4.2381	3.1064	1.7784	1.7544		4.9235	4.7685	4.4362	2.6016	3.1304
H9	4.7230	3.4708	2.1574	1.0875	3.8537	5.5778	4.9250	4.9235		1.7661	1.7661	2.5044	2.5053
H10	4.2102	2.7857	2.1552	1.0864	2.7384	4.8311	4.4332	4.7685	1.7661		1.7517	3.0685	2.5235
H11	4.2105	2.7846	2.1552	1.0864	2.7358	4.8299	4.7687	4.4362	1.7661	1.7517		2.5245	3.0685
H12	2.7828	2.1222	1.0930	2.1680	3.0961	3.7616	3.1368	2.6016	2.5044	3.0685	2.5245		1.7383
H13	2.7812	2.1221	1.0930	2.1680	3.0967	3.7617	2.6022	3.1304	2.5053	2.5235	3.0685	1.7383

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	116.559		C1	C2	O5	121.729
C2	C1	H6	109.594		C2	C1	H7	110.186
C2	C1	H8	110.216		C2	C3	C4	113.060
C2	C3	H12	107.795		C2	C3	H13	107.787
C3	C2	O5	121.712		C3	C4	H9	110.721
C3	C4	H10	110.612		C3	C4	H11	110.608
C4	C3	H12	111.238		C4	C3	H13	111.231
H6	C1	H7	109.748		H6	C1	H8	109.773
H7	C1	H8	107.294		H9	C4	H10	108.674
H9	C4	H11	108.674		H10	C4	H11	107.458
H12	C3	H13	105.351

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability