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	hartrees
Energy at 0K	-270.159125
Energy at 298.15K
HF Energy	-270.159125
Nuclear repulsion energy	238.940364

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	3016	14.95
2	A₁	3115	2951	0.95
3	A₁	3102	2938	9.22
4	A₁	1785	1691	60.29
5	A₁	1569	1487	8.59
6	A₁	1525	1445	28.24
7	A₁	1487	1409	13.67
8	A₁	1396	1323	8.71
9	A₁	1145	1085	4.89
10	A₁	1040	985	2.55
11	A₁	800	758	1.52
12	A₁	431	408	0.29
13	A₁	214	203	0.45
14	A₂	3194	3025	0.00
15	A₂	3125	2960	0.00
16	A₂	1573	1490	0.00
17	A₂	1315	1246	0.00
18	A₂	1071	1015	0.00
19	A₂	762	722	0.00
20	A₂	247	234	0.00
21	A₂	122	115	0.00
22	B₁	3194	3026	23.86
23	B₁	3135	2970	6.08
24	B₁	1574	1491	19.11
25	B₁	1362	1291	0.81
26	B₁	1186	1123	0.72
27	B₁	869	823	16.67
28	B₁	504	477	0.55
29	B₁	225	213	0.18
30	B₁	94	89	0.16
31	B₂	3184	3016	6.34
32	B₂	3115	2951	27.05
33	B₂	3095	2931	9.40
34	B₂	1569	1486	11.83
35	B₂	1516	1436	3.68
36	B₂	1488	1409	16.14
37	B₂	1408	1334	38.32
38	B₂	1164	1103	77.58
39	B₂	1067	1011	1.26
40	B₂	978	926	17.28
41	B₂	648	614	2.98
42	B₂	342	324	18.58

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.275
C2	0.000	0.000	0.045
C3	0.000	1.293	-0.761
C4	0.000	-1.293	-0.761
C5	0.000	2.520	0.161
C6	0.000	-2.520	0.161
H7	0.881	1.289	-1.416
H8	-0.881	1.289	-1.416
H9	-0.881	-1.289	-1.416
H10	0.881	-1.289	-1.416
H11	0.000	3.445	-0.420
H12	-0.881	2.503	0.807
H13	0.881	2.503	0.807
H14	0.000	-3.445	-0.420
H15	0.881	-2.503	0.807
H16	-0.881	-2.503	0.807

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2304	2.4121	2.4121	2.7551	2.7551	3.1118	3.1118	3.1118	3.1118	3.8396	2.6948	2.6948	3.8396	2.6948	2.6948
C2	1.2304		1.5236	1.5236	2.5224	2.5224	2.1385	2.1385	2.1385	2.1385	3.4761	2.7612	2.7612	3.4761	2.7612	2.7612
C3	2.4121	1.5236		2.5863	1.5343	3.9227	1.0981	1.0981	2.8061	2.8061	2.1784	2.1679	2.1679	4.7502	4.2010	4.2010
C4	2.4121	1.5236	2.5863		3.9227	1.5343	2.8061	2.8061	1.0981	1.0981	4.7502	4.2010	4.2010	2.1784	2.1679	2.1679
C5	2.7551	2.5224	1.5343	3.9227		5.0394	2.1860	2.1860	4.2157	4.2157	1.0927	1.0929	1.0929	5.9928	5.1404	5.1404
C6	2.7551	2.5224	3.9227	1.5343	5.0394		4.2157	4.2157	2.1860	2.1860	5.9928	5.1404	5.1404	1.0927	1.0929	1.0929
H7	3.1118	2.1385	1.0981	2.8061	2.1860	4.2157		1.7618	3.1228	2.5783	2.5327	3.0860	2.5335	4.9171	4.3962	4.7362
H8	3.1118	2.1385	1.0981	2.8061	2.1860	4.2157	1.7618		2.5783	3.1228	2.5327	2.5335	3.0860	4.9171	4.7362	4.3962
H9	3.1118	2.1385	2.8061	1.0981	4.2157	2.1860	3.1228	2.5783		1.7618	4.9171	4.3962	4.7362	2.5327	3.0860	2.5335
H10	3.1118	2.1385	2.8061	1.0981	4.2157	2.1860	2.5783	3.1228	1.7618		4.9171	4.7362	4.3962	2.5327	2.5335	3.0860
H11	3.8396	3.4761	2.1784	4.7502	1.0927	5.9928	2.5327	2.5327	4.9171	4.9171		1.7806	1.7806	6.8896	6.1370	6.1370
H12	2.6948	2.7612	2.1679	4.2010	1.0929	5.1404	3.0860	2.5335	4.3962	4.7362	1.7806		1.7625	6.1370	5.3076	5.0065
H13	2.6948	2.7612	2.1679	4.2010	1.0929	5.1404	2.5335	3.0860	4.7362	4.3962	1.7806	1.7625		6.1370	5.0065	5.3076
H14	3.8396	3.4761	4.7502	2.1784	5.9928	1.0927	4.9171	4.9171	2.5327	2.5327	6.8896	6.1370	6.1370		1.7806	1.7806
H15	2.6948	2.7612	4.2010	2.1679	5.1404	1.0929	4.3962	4.7362	3.0860	2.5335	6.1370	5.3076	5.0065	1.7806		1.7625
H16	2.6948	2.7612	4.2010	2.1679	5.1404	1.0929	4.7362	4.3962	2.5335	3.0860	6.1370	5.0065	5.3076	1.7806	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.925	O1	C2	C4	121.925
C2	C3	C5	111.148	C2	C3	H7	108.216
C2	C3	H8	108.216	C2	C4	C6	111.148
C2	C4	H9	108.216	C2	C4	H10	108.216
C3	C2	C4	116.151	C3	C5	H11	110.917
C3	C5	H12	110.071	C3	C5	H13	110.071
C4	C6	H14	110.917	C4	C6	H15	110.071
C4	C6	H16	110.071	C5	C3	H7	111.198
C5	C3	H8	111.198	C6	C4	H9	111.198
C6	C4	H10	111.198	H7	C3	H8	106.687
H9	C4	H10	106.687	H11	C5	H12	109.114
H11	C5	H13	109.114	H12	C5	H13	107.477
H14	C6	H15	109.114	H14	C6	H16	109.114
H15	C6	H16	107.477

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

using model chemistry: M06-2X/3-21G*

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	-0.451
2	C	0.444
3	C	-0.505
4	C	-0.505
5	C	-0.557
6	C	-0.557
7	H	0.223
8	H	0.223
9	H	0.223
10	H	0.223
11	H	0.193
12	H	0.213
13	H	0.213
14	H	0.193
15	H	0.213
16	H	0.213

<r²>	213.163
(<r²>)^1/2	14.600

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

using model chemistry: M06-2X/3-21G*

States and conformations

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