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	hartrees
Energy at 0K	-271.744326
Energy at 298.15K
HF Energy	-271.744326
Nuclear repulsion energy	236.380567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3144	3022	47.21
2	A₁	3056	2938	0.76
3	A₁	3034	2917	37.97
4	A₁	1694	1628	92.40
5	A₁	1522	1463	16.40
6	A₁	1490	1432	37.15
7	A₁	1443	1388	15.26
8	A₁	1363	1310	7.55
9	A₁	1125	1082	4.09
10	A₁	1041	1001	6.74
11	A₁	783	753	2.64
12	A₁	406	390	0.29
13	A₁	194	186	0.99
14	A₂	3154	3032	0.00
15	A₂	3063	2945	0.00
16	A₂	1512	1454	0.00
17	A₂	1266	1217	0.00
18	A₂	1022	983	0.00
19	A₂	733	705	0.00
20	A₂	183	176	0.00
21	A₂	35i	34i	0.00
22	B₁	3155	3033	79.03
23	B₁	3076	2957	29.56
24	B₁	1513	1454	22.31
25	B₁	1307	1257	1.13
26	B₁	1156	1111	0.59
27	B₁	835	803	21.82
28	B₁	462	444	0.31
29	B₁	163	157	0.37
30	B₁	61	58	0.34
31	B₂	3143	3022	22.44
32	B₂	3055	2937	53.94
33	B₂	3024	2907	17.91
34	B₂	1522	1463	12.50
35	B₂	1481	1424	0.92
36	B₂	1444	1388	18.65
37	B₂	1388	1334	40.85
38	B₂	1153	1109	54.54
39	B₂	1043	1003	0.54
40	B₂	972	935	25.43
41	B₂	620	596	3.74
42	B₂	304	293	12.84

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.317
C2	0.000	0.000	0.068
C3	0.000	1.301	-0.740
C4	0.000	-1.301	-0.740
C5	0.000	2.573	0.124
C6	0.000	-2.573	0.124
H7	0.876	1.284	-1.408
H8	-0.876	1.284	-1.408
H9	-0.876	-1.284	-1.408
H10	0.876	-1.284	-1.408
H11	0.000	3.469	-0.509
H12	-0.882	2.604	0.774
H13	0.882	2.604	0.774
H14	0.000	-3.469	-0.509
H15	0.882	-2.604	0.774
H16	-0.882	-2.604	0.774

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2485	2.4339	2.4339	2.8357	2.8357	3.1366	3.1366	3.1366	3.1366	3.9201	2.8023	2.8023	3.9201	2.8023	2.8023
C2	1.2485		1.5318	1.5318	2.5733	2.5733	2.1435	2.1435	2.1435	2.1435	3.5168	2.8384	2.8384	3.5168	2.8384	2.8384
C3	2.4339	1.5318		2.6022	1.5375	3.9691	1.1017	1.1017	2.8100	2.8100	2.1804	2.1835	2.1835	4.7759	4.2802	4.2802
C4	2.4339	1.5318	2.6022		3.9691	1.5375	2.8100	2.8100	1.1017	1.1017	4.7759	4.2802	4.2802	2.1804	2.1835	2.1835
C5	2.8357	2.5733	1.5375	3.9691		5.1454	2.1852	2.1852	4.2412	4.2412	1.0973	1.0957	1.0957	6.0749	5.2913	5.2913
C6	2.8357	2.5733	3.9691	1.5375	5.1454		4.2412	4.2412	2.1852	2.1852	6.0749	5.2913	5.2913	1.0973	1.0957	1.0957
H7	3.1366	2.1435	1.1017	2.8100	2.1852	4.2412		1.7527	3.1090	2.5679	2.5202	3.0972	2.5499	4.9161	4.4583	4.7923
H8	3.1366	2.1435	1.1017	2.8100	2.1852	4.2412	1.7527		2.5679	3.1090	2.5202	2.5499	3.0972	4.9161	4.7923	4.4583
H9	3.1366	2.1435	2.8100	1.1017	4.2412	2.1852	3.1090	2.5679		1.7527	4.9161	4.4583	4.7923	2.5202	3.0972	2.5499
H10	3.1366	2.1435	2.8100	1.1017	4.2412	2.1852	2.5679	3.1090	1.7527		4.9161	4.7923	4.4583	2.5202	2.5499	3.0972
H11	3.9201	3.5168	2.1804	4.7759	1.0973	6.0749	2.5202	2.5202	4.9161	4.9161		1.7807	1.7807	6.9384	6.2695	6.2695
H12	2.8023	2.8384	2.1835	4.2802	1.0957	5.2913	3.0972	2.5499	4.4583	4.7923	1.7807		1.7632	6.2695	5.4985	5.2081
H13	2.8023	2.8384	2.1835	4.2802	1.0957	5.2913	2.5499	3.0972	4.7923	4.4583	1.7807	1.7632		6.2695	5.2081	5.4985
H14	3.9201	3.5168	4.7759	2.1804	6.0749	1.0973	4.9161	4.9161	2.5202	2.5202	6.9384	6.2695	6.2695		1.7807	1.7807
H15	2.8023	2.8384	4.2802	2.1835	5.2913	1.0957	4.4583	4.7923	3.0972	2.5499	6.2695	5.4985	5.2081	1.7807		1.7632
H16	2.8023	2.8384	4.2802	2.1835	5.2913	1.0957	4.7923	4.4583	2.5499	3.0972	6.2695	5.2081	5.4985	1.7807	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.852	O1	C2	C4	121.852
C2	C3	C5	113.944	C2	C3	H7	107.846
C2	C3	H8	107.846	C2	C4	C6	113.944
C2	C4	H9	107.846	C2	C4	H10	107.846
C3	C2	C4	116.297	C3	C5	H11	110.580
C3	C5	H12	110.923	C3	C5	H13	110.923
C4	C6	H14	110.580	C4	C6	H15	110.923
C4	C6	H16	110.923	C5	C3	H7	110.698
C5	C3	H8	110.698	C6	C4	H9	110.698
C6	C4	H10	110.698	H7	C3	H8	105.397
H9	C4	H10	105.397	H11	C5	H12	108.581
H11	C5	H13	108.581	H12	C5	H13	107.142
H14	C6	H15	108.581	H14	C6	H16	108.581
H15	C6	H16	107.142

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

using model chemistry: B3LYP/SDD

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	-0.249
2	C	0.261
3	C	-0.415
4	C	-0.415
5	C	-0.621
6	C	-0.621
7	H	0.205
8	H	0.205
9	H	0.205
10	H	0.205
11	H	0.192
12	H	0.214
13	H	0.214
14	H	0.192
15	H	0.214
16	H	0.214

<r²>	219.032
(<r²>)^1/2	14.800

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

using model chemistry: B3LYP/SDD

States and conformations

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