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	hartrees
Energy at 0K	-271.892831
Energy at 298.15K
HF Energy	-271.892831
Nuclear repulsion energy	238.929370

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3103	3002	31.49
2	A₁	3043	2944	1.41
3	A₁	3017	2919	25.85
4	A₁	1776	1719	135.93
5	A₁	1500	1452	7.05
6	A₁	1463	1415	19.99
7	A₁	1418	1372	8.23
8	A₁	1358	1314	7.08
9	A₁	1114	1078	2.99
10	A₁	1020	987	1.25
11	A₁	779	754	2.34
12	A₁	406	393	0.56
13	A₁	194	187	0.99
14	A₂	3110	3009	0.00
15	A₂	3027	2928	0.00
16	A₂	1492	1443	0.00
17	A₂	1267	1226	0.00
18	A₂	1006	973	0.00
19	A₂	711	688	0.00
20	A₂	198	192	0.00
21	A₂	33	32	0.00
22	B₁	3110	3009	44.75
23	B₁	3039	2940	16.53
24	B₁	1492	1444	14.01
25	B₁	1312	1269	0.40
26	B₁	1143	1106	0.05
27	B₁	824	798	9.22
28	B₁	468	453	0.01
29	B₁	179	173	0.32
30	B₁	68	66	0.35
31	B₂	3103	3002	11.87
32	B₂	3042	2943	47.85
33	B₂	3007	2909	15.52
34	B₂	1500	1452	10.42
35	B₂	1450	1403	2.42
36	B₂	1418	1372	2.37
37	B₂	1384	1339	27.07
38	B₂	1138	1101	60.12
39	B₂	1011	978	12.47
40	B₂	960	928	24.06
41	B₂	621	601	3.28
42	B₂	306	296	11.88

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.288
C2	0.000	0.000	0.077
C3	0.000	1.291	-0.726
C4	0.000	-1.291	-0.726
C5	0.000	2.555	0.122
C6	0.000	-2.555	0.122
H7	0.868	1.265	-1.393
H8	-0.868	1.265	-1.393
H9	-0.868	-1.265	-1.393
H10	0.868	-1.265	-1.393
H11	0.000	3.442	-0.511
H12	-0.877	2.593	0.767
H13	0.877	2.593	0.767
H14	0.000	-3.442	-0.511
H15	0.877	-2.593	0.767
H16	-0.877	-2.593	0.767

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2107	2.3925	2.3925	2.8085	2.8085	3.0892	3.0892	3.0892	3.0892	3.8840	2.7867	2.7867	3.8840	2.7867	2.7867
C2	1.2107		1.5207	1.5207	2.5556	2.5556	2.1253	2.1253	2.1253	2.1253	3.4920	2.8232	2.8232	3.4920	2.8232	2.8232
C3	2.3925	1.5207		2.5820	1.5226	3.9387	1.0950	1.0950	2.7809	2.7809	2.1616	2.1669	2.1669	4.7378	4.2530	4.2530
C4	2.3925	1.5207	2.5820		3.9387	1.5226	2.7809	2.7809	1.0950	1.0950	4.7378	4.2530	4.2530	2.1616	2.1669	2.1669
C5	2.8085	2.5556	1.5226	3.9387		5.1104	2.1711	2.1711	4.2008	4.2008	1.0901	1.0891	1.0891	6.0306	5.2623	5.2623
C6	2.8085	2.5556	3.9387	1.5226	5.1104		4.2008	4.2008	2.1711	2.1711	6.0306	5.2623	5.2623	1.0901	1.0891	1.0891
H7	3.0892	2.1253	1.0950	2.7809	2.1711	4.2008		1.7364	3.0691	2.5307	2.5037	3.0782	2.5358	4.8672	4.4223	4.7541
H8	3.0892	2.1253	1.0950	2.7809	2.1711	4.2008	1.7364		2.5307	3.0691	2.5037	2.5358	3.0782	4.8672	4.7541	4.4223
H9	3.0892	2.1253	2.7809	1.0950	4.2008	2.1711	3.0691	2.5307		1.7364	4.8672	4.4223	4.7541	2.5037	3.0782	2.5358
H10	3.0892	2.1253	2.7809	1.0950	4.2008	2.1711	2.5307	3.0691	1.7364		4.8672	4.7541	4.4223	2.5037	2.5358	3.0782
H11	3.8840	3.4920	2.1616	4.7378	1.0901	6.0306	2.5037	2.5037	4.8672	4.8672		1.7676	1.7676	6.8839	6.2313	6.2313
H12	2.7867	2.8232	2.1669	4.2530	1.0891	5.2623	3.0782	2.5358	4.4223	4.7541	1.7676		1.7538	6.2313	5.4751	5.1867
H13	2.7867	2.8232	2.1669	4.2530	1.0891	5.2623	2.5358	3.0782	4.7541	4.4223	1.7676	1.7538		6.2313	5.1867	5.4751
H14	3.8840	3.4920	4.7378	2.1616	6.0306	1.0901	4.8672	4.8672	2.5037	2.5037	6.8839	6.2313	6.2313		1.7676	1.7676
H15	2.7867	2.8232	4.2530	2.1669	5.2623	1.0891	4.4223	4.7541	3.0782	2.5358	6.2313	5.4751	5.1867	1.7676		1.7538
H16	2.7867	2.8232	4.2530	2.1669	5.2623	1.0891	4.7541	4.4223	2.5358	3.0782	6.2313	5.1867	5.4751	1.7676	1.7538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.901	O1	C2	C4	121.901
C2	C3	C5	114.224	C2	C3	H7	107.572
C2	C3	H8	107.572	C2	C4	C6	114.224
C2	C4	H9	107.572	C2	C4	H10	107.572
C3	C2	C4	116.197	C3	C5	H11	110.566
C3	C5	H12	111.043	C3	C5	H13	111.043
C4	C6	H14	110.566	C4	C6	H15	111.043
C4	C6	H16	111.043	C5	C3	H7	111.029
C5	C3	H8	111.029	C6	C4	H9	111.029
C6	C4	H10	111.029	H7	C3	H8	104.911
H9	C4	H10	104.911	H11	C5	H12	108.411
H11	C5	H13	108.411	H12	C5	H13	107.246
H14	C6	H15	108.411	H14	C6	H16	108.411
H15	C6	H16	107.246

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

using model chemistry: B3LYP/aug-cc-pVTZ

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	-0.769
2	C	0.805
3	C	-0.232
4	C	-0.232
5	C	-0.697
6	C	-0.697
7	H	0.170
8	H	0.170
9	H	0.170
10	H	0.170
11	H	0.181
12	H	0.195
13	H	0.195
14	H	0.181
15	H	0.195
16	H	0.195

<r²>	216.198
(<r²>)^1/2	14.704

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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