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	hartrees
Energy at 0K	-231.759339
Energy at 298.15K	-231.767610
Nuclear repulsion energy	175.370903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3066	6.94
2	A'	3197	3045	16.82
3	A'	3099	2951	18.64
4	A'	3086	2940	9.23
5	A'	3074	2928	13.99
6	A'	1786	1701	85.95
7	A'	1497	1426	8.56
8	A'	1463	1394	16.79
9	A'	1449	1380	1.62
10	A'	1415	1347	9.14
11	A'	1398	1331	52.56
12	A'	1368	1303	7.29
13	A'	1201	1144	58.41
14	A'	1120	1067	0.26
15	A'	1019	970	4.20
16	A'	951	906	6.10
17	A'	782	745	3.02
18	A'	591	563	9.16
19	A'	402	383	3.98
20	A'	253	241	4.34
21	A"	3202	3050	16.60
22	A"	3179	3028	7.52
23	A"	3123	2975	8.57
24	A"	1493	1422	6.99
25	A"	1477	1407	9.63
26	A"	1284	1223	0.08
27	A"	1128	1075	0.05
28	A"	947	902	3.04
29	A"	756	721	2.28
30	A"	475	452	0.00
31	A"	223	213	0.12
32	A"	118	113	0.00
33	A"	28	27	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	1.050	1.650	0.000
C2	0.000	0.552	0.000
C3	0.525	-0.880	0.000
C4	-0.591	-1.921	0.000
O5	-1.198	0.798	0.000
H6	0.560	2.634	0.000
H7	1.698	1.556	0.888
H8	1.698	1.556	-0.888
H9	-0.177	-2.942	0.000
H10	-1.233	-1.801	0.887
H11	-1.233	-1.801	-0.887
H12	1.186	-0.997	-0.880
H13	1.186	-0.997	0.880

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5198	2.5845	3.9302	2.4043	1.0990	1.1033	1.1033	4.7531	4.2319	4.2319	2.7936	2.7936
C2	1.5198		1.5248	2.5421	1.2235	2.1566	2.1633	2.1633	3.4977	2.8001	2.8001	2.1400	2.1400
C3	2.5845	1.5248		1.5255	2.4053	3.5145	2.8461	2.8461	2.1776	2.1730	2.1730	1.1068	1.1068
C4	3.9302	2.5421	1.5255		2.7862	4.6982	4.2562	4.2562	1.1015	1.1010	1.1010	2.1869	2.1869
O5	2.4043	1.2235	2.4053	2.7862		2.5421	3.1226	3.1226	3.8769	2.7466	2.7466	3.1116	3.1116
H6	1.0990	2.1566	3.5145	4.6982	2.5421		1.8015	1.8015	5.6243	4.8653	4.8653	3.7887	3.7887
H7	1.1033	2.1633	2.8461	4.2562	3.1226	1.8015		1.7759	4.9530	4.4563	4.7966	3.1477	2.6044
H8	1.1033	2.1633	2.8461	4.2562	3.1226	1.8015	1.7759		4.9530	4.7966	4.4563	2.6044	3.1477
H9	4.7531	3.4977	2.1776	1.1015	3.8769	5.6243	4.9530	4.9530		1.7893	1.7893	2.5319	2.5319
H10	4.2319	2.8001	2.1730	1.1010	2.7466	4.8653	4.4563	4.7966	1.7893		1.7730	3.1007	2.5484
H11	4.2319	2.8001	2.1730	1.1010	2.7466	4.8653	4.7966	4.4563	1.7893	1.7730		2.5484	3.1007
H12	2.7936	2.1400	1.1068	2.1869	3.1116	3.7887	3.1477	2.6044	2.5319	3.1007	2.5484		1.7596
H13	2.7936	2.1400	1.1068	2.1869	3.1116	3.7887	2.6044	3.1477	2.5319	2.5484	3.1007	1.7596

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	116.184	C1	C2	O5	122.063
C2	C1	H6	109.833	C2	C1	H7	110.112
C2	C1	H8	110.112	C2	C3	C4	112.897
C2	C3	H12	107.763	C2	C3	H13	107.763
C3	C2	O5	121.753	C3	C4	H9	110.945
C3	C4	H10	110.610	C3	C4	H11	110.610
C4	C3	H12	111.371	C4	C3	H13	111.371
H6	C1	H7	109.777	H6	C1	H8	109.777
H7	C1	H8	107.191	H9	C4	H10	108.658
H9	C4	H11	108.658	H10	C4	H11	107.253
H12	C3	H13	105.296

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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