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	hartrees
Energy at 0K	-270.937970
Energy at 298.15K
HF Energy	-270.047227
Nuclear repulsion energy	239.291786

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	3034	24.48
2	A₁	3144	2945	2.23
3	A₁	3119	2921	22.85
4	A₁	1780	1667	60.27
5	A₁	1558	1459	5.33
6	A₁	1521	1424	11.10
7	A₁	1467	1374	8.65
8	A₁	1394	1306	4.49
9	A₁	1152	1078	0.91
10	A₁	1051	984	2.00
11	A₁	806	755	1.65
12	A₁	419	392	0.34
13	A₁	200	187	0.45
14	A₂	3248	3042	0.00
15	A₂	3158	2958	0.00
16	A₂	1554	1456	0.00
17	A₂	1302	1219	0.00
18	A₂	1029	964	0.00
19	A₂	737	690	0.00
20	A₂	228	213	0.00
21	A₂	21	19	0.00
22	B₁	3248	3042	35.68
23	B₁	3167	2966	18.64
24	B₁	1555	1456	10.22
25	B₁	1339	1254	1.41
26	B₁	1173	1099	0.14
27	B₁	839	786	7.92
28	B₁	466	437	0.00
29	B₁	208	195	0.27
30	B₁	64	60	0.16
31	B₂	3239	3033	13.75
32	B₂	3144	2944	36.37
33	B₂	3112	2914	7.77
34	B₂	1558	1459	8.82
35	B₂	1510	1414	1.75
36	B₂	1467	1373	0.08
37	B₂	1436	1345	33.02
38	B₂	1178	1103	59.05
39	B₂	1047	980	10.52
40	B₂	1004	940	13.46
41	B₂	636	595	5.04
42	B₂	319	299	12.76

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.056
C3	0.000	1.292	-0.740
C4	0.000	-1.292	-0.740
C5	0.000	2.532	0.140
C6	0.000	-2.532	0.140
H7	0.870	1.278	-1.402
H8	-0.870	1.278	-1.402
H9	-0.870	-1.278	-1.402
H10	0.870	-1.278	-1.402
H11	0.000	3.435	-0.469
H12	-0.877	2.546	0.783
H13	0.877	2.546	0.783
H14	0.000	-3.435	-0.469
H15	0.877	-2.546	0.783
H16	-0.877	-2.546	0.783

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2284	2.4017	2.4017	2.7794	2.7794	3.0999	3.0999	3.0999	3.0999	3.8569	2.7392	2.7392	3.8569	2.7392	2.7392
C2	1.2284		1.5179	1.5179	2.5338	2.5338	2.1254	2.1254	2.1254	2.1254	3.4750	2.7889	2.7889	3.4750	2.7889	2.7889
C3	2.4017	1.5179		2.5848	1.5200	3.9246	1.0940	1.0940	2.7931	2.7931	2.1596	2.1581	2.1581	4.7352	4.2212	4.2212
C4	2.4017	1.5179	2.5848		3.9246	1.5200	2.7931	2.7931	1.0940	1.0940	4.7352	4.2212	4.2212	2.1596	2.1581	2.1581
C5	2.7794	2.5338	1.5200	3.9246		5.0649	2.1700	2.1700	4.2012	4.2012	1.0887	1.0875	1.0875	5.9985	5.1935	5.1935
C6	2.7794	2.5338	3.9246	1.5200	5.0649		4.2012	4.2012	2.1700	2.1700	5.9985	5.1935	5.1935	1.0887	1.0875	1.0875
H7	3.0999	2.1254	1.0940	2.7931	2.1700	4.2012		1.7408	3.0918	2.5551	2.5066	3.0716	2.5262	4.8823	4.4037	4.7377
H8	3.0999	2.1254	1.0940	2.7931	2.1700	4.2012	1.7408		2.5551	3.0918	2.5066	2.5262	3.0716	4.8823	4.7377	4.4037
H9	3.0999	2.1254	2.7931	1.0940	4.2012	2.1700	3.0918	2.5551		1.7408	4.8823	4.4037	4.7377	2.5066	3.0716	2.5262
H10	3.0999	2.1254	2.7931	1.0940	4.2012	2.1700	2.5551	3.0918	1.7408		4.8823	4.7377	4.4037	2.5066	2.5262	3.0716
H11	3.8569	3.4750	2.1596	4.7352	1.0887	5.9985	2.5066	2.5066	4.8823	4.8823		1.7681	1.7681	6.8701	6.1732	6.1732
H12	2.7392	2.7889	2.1581	4.2212	1.0875	5.1935	3.0716	2.5262	4.4037	4.7377	1.7681		1.7538	6.1732	5.3855	5.0919
H13	2.7392	2.7889	2.1581	4.2212	1.0875	5.1935	2.5262	3.0716	4.7377	4.4037	1.7681	1.7538		6.1732	5.0919	5.3855
H14	3.8569	3.4750	4.7352	2.1596	5.9985	1.0887	4.8823	4.8823	2.5066	2.5066	6.8701	6.1732	6.1732		1.7681	1.7681
H15	2.7392	2.7889	4.2212	2.1581	5.1935	1.0875	4.4037	4.7377	3.0716	2.5262	6.1732	5.3855	5.0919	1.7681		1.7538
H16	2.7392	2.7889	4.2212	2.1581	5.1935	1.0875	4.7377	4.4037	2.5262	3.0716	6.1732	5.0919	5.3855	1.7681	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.629	O1	C2	C4	121.629
C2	C3	C5	113.037	C2	C3	H7	107.821
C2	C3	H8	107.821	C2	C4	C6	113.037
C2	C4	H9	107.821	C2	C4	H10	107.821
C3	C2	C4	116.743	C3	C5	H11	110.673
C3	C5	H12	110.616	C3	C5	H13	110.616
C4	C6	H14	110.673	C4	C6	H15	110.616
C4	C6	H16	110.616	C5	C3	H7	111.183
C5	C3	H8	111.183	C6	C4	H9	111.183
C6	C4	H10	111.183	H7	C3	H8	105.428
H9	C4	H10	105.428	H11	C5	H12	108.681
H11	C5	H13	108.681	H12	C5	H13	107.482
H14	C6	H15	108.681	H14	C6	H16	108.681
H15	C6	H16	107.482

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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