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	hartrees
Energy at 0K	-268.267959
Energy at 298.15K
HF Energy	-268.267959
Nuclear repulsion energy	235.257378

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3528	3116	0.56
2	A₁	3369	2975	0.51
3	A₁	3357	2964	0.35
4	A₁	1906	1683	22.43
5	A₁	1690	1492	7.79
6	A₁	1656	1463	4.34
7	A₁	1581	1396	3.10
8	A₁	1470	1298	0.25
9	A₁	1209	1068	1.36
10	A₁	1100	972	1.75
11	A₁	831	733	3.28
12	A₁	402	355	0.00
13	A₁	171	151	0.28
14	A₂	3531	3118	0.00
15	A₂	3468	3063	0.00
16	A₂	1683	1486	0.00
17	A₂	1377	1216	0.00
18	A₂	1101	972	0.00
19	A₂	798	704	0.00
20	A₂	182	161	0.00
21	A₂	40	36	0.00
22	B₁	3531	3118	1.04
23	B₁	3471	3065	0.42
24	B₁	1683	1486	7.16
25	B₁	1396	1232	0.02
26	B₁	1216	1074	0.03
27	B₁	877	774	15.02
28	B₁	476	420	0.21
29	B₁	154	136	0.02
30	B₁	56	49	0.06
31	B₂	3528	3116	0.26
32	B₂	3366	2972	6.00
33	B₂	3357	2964	1.93
34	B₂	1690	1492	3.37
35	B₂	1652	1459	0.30
36	B₂	1580	1395	0.01
37	B₂	1494	1319	8.62
38	B₂	1215	1072	55.82
39	B₂	1111	981	6.80
40	B₂	1049	927	26.94
41	B₂	631	557	3.25
42	B₂	268	237	3.94

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.338
C2	0.000	0.000	0.094
C3	0.000	1.309	-0.755
C4	0.000	-1.309	-0.755
C5	0.000	2.577	0.118
C6	0.000	-2.577	0.118
H7	0.884	1.294	-1.412
H8	-0.884	1.294	-1.412
H9	-0.884	-1.294	-1.412
H10	0.884	-1.294	-1.412
H11	0.000	3.477	-0.509
H12	-0.887	2.601	0.762
H13	0.887	2.601	0.762
H14	0.000	-3.477	-0.509
H15	0.887	-2.601	0.762
H16	-0.887	-2.601	0.762

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2444	2.4692	2.4692	2.8515	2.8515	3.1655	3.1655	3.1655	3.1655	3.9377	2.8075	2.8075	3.9377	2.8075	2.8075
C2	1.2444		1.5603	1.5603	2.5771	2.5771	2.1733	2.1733	2.1733	2.1733	3.5294	2.8278	2.8278	3.5294	2.8278	2.8278
C3	2.4692	1.5603		2.6179	1.5396	3.9828	1.1014	1.1014	2.8259	2.8259	2.1825	2.1812	2.1812	4.7928	4.2864	4.2864
C4	2.4692	1.5603	2.6179		3.9828	1.5396	2.8259	2.8259	1.1014	1.1014	4.7928	4.2864	4.2864	2.1825	2.1812	2.1812
C5	2.8515	2.5771	1.5396	3.9828		5.1540	2.1839	2.1839	4.2548	4.2548	1.0971	1.0966	1.0966	6.0868	5.2924	5.2924
C6	2.8515	2.5771	3.9828	1.5396	5.1540		4.2548	4.2548	2.1839	2.1839	6.0868	5.2924	5.2924	1.0971	1.0966	1.0966
H7	3.1655	2.1733	1.1014	2.8259	2.1839	4.2548		1.7678	3.1334	2.5870	2.5233	3.0939	2.5369	4.9356	4.4600	4.7987
H8	3.1655	2.1733	1.1014	2.8259	2.1839	4.2548	1.7678		2.5870	3.1334	2.5233	2.5369	3.0939	4.9356	4.7987	4.4600
H9	3.1655	2.1733	2.8259	1.1014	4.2548	2.1839	3.1334	2.5870		1.7678	4.9356	4.4600	4.7987	2.5233	3.0939	2.5369
H10	3.1655	2.1733	2.8259	1.1014	4.2548	2.1839	2.5870	3.1334	1.7678		4.9356	4.7987	4.4600	2.5233	2.5369	3.0939
H11	3.9377	3.5294	2.1825	4.7928	1.0971	6.0868	2.5233	2.5233	4.9356	4.9356		1.7808	1.7808	6.9550	6.2726	6.2726
H12	2.8075	2.8278	2.1812	4.2864	1.0966	5.2924	3.0939	2.5369	4.4600	4.7987	1.7808		1.7743	6.2726	5.4954	5.2012
H13	2.8075	2.8278	2.1812	4.2864	1.0966	5.2924	2.5369	3.0939	4.7987	4.4600	1.7808	1.7743		6.2726	5.2012	5.4954
H14	3.9377	3.5294	4.7928	2.1825	6.0868	1.0971	4.9356	4.9356	2.5233	2.5233	6.9550	6.2726	6.2726		1.7808	1.7808
H15	2.8075	2.8278	4.2864	2.1812	5.2924	1.0966	4.4600	4.7987	3.0939	2.5369	6.2726	5.4954	5.2012	1.7808		1.7743
H16	2.8075	2.8278	4.2864	2.1812	5.2924	1.0966	4.7987	4.4600	2.5369	3.0939	6.2726	5.2012	5.4954	1.7808	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.975	O1	C2	C4	122.975
C2	C3	C5	112.478	C2	C3	H7	108.234
C2	C3	H8	108.234	C2	C4	C6	112.478
C2	C4	H9	108.234	C2	C4	H10	108.234
C3	C2	C4	114.050	C3	C5	H11	110.616
C3	C5	H12	110.540	C3	C5	H13	110.540
C4	C6	H14	110.616	C4	C6	H15	110.540
C4	C6	H16	110.540	C5	C3	H7	110.473
C5	C3	H8	110.473	C6	C4	H9	110.473
C6	C4	H10	110.473	H7	C3	H8	106.743
H9	C4	H10	106.743	H11	C5	H12	108.539
H11	C5	H13	108.539	H12	C5	H13	107.987
H14	C6	H15	108.539	H14	C6	H16	108.539
H15	C6	H16	107.987

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

using model chemistry: B1B95/STO-3G

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	-0.189
2	C	0.157
3	C	-0.159
4	C	-0.159
5	C	-0.227
6	C	-0.227
7	H	0.081
8	H	0.081
9	H	0.081
10	H	0.081
11	H	0.077
12	H	0.082
13	H	0.082
14	H	0.077
15	H	0.082
16	H	0.082

<r²>	218.782
(<r²>)^1/2	14.791

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

using model chemistry: B1B95/STO-3G

States and conformations

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