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	hartrees
Energy at 0K	-271.008665
Energy at 298.15K
HF Energy	-270.053780
Nuclear repulsion energy	238.406668

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3001	26.90
2	A₁	3105	2919	1.30
3	A₁	3087	2903	29.78
4	A₁	1884	1772	104.10
5	A₁	1504	1414	5.97
6	A₁	1472	1384	9.87
7	A₁	1430	1345	9.33
8	A₁	1373	1291	2.57
9	A₁	1137	1069	0.95
10	A₁	1043	981	2.18
11	A₁	806	758	1.14
12	A₁	415	390	0.44
13	A₁	197	186	0.44
14	A₂	3197	3006	0.00
15	A₂	3119	2933	0.00
16	A₂	1499	1409	0.00
17	A₂	1273	1197	0.00
18	A₂	1009	949	0.00
19	A₂	721	678	0.00
20	A₂	233	219	0.00
21	A₂	29	27	0.00
22	B₁	3197	3006	40.24
23	B₁	3128	2941	21.24
24	B₁	1499	1409	11.55
25	B₁	1316	1237	0.95
26	B₁	1152	1083	0.19
27	B₁	826	776	7.36
28	B₁	476	448	0.00
29	B₁	212	199	0.23
30	B₁	70	65	0.18
31	B₂	3191	3001	15.29
32	B₂	3104	2919	37.71
33	B₂	3079	2896	11.77
34	B₂	1506	1416	13.56
35	B₂	1459	1372	1.00
36	B₂	1438	1352	16.82
37	B₂	1417	1332	16.20
38	B₂	1165	1096	55.78
39	B₂	1036	974	14.40
40	B₂	994	935	10.93
41	B₂	639	601	7.65
42	B₂	317	298	12.46

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.276
C2	0.000	0.000	0.065
C3	0.000	1.297	-0.739
C4	0.000	-1.297	-0.739
C5	0.000	2.547	0.141
C6	0.000	-2.547	0.141
H7	0.879	1.279	-1.409
H8	-0.879	1.279	-1.409
H9	-0.879	-1.279	-1.409
H10	0.879	-1.279	-1.409
H11	0.000	3.459	-0.477
H12	-0.887	2.564	0.793
H13	0.887	2.564	0.793
H14	0.000	-3.459	-0.477
H15	0.887	-2.564	0.793
H16	-0.887	-2.564	0.793

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2110	2.3957	2.3957	2.7887	2.7887	3.1010	3.1010	3.1010	3.1010	3.8776	2.7560	2.7560	3.8776	2.7560	2.7560
C2	1.2110		1.5255	1.5255	2.5483	2.5483	2.1402	2.1402	2.1402	2.1402	3.5009	2.8093	2.8093	3.5009	2.8093	2.8093
C3	2.3957	1.5255		2.5938	1.5284	3.9434	1.1057	1.1057	2.8034	2.8034	2.1775	2.1765	2.1765	4.7628	4.2474	4.2474
C4	2.3957	1.5255	2.5938		3.9434	1.5284	2.8034	2.8034	1.1057	1.1057	4.7628	4.2474	4.2474	2.1775	2.1765	2.1765
C5	2.7887	2.5483	1.5284	3.9434		5.0944	2.1866	2.1866	4.2208	4.2208	1.1012	1.1007	1.1007	6.0376	5.2288	5.2288
C6	2.7887	2.5483	3.9434	1.5284	5.0944		4.2208	4.2208	2.1866	2.1866	6.0376	5.2288	5.2288	1.1012	1.1007	1.1007
H7	3.1010	2.1402	1.1057	2.8034	2.1866	4.2208		1.7584	3.1045	2.5585	2.5280	3.1010	2.5491	4.9080	4.4295	4.7684
H8	3.1010	2.1402	1.1057	2.8034	2.1866	4.2208	1.7584		2.5585	3.1045	2.5280	2.5491	3.1010	4.9080	4.7684	4.4295
H9	3.1010	2.1402	2.8034	1.1057	4.2208	2.1866	3.1045	2.5585		1.7584	4.9080	4.4295	4.7684	2.5280	3.1010	2.5491
H10	3.1010	2.1402	2.8034	1.1057	4.2208	2.1866	2.5585	3.1045	1.7584		4.9080	4.7684	4.4295	2.5280	2.5491	3.1010
H11	3.8776	3.5009	2.1775	4.7628	1.1012	6.0376	2.5280	2.5280	4.9080	4.9080		1.7885	1.7885	6.9174	6.2191	6.2191
H12	2.7560	2.8093	2.1765	4.2474	1.1007	5.2288	3.1010	2.5491	4.4295	4.7684	1.7885		1.7732	6.2191	5.4267	5.1288
H13	2.7560	2.8093	2.1765	4.2474	1.1007	5.2288	2.5491	3.1010	4.7684	4.4295	1.7885	1.7732		6.2191	5.1288	5.4267
H14	3.8776	3.5009	4.7628	2.1775	6.0376	1.1012	4.9080	4.9080	2.5280	2.5280	6.9174	6.2191	6.2191		1.7885	1.7885
H15	2.7560	2.8093	4.2474	2.1765	5.2288	1.1007	4.4295	4.7684	3.1010	2.5491	6.2191	5.4267	5.1288	1.7885		1.7732
H16	2.7560	2.8093	4.2474	2.1765	5.2288	1.1007	4.7684	4.4295	2.5491	3.1010	6.2191	5.1288	5.4267	1.7885	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.772	O1	C2	C4	121.772
C2	C3	C5	113.117	C2	C3	H7	107.794
C2	C3	H8	107.794	C2	C4	C6	113.117
C2	C4	H9	107.794	C2	C4	H10	107.794
C3	C2	C4	116.456	C3	C5	H11	110.755
C3	C5	H12	110.704	C3	C5	H13	110.704
C4	C6	H14	110.755	C4	C6	H15	110.704
C4	C6	H16	110.704	C5	C3	H7	111.206
C5	C3	H8	111.206	C6	C4	H9	111.206
C6	C4	H10	111.206	H7	C3	H8	105.344
H9	C4	H10	105.344	H11	C5	H12	108.634
H11	C5	H13	108.634	H12	C5	H13	107.308
H14	C6	H15	108.634	H14	C6	H16	108.634
H15	C6	H16	107.308

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: MP3=FULL/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 (3-Pentanone)

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)