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	hartrees
Energy at 0K	-270.503597
Energy at 298.15K
HF Energy	-269.908595
Nuclear repulsion energy	236.125018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3000	33.40
2	A₁	3075	2921	1.74
3	A₁	3045	2893	27.60
4	A₁	1646	1564	21.32
5	A₁	1572	1493	9.22
6	A₁	1545	1468	19.01
7	A₁	1490	1415	6.81
8	A₁	1403	1333	7.73
9	A₁	1144	1087	2.40
10	A₁	1051	998	2.55
11	A₁	793	754	1.40
12	A₁	420	399	0.28
13	A₁	203	192	0.53
14	A₂	3169	3011	0.00
15	A₂	3075	2922	0.00
16	A₂	1569	1491	0.00
17	A₂	1315	1249	0.00
18	A₂	1059	1006	0.00
19	A₂	771	732	0.00
20	A₂	213	203	0.00
21	A₂	44	42	0.00
22	B₁	3169	3011	49.36
23	B₁	3085	2931	24.24
24	B₁	1569	1491	11.69
25	B₁	1343	1276	1.75
26	B₁	1198	1138	0.42
27	B₁	857	814	9.86
28	B₁	476	453	0.03
29	B₁	198	188	0.22
30	B₁	63	60	0.16
31	B₂	3158	3000	15.68
32	B₂	3074	2921	43.76
33	B₂	3038	2886	7.90
34	B₂	1571	1493	7.99
35	B₂	1540	1464	0.60
36	B₂	1490	1416	6.49
37	B₂	1421	1350	23.67
38	B₂	1184	1125	66.01
39	B₂	1074	1021	0.64
40	B₂	982	933	16.50
41	B₂	638	607	4.04
42	B₂	322	306	12.85

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.313
C2	0.000	0.000	0.048
C3	0.000	1.305	-0.749
C4	0.000	-1.305	-0.749
C5	0.000	2.565	0.139
C6	0.000	-2.565	0.139
H7	0.880	1.298	-1.415
H8	-0.880	1.298	-1.415
H9	-0.880	-1.298	-1.415
H10	0.880	-1.298	-1.415
H11	0.000	3.470	-0.483
H12	-0.885	2.584	0.787
H13	0.885	2.584	0.787
H14	0.000	-3.470	-0.483
H15	0.885	-2.584	0.787
H16	-0.885	-2.584	0.787

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2647	2.4401	2.4401	2.8210	2.8210	3.1464	3.1464	3.1464	3.1464	3.9075	2.7813	2.7813	3.9075	2.7813	2.7813
C2	1.2647		1.5293	1.5293	2.5667	2.5667	2.1448	2.1448	2.1448	2.1448	3.5107	2.8291	2.8291	3.5107	2.8291	2.8291
C3	2.4401	1.5293		2.6105	1.5411	3.9708	1.1036	1.1036	2.8279	2.8279	2.1812	2.1850	2.1850	4.7829	4.2736	4.2736
C4	2.4401	1.5293	2.6105		3.9708	1.5411	2.8279	2.8279	1.1036	1.1036	4.7829	4.2736	4.2736	2.1812	2.1850	2.1850
C5	2.8210	2.5667	1.5411	3.9708		5.1301	2.1891	2.1891	4.2561	4.2561	1.0983	1.0969	1.0969	6.0673	5.2642	5.2642
C6	2.8210	2.5667	3.9708	1.5411	5.1301		4.2561	4.2561	2.1891	2.1891	6.0673	5.2642	5.2642	1.0983	1.0969	1.0969
H7	3.1464	2.1448	1.1036	2.8279	2.1891	4.2561		1.7601	3.1371	2.5968	2.5218	3.1004	2.5489	4.9378	4.4626	4.7990
H8	3.1464	2.1448	1.1036	2.8279	2.1891	4.2561	1.7601		2.5968	3.1371	2.5218	2.5489	3.1004	4.9378	4.7990	4.4626
H9	3.1464	2.1448	2.8279	1.1036	4.2561	2.1891	3.1371	2.5968		1.7601	4.9378	4.4626	4.7990	2.5218	3.1004	2.5489
H10	3.1464	2.1448	2.8279	1.1036	4.2561	2.1891	2.5968	3.1371	1.7601		4.9378	4.7990	4.4626	2.5218	2.5489	3.1004
H11	3.9075	3.5107	2.1812	4.7829	1.0983	6.0673	2.5218	2.5218	4.9378	4.9378		1.7836	1.7836	6.9405	6.2486	6.2486
H12	2.7813	2.8291	2.1850	4.2736	1.0969	5.2642	3.1004	2.5489	4.4626	4.7990	1.7836		1.7702	6.2486	5.4621	5.1673
H13	2.7813	2.8291	2.1850	4.2736	1.0969	5.2642	2.5489	3.1004	4.7990	4.4626	1.7836	1.7702		6.2486	5.1673	5.4621
H14	3.9075	3.5107	4.7829	2.1812	6.0673	1.0983	4.9378	4.9378	2.5218	2.5218	6.9405	6.2486	6.2486		1.7836	1.7836
H15	2.7813	2.8291	4.2736	2.1850	5.2642	1.0969	4.4626	4.7990	3.1004	2.5489	6.2486	5.4621	5.1673	1.7836		1.7702
H16	2.7813	2.8291	4.2736	2.1850	5.2642	1.0969	4.7990	4.4626	2.5489	3.1004	6.2486	5.1673	5.4621	1.7836	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.404	O1	C2	C4	121.404
C2	C3	C5	113.429	C2	C3	H7	108.006
C2	C3	H8	108.006	C2	C4	C6	113.429
C2	C4	H9	108.006	C2	C4	H10	108.006
C3	C2	C4	117.191	C3	C5	H11	110.340
C3	C5	H12	110.725	C3	C5	H13	110.725
C4	C6	H14	110.340	C4	C6	H15	110.725
C4	C6	H16	110.725	C5	C3	H7	110.648
C5	C3	H8	110.648	C6	C4	H9	110.648
C6	C4	H10	110.648	H7	C3	H8	105.765
H9	C4	H10	105.765	H11	C5	H12	108.686
H11	C5	H13	108.686	H12	C5	H13	107.597
H14	C6	H15	108.686	H14	C6	H16	108.686
H15	C6	H16	107.597

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

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

States and conformations

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