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	hartrees
Energy at 0K
Energy at 298.15K	-0.097554
HF Energy	-0.097554
Nuclear repulsion energy	157.752124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3012	1.51
2	A₁	3091	2947	9.48
3	A₁	3067	2925	0.36
4	A₁	2063	1967	191.32
5	A₁	1437	1370	0.72
6	A₁	1407	1342	1.88
7	A₁	1392	1328	2.82
8	A₁	1379	1314	11.43
9	A₁	1252	1194	1.45
10	A₁	1140	1087	1.57
11	A₁	924	881	1.31
12	A₁	437	417	0.10
13	A₁	201	192	0.31
14	A₂	3064	2922	0.00
15	A₂	3014	2874	0.00
16	A₂	1383	1319	0.00
17	A₂	1188	1132	0.00
18	A₂	1027	980	0.00
19	A₂	784	747	0.00
20	A₂	136	129	0.00
21	A₂	32i	30i	0.00
22	B₁	3064	2922	10.42
23	B₁	3015	2875	7.24
24	B₁	1383	1319	2.14
25	B₁	1212	1156	0.42
26	B₁	1141	1088	0.45
27	B₁	875	834	14.08
28	B₁	484	461	0.08
29	B₁	124	119	0.05
30	B₁	31	29	0.16
31	B₂	3159	3012	0.20
32	B₂	3089	2945	1.39
33	B₂	3067	2924	0.01
34	B₂	1452	1384	55.68
35	B₂	1433	1366	2.20
36	B₂	1393	1328	0.77
37	B₂	1380	1316	0.06
38	B₂	1236	1178	12.72
39	B₂	1222	1165	5.09
40	B₂	1059	1010	17.58
41	B₂	642	612	15.10
42	B₂	309	295	8.56

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.318
C2	0.000	0.000	0.084
C3	0.000	1.263	-0.733
C4	0.000	-1.263	-0.733
C5	0.000	2.509	0.112
C6	0.000	-2.509	0.112
H7	0.905	1.250	-1.398
H8	-0.905	1.250	-1.398
H9	-0.905	-1.250	-1.398
H10	0.905	-1.250	-1.398
H11	0.000	3.416	-0.539
H12	-0.903	2.535	0.769
H13	0.903	2.535	0.769
H14	0.000	-3.416	-0.539
H15	0.903	-2.535	0.769
H16	-0.903	-2.535	0.769

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2341	2.4088	2.4088	2.7843	2.7843	3.1241	3.1241	3.1241	3.1241	3.8884	2.7468	2.7468	3.8884	2.7468	2.7468
C2	1.2341		1.5042	1.5042	2.5094	2.5094	2.1395	2.1395	2.1395	2.1395	3.4727	2.7769	2.7769	3.4727	2.7769	2.7769
C3	2.4088	1.5042		2.5256	1.5057	3.8655	1.1229	1.1229	2.7519	2.7519	2.1624	2.1655	2.1655	4.6832	4.1828	4.1828
C4	2.4088	1.5042	2.5256		3.8655	1.5057	2.7519	2.7519	1.1229	1.1229	4.6832	4.1828	4.1828	2.1624	2.1655	2.1655
C5	2.7843	2.5094	1.5057	3.8655		5.0186	2.1644	2.1644	4.1507	4.1507	1.1161	1.1170	1.1170	5.9613	5.1667	5.1667
C6	2.7843	2.5094	3.8655	1.5057	5.0186		4.1507	4.1507	2.1644	2.1644	5.9613	5.1667	5.1667	1.1161	1.1170	1.1170
H7	3.1241	2.1395	1.1229	2.7519	2.1644	4.1507		1.8090	3.0853	2.4994	2.5004	3.1008	2.5196	4.8301	4.3614	4.7211
H8	3.1241	2.1395	1.1229	2.7519	2.1644	4.1507	1.8090		2.4994	3.0853	2.5004	2.5196	3.1008	4.8301	4.7211	4.3614
H9	3.1241	2.1395	2.7519	1.1229	4.1507	2.1644	3.0853	2.4994		1.8090	4.8301	4.3614	4.7211	2.5004	3.1008	2.5196
H10	3.1241	2.1395	2.7519	1.1229	4.1507	2.1644	2.4994	3.0853	1.8090		4.8301	4.7211	4.3614	2.5004	2.5196	3.1008
H11	3.8884	3.4727	2.1624	4.6832	1.1161	5.9613	2.5004	2.5004	4.8301	4.8301		1.8167	1.8167	6.8328	6.1601	6.1601
H12	2.7468	2.7769	2.1655	4.1828	1.1170	5.1667	3.1008	2.5196	4.3614	4.7211	1.8167		1.8059	6.1601	5.3826	5.0706
H13	2.7468	2.7769	2.1655	4.1828	1.1170	5.1667	2.5196	3.1008	4.7211	4.3614	1.8167	1.8059		6.1601	5.0706	5.3826
H14	3.8884	3.4727	4.6832	2.1624	5.9613	1.1161	4.8301	4.8301	2.5004	2.5004	6.8328	6.1601	6.1601		1.8167	1.8167
H15	2.7468	2.7769	4.1828	2.1655	5.1667	1.1170	4.3614	4.7211	3.1008	2.5196	6.1601	5.3826	5.0706	1.8167		1.8059
H16	2.7468	2.7769	4.1828	2.1655	5.1667	1.1170	4.7211	4.3614	2.5196	3.1008	6.1601	5.0706	5.3826	1.8167	1.8059

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.910	O1	C2	C4	122.910
C2	C3	C5	112.967	C2	C3	H7	108.186
C2	C3	H8	108.186	C2	C4	C6	112.967
C2	C4	H9	108.186	C2	C4	H10	108.186
C3	C2	C4	114.180	C3	C5	H11	110.242
C3	C5	H12	110.439	C3	C5	H13	110.439
C4	C6	H14	110.242	C4	C6	H15	110.439
C4	C6	H16	110.439	C5	C3	H7	110.000
C5	C3	H8	110.000	C6	C4	H9	110.000
C6	C4	H10	110.000	H7	C3	H8	107.319
H9	C4	H10	107.319	H11	C5	H12	108.891
H11	C5	H13	108.891	H12	C5	H13	107.881
H14	C6	H15	108.891	H14	C6	H16	108.891
H15	C6	H16	107.881

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

using model chemistry: AM1

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: AM1

States and conformations

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