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	hartrees
Energy at 0K	-270.939960
Energy at 298.15K	-270.950445
HF Energy	-270.051349
Nuclear repulsion energy	234.952777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3066	7.12
2	A'	3178	3027	27.60
3	A'	3104	2956	15.08
4	A'	3086	2939	5.81
5	A'	3076	2930	27.67
6	A'	3061	2915	12.47
7	A'	1783	1698	85.85
8	A'	1504	1432	4.02
9	A'	1484	1413	2.56
10	A'	1463	1393	15.51
11	A'	1447	1378	2.01
12	A'	1418	1351	21.21
13	A'	1408	1341	39.12
14	A'	1381	1316	19.52
15	A'	1320	1257	12.21
16	A'	1192	1136	49.13
17	A'	1144	1089	0.44
18	A'	1089	1037	0.35
19	A'	966	920	2.87
20	A'	929	885	7.71
21	A'	840	800	1.01
22	A'	598	570	12.60
23	A'	394	375	0.96
24	A'	344	327	2.81
25	A'	176	167	3.95
26	A"	3179	3028	11.74
27	A"	3175	3024	41.71
28	A"	3152	3003	1.02
29	A"	3108	2961	7.47
30	A"	1498	1427	6.10
31	A"	1477	1407	10.74
32	A"	1325	1262	0.15
33	A"	1251	1192	0.00
34	A"	1137	1083	0.54
35	A"	973	927	0.63
36	A"	834	795	0.54
37	A"	730	695	2.82
38	A"	476	453	0.01
39	A"	260	247	0.05
40	A"	116	111	0.00
41	A"	100	96	0.53
42	A"	21	20	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-2.431	1.322	0.000
C2	-1.459	0.140	0.000
C3	0.000	0.590	0.000
C4	0.993	-0.567	0.000
C5	2.465	-0.189	0.000
O6	0.623	-1.734	0.000
H7	-3.478	0.979	0.000
H8	-2.284	1.957	0.891
H9	-2.284	1.957	-0.891
H10	-1.635	-0.502	0.880
H11	-1.635	-0.502	-0.880
H12	0.217	1.227	-0.880
H13	0.217	1.227	0.880
H14	3.084	-1.097	0.000
H15	2.699	0.423	-0.888
H16	2.699	0.423	0.888

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5296	2.5384	3.9102	5.1232	4.3200	1.1023	1.1038	1.1038	2.1754	2.1754	2.7919	2.7919	6.0216	5.2831	5.2831
C2	1.5296		1.5267	2.5522	3.9378	2.8015	2.1866	2.1849	2.1849	1.1036	1.1036	2.1829	2.1829	4.7086	4.2615	4.2615
C3	2.5384	1.5267		1.5245	2.5849	2.4054	3.5001	2.8069	2.8069	2.1540	2.1540	1.1080	1.1080	3.5149	2.8465	2.8465
C4	3.9102	2.5522	1.5245		1.5197	1.2238	4.7313	4.2311	4.2311	2.7727	2.7727	2.1433	2.1433	2.1570	2.1632	2.1632
C5	5.1232	3.9378	2.5849	1.5197		2.4039	6.0569	5.2865	5.2865	4.2054	4.2054	2.7981	2.7981	1.0991	1.1032	1.1032
O6	4.3200	2.8015	2.4054	1.2238	2.4039		4.9178	4.7818	4.7818	2.7192	2.7192	3.1150	3.1150	2.5418	3.1224	3.1224
H7	1.1023	2.1866	3.5001	4.7313	6.0569	4.9178		1.7822	1.7822	2.5229	2.5229	3.8070	3.8070	6.8830	6.2659	6.2659
H8	1.1038	2.1849	2.8069	4.2311	5.2865	4.7818	1.7822		1.7815	2.5429	3.0987	3.1503	2.6055	6.2396	5.5089	5.2139
H9	1.1038	2.1849	2.8069	4.2311	5.2865	4.7818	1.7822	1.7815		3.0987	2.5429	2.6055	3.1503	6.2396	5.2139	5.5089
H10	2.1754	1.1036	2.1540	2.7727	4.2054	2.7192	2.5229	2.5429	3.0987		1.7602	3.0851	2.5337	4.8375	4.7718	4.4322
H11	2.1754	1.1036	2.1540	2.7727	4.2054	2.7192	2.5229	3.0987	2.5429	1.7602		2.5337	3.0851	4.8375	4.4322	4.7718
H12	2.7919	2.1829	1.1080	2.1433	2.7981	3.1150	3.8070	3.1503	2.6055	3.0851	2.5337		1.7602	3.7935	2.6089	3.1515
H13	2.7919	2.1829	1.1080	2.1433	2.7981	3.1150	3.8070	2.6055	3.1503	2.5337	3.0851	1.7602		3.7935	3.1515	2.6089
H14	6.0216	4.7086	3.5149	2.1570	1.0991	2.5418	6.8830	6.2396	6.2396	4.8375	4.8375	3.7935	3.7935		1.8015	1.8015
H15	5.2831	4.2615	2.8465	2.1632	1.1032	3.1224	6.2659	5.5089	5.2139	4.7718	4.4322	2.6089	3.1515	1.8015		1.7757
H16	5.2831	4.2615	2.8465	2.1632	1.1032	3.1224	6.2659	5.2139	5.5089	4.4322	4.7718	3.1515	2.6089	1.8015	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.315	C1	C2	H10	110.364
C1	C2	H11	110.364	C2	C1	H7	111.331
C2	C1	H8	111.104	C2	C1	H9	111.104
C2	C3	C4	113.541	C2	C3	H12	110.894
C2	C3	H13	110.894	C3	C2	H10	108.894
C3	C2	H11	108.894	C3	C4	C5	116.231
C3	C4	O6	121.759	C4	C3	H12	107.967
C4	C3	H13	107.967	C4	C5	H14	109.863
C4	C5	H15	110.109	C4	C5	H16	110.109
C5	C4	O6	122.010	H7	C1	H8	107.766
H7	C1	H9	107.766	H8	C1	H9	107.598
H10	C2	H11	105.782	H12	C3	H13	105.176
H14	C5	H15	109.775	H14	C5	H16	109.775
H15	C5	H16	107.171

All results from a given calculation for C₅H₁₀O (2-Pentanone)

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 C5H10O (2-Pentanone)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (2-Pentanone)