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	hartrees
Energy at 0K	-270.980375
Energy at 298.15K
HF Energy	-270.051720
Nuclear repulsion energy	239.211550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3033	24.59
2	A₁	3134	2944	1.91
3	A₁	3112	2923	26.05
4	A₁	1759	1652	82.14
5	A₁	1546	1452	6.37
6	A₁	1510	1418	16.21
7	A₁	1461	1372	12.05
8	A₁	1390	1306	4.13
9	A₁	1149	1079	1.13
10	A₁	1051	987	2.50
11	A₁	805	756	1.96
12	A₁	418	393	0.36
13	A₁	199	187	0.80
14	A₂	3239	3042	0.00
15	A₂	3152	2960	0.00
16	A₂	1540	1446	0.00
17	A₂	1291	1213	0.00
18	A₂	1022	960	0.00
19	A₂	734	689	0.00
20	A₂	228	214	0.00
21	A₂	44i	41i	0.00
22	B₁	3239	3042	37.24
23	B₁	3161	2969	16.41
24	B₁	1540	1446	14.65
25	B₁	1329	1249	2.06
26	B₁	1168	1097	0.32
27	B₁	838	787	6.37
28	B₁	465	437	0.01
29	B₁	211	198	0.23
30	B₁	60	56	0.29
31	B₂	3229	3033	13.27
32	B₂	3134	2943	45.49
33	B₂	3104	2915	9.18
34	B₂	1546	1452	11.02
35	B₂	1498	1407	1.79
36	B₂	1461	1372	0.11
37	B₂	1430	1343	34.96
38	B₂	1174	1103	49.67
39	B₂	1045	982	10.07
40	B₂	999	938	14.97
41	B₂	632	594	4.18
42	B₂	313	294	11.09

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.293
C2	0.000	0.000	0.063
C3	0.000	1.289	-0.735
C4	0.000	-1.289	-0.735
C5	0.000	2.538	0.131
C6	0.000	-2.538	0.131
H7	0.870	1.268	-1.396
H8	-0.870	1.268	-1.396
H9	-0.870	-1.268	-1.396
H10	0.870	-1.268	-1.396
H11	0.000	3.431	-0.491
H12	-0.877	2.561	0.773
H13	0.877	2.561	0.773
H14	0.000	-3.431	-0.491
H15	0.877	-2.561	0.773
H16	-0.877	-2.561	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2303	2.4026	2.4026	2.7909	2.7909	3.0976	3.0976	3.0976	3.0976	3.8669	2.7564	2.7564	3.8669	2.7564	2.7564
C2	1.2303		1.5156	1.5156	2.5385	2.5385	2.1195	2.1195	2.1195	2.1195	3.4754	2.7988	2.7988	3.4754	2.7988	2.7988
C3	2.4026	1.5156		2.5781	1.5193	3.9233	1.0935	1.0935	2.7806	2.7806	2.1559	2.1589	2.1589	4.7264	4.2268	4.2268
C4	2.4026	1.5156	2.5781		3.9233	1.5193	2.7806	2.7806	1.0935	1.0935	4.7264	4.2268	4.2268	2.1559	2.1589	2.1589
C5	2.7909	2.5385	1.5193	3.9233		5.0752	2.1686	2.1686	4.1916	4.1916	1.0884	1.0872	1.0872	6.0010	5.2132	5.2132
C6	2.7909	2.5385	3.9233	1.5193	5.0752		4.1916	4.1916	2.1686	2.1686	6.0010	5.2132	5.2132	1.0884	1.0872	1.0872
H7	3.0976	2.1195	1.0935	2.7806	2.1686	4.1916		1.7410	3.0754	2.5352	2.5016	3.0713	2.5258	4.8636	4.4006	4.7348
H8	3.0976	2.1195	1.0935	2.7806	2.1686	4.1916	1.7410		2.5352	3.0754	2.5016	2.5258	3.0713	4.8636	4.7348	4.4006
H9	3.0976	2.1195	2.7806	1.0935	4.1916	2.1686	3.0754	2.5352		1.7410	4.8636	4.4006	4.7348	2.5016	3.0713	2.5258
H10	3.0976	2.1195	2.7806	1.0935	4.1916	2.1686	2.5352	3.0754	1.7410		4.8636	4.7348	4.4006	2.5016	2.5258	3.0713
H11	3.8669	3.4754	2.1559	4.7264	1.0884	6.0010	2.5016	2.5016	4.8636	4.8636		1.7673	1.7673	6.8621	6.1864	6.1864
H12	2.7564	2.7988	2.1589	4.2268	1.0872	5.2132	3.0713	2.5258	4.4006	4.7348	1.7673		1.7539	6.1864	5.4141	5.1221
H13	2.7564	2.7988	2.1589	4.2268	1.0872	5.2132	2.5258	3.0713	4.7348	4.4006	1.7673	1.7539		6.1864	5.1221	5.4141
H14	3.8669	3.4754	4.7264	2.1559	6.0010	1.0884	4.8636	4.8636	2.5016	2.5016	6.8621	6.1864	6.1864		1.7673	1.7673
H15	2.7564	2.7988	4.2268	2.1589	5.2132	1.0872	4.4006	4.7348	3.0713	2.5258	6.1864	5.4141	5.1221	1.7673		1.7539
H16	2.7564	2.7988	4.2268	2.1589	5.2132	1.0872	4.7348	4.4006	2.5258	3.0713	6.1864	5.1221	5.4141	1.7673	1.7539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.733	O1	C2	C4	121.733
C2	C3	C5	113.533	C2	C3	H7	107.548
C2	C3	H8	107.548	C2	C4	C6	113.533
C2	C4	H9	107.548	C2	C4	H10	107.548
C3	C2	C4	116.534	C3	C5	H11	110.436
C3	C5	H12	110.751	C3	C5	H13	110.751
C4	C6	H14	110.436	C4	C6	H15	110.751
C4	C6	H16	110.751	C5	C3	H7	111.149
C5	C3	H8	111.149	C6	C4	H9	111.149
C6	C4	H10	111.149	H7	C3	H8	105.504
H9	C4	H10	105.504	H11	C5	H12	108.645
H11	C5	H13	108.645	H12	C5	H13	107.524
H14	C6	H15	108.645	H14	C6	H16	108.645
H15	C6	H16	107.524

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

using model chemistry: MP2=FULL/6-31+G**

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=FULL/6-31+G**

States and conformations

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