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	hartrees
Energy at 0K	-230.197721
Energy at 298.15K	-230.206121
Nuclear repulsion energy	174.253534

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3191	3035	9.23
2	A'	3175	3020	17.94
3	A'	3102	2951	15.41
4	A'	3087	2937	6.81
5	A'	3078	2928	7.55
6	A'	1665	1584	17.46
7	A'	1598	1520	6.87
8	A'	1563	1486	10.03
9	A'	1556	1480	17.62
10	A'	1500	1427	8.51
11	A'	1462	1391	27.37
12	A'	1400	1332	17.76
13	A'	1204	1145	78.67
14	A'	1135	1080	6.28
15	A'	1018	968	1.27
16	A'	954	907	13.37
17	A'	750	714	2.40
18	A'	587	558	5.17
19	A'	409	389	5.17
20	A'	260	247	5.03
21	A"	3182	3027	20.12
22	A"	3155	3001	8.58
23	A"	3115	2964	5.65
24	A"	1602	1524	6.19
25	A"	1582	1505	12.34
26	A"	1351	1285	0.17
27	A"	1192	1134	0.08
28	A"	1026	976	4.22
29	A"	808	768	3.63
30	A"	497	473	0.16
31	A"	194	184	0.08
32	A"	135	128	0.06
33	A"	71	68	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.050	1.667	0.000
C2	0.000	0.552	0.000
C3	0.553	-0.879	0.000
C4	-0.581	-1.927	0.000
O5	-1.231	0.783	0.000
H6	0.541	2.633	0.000
H7	1.688	1.583	0.888
H8	1.688	1.583	-0.888
H9	-0.170	-2.941	0.000
H10	-1.212	-1.798	0.883
H11	-1.212	-1.798	-0.883
H12	1.197	-0.999	-0.882
H13	1.197	-0.999	0.882

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5317	2.5939	3.9465	2.4464	1.0925	1.0961	1.0961	4.7665	4.2315	4.2315	2.8120	2.8120
C2	1.5317		1.5339	2.5458	1.2526	2.1510	2.1678	2.1678	3.4968	2.7879	2.7879	2.1485	2.1485
C3	2.5939	1.5339		1.5440	2.4384	3.5126	2.8523	2.8523	2.1850	2.1776	2.1776	1.0987	1.0987
C4	3.9465	2.5458	1.5440		2.7869	4.6965	4.2723	4.2723	1.0944	1.0933	1.0933	2.1908	2.1908
O5	2.4464	1.2526	2.4384	2.7869		2.5623	3.1538	3.1538	3.8724	2.7284	2.7284	3.1385	3.1385
H6	1.0925	2.1510	3.5126	4.6965	2.5623		1.7906	1.7906	5.6197	4.8473	4.8473	3.7954	3.7954
H7	1.0961	2.1678	2.8523	4.2723	3.1538	1.7906		1.7754	4.9701	4.4544	4.7935	3.1685	2.6283
H8	1.0961	2.1678	2.8523	4.2723	3.1538	1.7906	1.7754		4.9701	4.7935	4.4544	2.6283	3.1685
H9	4.7665	3.4968	2.1850	1.0944	3.8724	5.6197	4.9701	4.9701		1.7813	1.7813	2.5330	2.5330
H10	4.2315	2.7879	2.1776	1.0933	2.7284	4.8473	4.4544	4.7935	1.7813		1.7665	3.0919	2.5384
H11	4.2315	2.7879	2.1776	1.0933	2.7284	4.8473	4.7935	4.4544	1.7813	1.7665		2.5384	3.0919
H12	2.8120	2.1485	1.0987	2.1908	3.1385	3.7954	3.1685	2.6283	2.5330	3.0919	2.5384		1.7641
H13	2.8120	2.1485	1.0987	2.1908	3.1385	3.7954	2.6283	3.1685	2.5330	2.5384	3.0919	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	115.584	C1	C2	O5	122.636
C2	C1	H6	108.957	C2	C1	H7	110.056
C2	C1	H8	110.056	C2	C3	C4	111.605
C2	C3	H12	108.264	C2	C3	H13	108.264
C3	C2	O5	121.779	C3	C4	H9	110.661
C3	C4	H10	110.141	C3	C4	H11	110.141
C4	C3	H12	110.865	C4	C3	H13	110.865
H6	C1	H7	109.798	H6	C1	H8	109.798
H7	C1	H8	108.165	H9	C4	H10	109.028
H9	C4	H11	109.028	H10	C4	H11	107.781
H12	C3	H13	106.801

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

using model chemistry: MP2/3-21G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH3COCH2CH3 (2-Butanone)

using model chemistry: MP2/3-21G*

States and conformations

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