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	hartrees
Energy at 0K	-271.520034
Energy at 298.15K
HF Energy	-271.520034
Nuclear repulsion energy	237.904919

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3025	26.15
2	A₁	2987	2954	2.58
3	A₁	2959	2925	23.58
4	A₁	1724	1705	114.23
5	A₁	1451	1435	7.56
6	A₁	1411	1395	20.93
7	A₁	1367	1352	12.81
8	A₁	1300	1286	10.57
9	A₁	1086	1074	1.65
10	A₁	1000	989	2.38
11	A₁	762	753	3.33
12	A₁	400	395	0.47
13	A₁	189	187	0.74
14	A₂	3062	3028	0.00
15	A₂	2976	2943	0.00
16	A₂	1443	1427	0.00
17	A₂	1219	1205	0.00
18	A₂	966	955	0.00
19	A₂	685	678	0.00
20	A₂	189	187	0.00
21	A₂	21i	21i	0.00
22	B₁	3063	3029	38.91
23	B₁	2987	2954	15.01
24	B₁	1443	1427	17.24
25	B₁	1263	1249	0.96
26	B₁	1098	1086	0.36
27	B₁	798	790	10.93
28	B₁	451	446	0.23
29	B₁	169	167	0.27
30	B₁	65	65	0.23
31	B₂	3059	3025	11.48
32	B₂	2987	2954	43.65
33	B₂	2949	2916	15.50
34	B₂	1451	1435	12.62
35	B₂	1396	1380	2.65
36	B₂	1367	1352	4.82
37	B₂	1330	1316	37.05
38	B₂	1105	1093	55.16
39	B₂	975	964	12.58
40	B₂	950	939	27.65
41	B₂	605	598	0.99
42	B₂	298	295	12.02

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.297
C2	0.000	0.000	0.075
C3	0.000	1.295	-0.731
C4	0.000	-1.295	-0.731
C5	0.000	2.558	0.124
C6	0.000	-2.558	0.124
H7	0.875	1.269	-1.405
H8	-0.875	1.269	-1.405
H9	-0.875	-1.269	-1.405
H10	0.875	-1.269	-1.405
H11	0.000	3.457	-0.509
H12	-0.883	2.592	0.776
H13	0.883	2.592	0.776
H14	0.000	-3.457	-0.509
H15	0.883	-2.592	0.776
H16	-0.883	-2.592	0.776

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2217	2.4063	2.4063	2.8141	2.8141	3.1112	3.1112	3.1112	3.1112	3.9000	2.7872	2.7872	3.9000	2.7872	2.7872
C2	1.2217		1.5257	1.5257	2.5583	2.5583	2.1375	2.1375	2.1375	2.1375	3.5058	2.8261	2.8261	3.5058	2.8261	2.8261
C3	2.4063	1.5257		2.5904	1.5247	3.9467	1.1049	1.1049	2.7923	2.7923	2.1730	2.1751	2.1751	4.7572	4.2611	4.2611
C4	2.4063	1.5257	2.5904		3.9467	1.5247	2.7923	2.7923	1.1049	1.1049	4.7572	4.2611	4.2611	2.1730	2.1751	2.1751
C5	2.8141	2.5583	1.5247	3.9467		5.1156	2.1826	2.1826	4.2132	4.2132	1.0991	1.0985	1.0985	6.0478	5.2651	5.2651
C6	2.8141	2.5583	3.9467	1.5247	5.1156		4.2132	4.2132	2.1826	2.1826	6.0478	5.2651	5.2651	1.0991	1.0985	1.0985
H7	3.1112	2.1375	1.1049	2.7923	2.1826	4.2132		1.7497	3.0833	2.5387	2.5208	3.0979	2.5506	4.8894	4.4344	4.7702
H8	3.1112	2.1375	1.1049	2.7923	2.1826	4.2132	1.7497		2.5387	3.0833	2.5208	2.5506	3.0979	4.8894	4.7702	4.4344
H9	3.1112	2.1375	2.7923	1.1049	4.2132	2.1826	3.0833	2.5387		1.7497	4.8894	4.4344	4.7702	2.5208	3.0979	2.5506
H10	3.1112	2.1375	2.7923	1.1049	4.2132	2.1826	2.5387	3.0833	1.7497		4.8894	4.7702	4.4344	2.5208	2.5506	3.0979
H11	3.9000	3.5058	2.1730	4.7572	1.0991	6.0478	2.5208	2.5208	4.8894	4.8894		1.7829	1.7829	6.9137	6.2460	6.2460
H12	2.7872	2.8261	2.1751	4.2611	1.0985	5.2651	3.0979	2.5506	4.4344	4.7702	1.7829		1.7668	6.2460	5.4760	5.1831
H13	2.7872	2.8261	2.1751	4.2611	1.0985	5.2651	2.5506	3.0979	4.7702	4.4344	1.7829	1.7668		6.2460	5.1831	5.4760
H14	3.9000	3.5058	4.7572	2.1730	6.0478	1.0991	4.8894	4.8894	2.5208	2.5208	6.9137	6.2460	6.2460		1.7829	1.7829
H15	2.7872	2.8261	4.2611	2.1751	5.2651	1.0985	4.4344	4.7702	3.0979	2.5506	6.2460	5.4760	5.1831	1.7829		1.7668
H16	2.7872	2.8261	4.2611	2.1751	5.2651	1.0985	4.7702	4.4344	2.5506	3.0979	6.2460	5.1831	5.4760	1.7829	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.903	O1	C2	C4	121.903
C2	C3	C5	114.001	C2	C3	H7	107.620
C2	C3	H8	107.620	C2	C4	C6	114.001
C2	C4	H9	107.620	C2	C4	H10	107.620
C3	C2	C4	116.194	C3	C5	H11	110.783
C3	C5	H12	110.987	C3	C5	H13	110.987
C4	C6	H14	110.783	C4	C6	H15	110.987
C4	C6	H16	110.987	C5	C3	H7	111.194
C5	C3	H8	111.194	C6	C4	H9	111.194
C6	C4	H10	111.194	H7	C3	H8	104.703
H9	C4	H10	104.703	H11	C5	H12	108.442
H11	C5	H13	108.442	H12	C5	H13	107.070
H14	C6	H15	108.442	H14	C6	H16	108.442
H15	C6	H16	107.070

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

using model chemistry: PBEPBE/TZVP

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	-0.230
2	C	0.065
3	C	-0.212
4	C	-0.212
5	C	-0.348
6	C	-0.348
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132
11	H	0.122
12	H	0.128
13	H	0.128
14	H	0.122
15	H	0.128
16	H	0.128

<r²>	217.228
(<r²>)^1/2	14.739

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

using model chemistry: PBEPBE/TZVP

States and conformations

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