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

Vibrational Frequencies calculated at MP2=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-230.206168
Energy at 298.15K	-230.214574
Nuclear repulsion energy	174.305144

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/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	3191	3025	9.17
2	A	3182	3017	19.96
3	A	3175	3010	17.88
4	A	3155	2991	8.51
5	A	3115	2953	5.69
6	A	3102	2941	15.38
7	A	3087	2927	6.50
8	A	3078	2918	7.79
9	A	1665	1578	17.36
10	A	1602	1518	6.22
11	A	1598	1515	6.93
12	A	1582	1500	12.37
13	A	1563	1481	10.03
14	A	1556	1475	17.70
15	A	1501	1423	8.61
16	A	1462	1386	27.45
17	A	1401	1328	17.92
18	A	1351	1281	0.17
19	A	1205	1142	78.63
20	A	1192	1130	0.08
21	A	1136	1077	6.22
22	A	1026	973	4.24
23	A	1019	966	1.26
24	A	955	905	13.25
25	A	808	766	3.63
26	A	751	712	2.38
27	A	587	557	5.18
28	A	498	472	0.17
29	A	409	388	5.19
30	A	260	247	5.03
31	A	195	184	0.08
32	A	135	128	0.07
33	A	72	68	0.10

Unscaled Zero Point Vibrational Energy (zpe) 25305.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 23989.9 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 MP2=FULL/3-21G*

A	B	C
0.30559	0.11966	0.09035

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	1.905	-0.497	0.001
C2	0.525	0.166	-0.000
C3	-0.671	-0.792	-0.001
C4	-2.011	-0.028	0.001
O5	0.374	1.410	-0.000
H6	2.673	0.280	-0.001
H7	2.019	-1.129	0.889
H8	2.019	-1.132	-0.886
H9	-2.854	-0.726	0.000
H10	-2.079	0.611	0.885
H11	-2.080	0.614	-0.881
H12	-0.592	-1.442	-0.884
H13	-0.591	-1.444	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5312	2.5929	3.9449	2.4457	1.0924	1.0960	1.0960	4.7648	4.2295	4.2305	2.8124	2.8106
C2	1.5312		1.5329	2.5444	1.2526	2.1504	2.1674	2.1676	3.4953	2.7869	2.7867	2.1480	2.1480
C3	2.5929	1.5329		1.5434	2.4375	3.5113	2.8527	2.8513	2.1843	2.1771	2.1770	1.0986	1.0986
C4	3.9449	2.5444	1.5434		2.7854	4.6944	4.2711	4.2715	1.0942	1.0932	1.0932	2.1901	2.1902
O5	2.4457	1.2526	2.4375	2.7854		2.5612	3.1525	3.1542	3.8708	2.7277	2.7264	3.1375	3.1384
H6	1.0924	2.1504	3.5113	4.6944	2.5612		1.7902	1.7904	5.6176	4.8453	4.8454	3.7949	3.7946
H7	1.0960	2.1674	2.8527	4.2711	3.1525	1.7902		1.7750	4.9693	4.4519	4.7929	3.1711	2.6283
H8	1.0960	2.1676	2.8513	4.2715	3.1542	1.7904	1.7750		4.9690	4.7924	4.4552	2.6285	3.1657
H9	4.7648	3.4953	2.1843	1.0942	3.8708	5.6176	4.9693	4.9690		1.7811	1.7810	2.5320	2.5321
H10	4.2295	2.7869	2.1771	1.0932	2.7277	4.8453	4.4519	4.7924	1.7811		1.7663	3.0913	2.5379
H11	4.2305	2.7867	2.1770	1.0932	2.7264	4.8454	4.7929	4.4552	1.7810	1.7663		2.5379	3.0913
H12	2.8124	2.1480	1.0986	2.1901	3.1375	3.7949	3.1711	2.6285	2.5320	3.0913	2.5379		1.7636
H13	2.8106	2.1480	1.0986	2.1902	3.1384	3.7946	2.6283	3.1657	2.5321	2.5379	3.0913	1.7636

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C3	115.608		C1	C2	O5	122.619
C2	C1	H6	108.948		C2	C1	H7	110.074
C2	C1	H8	110.093		C2	C3	C4	111.599
C2	C3	H12	108.286		C2	C3	H13	108.288
C3	C2	O5	121.774		C3	C4	H9	110.659
C3	C4	H10	110.153		C3	C4	H11	110.151
C4	C3	H12	110.861		C4	C3	H13	110.863
H6	C1	H7	109.777		H6	C1	H8	109.794
H7	C1	H8	108.145		H9	C4	H10	109.024
H9	C4	H11	109.016		H10	C4	H11	107.776
H12	C3	H13	106.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability