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	hartrees
Energy at 0K	-271.715037
Energy at 298.15K
HF Energy	-271.715037
Nuclear repulsion energy	239.793904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3164	23.78
2	A₁	3090	3090	2.87
3	A₁	3067	3067	20.59
4	A₁	1861	1861	132.29
5	A₁	1524	1524	9.50
6	A₁	1485	1485	19.24
7	A₁	1438	1438	16.01
8	A₁	1374	1374	3.78
9	A₁	1134	1134	1.87
10	A₁	1038	1038	2.64
11	A₁	801	801	1.68
12	A₁	414	414	0.54
13	A₁	200	200	0.60
14	A₂	3168	3168	0.00
15	A₂	3089	3089	0.00
16	A₂	1522	1522	0.00
17	A₂	1276	1276	0.00
18	A₂	1016	1016	0.00
19	A₂	715	715	0.00
20	A₂	232	232	0.00
21	A₂	58	58	0.00
22	B₁	3168	3168	37.69
23	B₁	3100	3100	15.35
24	B₁	1522	1522	19.10
25	B₁	1329	1329	0.71
26	B₁	1153	1153	0.09
27	B₁	826	826	10.69
28	B₁	476	476	0.03
29	B₁	214	214	0.29
30	B₁	69	69	0.23
31	B₂	3164	3164	13.90
32	B₂	3090	3090	39.72
33	B₂	3059	3059	9.73
34	B₂	1524	1524	15.16
35	B₂	1473	1473	4.04
36	B₂	1438	1438	0.00
37	B₂	1414	1414	47.39
38	B₂	1155	1155	59.55
39	B₂	1032	1032	9.18
40	B₂	986	986	17.71
41	B₂	638	638	5.12
42	B₂	321	321	13.05

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.265
C2	0.000	0.000	0.061
C3	0.000	1.293	-0.738
C4	0.000	-1.293	-0.738
C5	0.000	2.531	0.145
C6	0.000	-2.531	0.145
H7	0.871	1.278	-1.404
H8	-0.871	1.278	-1.404
H9	-0.871	-1.278	-1.404
H10	0.871	-1.278	-1.404
H11	0.000	3.441	-0.458
H12	-0.877	2.544	0.792
H13	0.877	2.544	0.792
H14	0.000	-3.441	-0.458
H15	0.877	-2.544	0.792
H16	-0.877	-2.544	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2044	2.3845	2.3845	2.7684	2.7684	3.0848	3.0848	3.0848	3.0848	3.8482	2.7327	2.7327	3.8482	2.7327	2.7327
C2	1.2044		1.5198	1.5198	2.5328	2.5328	2.1301	2.1301	2.1301	2.1301	3.4796	2.7889	2.7889	3.4796	2.7889	2.7889
C3	2.3845	1.5198		2.5852	1.5213	3.9247	1.0962	1.0962	2.7948	2.7948	2.1662	2.1630	2.1630	4.7415	4.2230	4.2230
C4	2.3845	1.5198	2.5852		3.9247	1.5213	2.7948	2.7948	1.0962	1.0962	4.7415	4.2230	4.2230	2.1662	2.1630	2.1630
C5	2.7684	2.5328	1.5213	3.9247		5.0629	2.1740	2.1740	4.2036	4.2036	1.0910	1.0904	1.0904	6.0024	5.1915	5.1915
C6	2.7684	2.5328	3.9247	1.5213	5.0629		4.2036	4.2036	2.1740	2.1740	6.0024	5.1915	5.1915	1.0910	1.0904	1.0904
H7	3.0848	2.1301	1.0962	2.7948	2.1740	4.2036		1.7423	3.0938	2.5566	2.5156	3.0790	2.5343	4.8909	4.4082	4.7423
H8	3.0848	2.1301	1.0962	2.7948	2.1740	4.2036	1.7423		2.5566	3.0938	2.5156	2.5343	3.0790	4.8909	4.7423	4.4082
H9	3.0848	2.1301	2.7948	1.0962	4.2036	2.1740	3.0938	2.5566		1.7423	4.8909	4.4082	4.7423	2.5156	3.0790	2.5343
H10	3.0848	2.1301	2.7948	1.0962	4.2036	2.1740	2.5566	3.0938	1.7423		4.8909	4.7423	4.4082	2.5156	2.5343	3.0790
H11	3.8482	3.4796	2.1662	4.7415	1.0910	6.0024	2.5156	2.5156	4.8909	4.8909		1.7710	1.7710	6.8813	6.1768	6.1768
H12	2.7327	2.7889	2.1630	4.2230	1.0904	5.1915	3.0790	2.5343	4.4082	4.7423	1.7710		1.7549	6.1768	5.3827	5.0886
H13	2.7327	2.7889	2.1630	4.2230	1.0904	5.1915	2.5343	3.0790	4.7423	4.4082	1.7710	1.7549		6.1768	5.0886	5.3827
H14	3.8482	3.4796	4.7415	2.1662	6.0024	1.0910	4.8909	4.8909	2.5156	2.5156	6.8813	6.1768	6.1768		1.7710	1.7710
H15	2.7327	2.7889	4.2230	2.1630	5.1915	1.0904	4.4082	4.7423	3.0790	2.5343	6.1768	5.3827	5.0886	1.7710		1.7549
H16	2.7327	2.7889	4.2230	2.1630	5.1915	1.0904	4.7423	4.4082	2.5343	3.0790	6.1768	5.0886	5.3827	1.7710	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.730	O1	C2	C4	121.730
C2	C3	C5	112.789	C2	C3	H7	107.940
C2	C3	H8	107.940	C2	C4	C6	112.789
C2	C4	H9	107.940	C2	C4	H10	107.940
C3	C2	C4	116.541	C3	C5	H11	110.968
C3	C5	H12	110.740	C3	C5	H13	110.740
C4	C6	H14	110.968	C4	C6	H15	110.740
C4	C6	H16	110.740	C5	C3	H7	111.275
C5	C3	H8	111.275	C6	C4	H9	111.275
C6	C4	H10	111.275	H7	C3	H8	105.260
H9	C4	H10	105.260	H11	C5	H12	108.556
H11	C5	H13	108.556	H12	C5	H13	107.161
H14	C6	H15	108.556	H14	C6	H16	108.556
H15	C6	H16	107.161

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

using model chemistry: M06-2X/6-311G*

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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Number	Element	Mulliken
1	O	-0.323
2	C	0.362
3	C	-0.559
4	C	-0.559
5	C	-0.659
6	C	-0.659
7	H	0.248
8	H	0.248
9	H	0.248
10	H	0.248
11	H	0.226
12	H	0.238
13	H	0.238
14	H	0.226
15	H	0.238
16	H	0.238

<r²>	213.793
(<r²>)^1/2	14.622

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

using model chemistry: M06-2X/6-311G*

States and conformations

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