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	hartrees
Energy at 0K	-271.435971
Energy at 298.15K
HF Energy	-271.435971
Nuclear repulsion energy	237.412975

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	3056	22.79
2	A₁	2989	2972	3.34
3	A₁	2958	2941	27.46
4	A₁	1739	1729	106.70
5	A₁	1422	1414	5.38
6	A₁	1383	1375	11.90
7	A₁	1345	1338	11.23
8	A₁	1288	1281	9.79
9	A₁	1085	1079	0.63
10	A₁	1001	995	2.35
11	A₁	765	760	2.71
12	A₁	401	399	0.45
13	A₁	189	188	0.51
14	A₂	3073	3055	0.00
15	A₂	2980	2963	0.00
16	A₂	1411	1403	0.00
17	A₂	1205	1198	0.00
18	A₂	953	947	0.00
19	A₂	679	675	0.00
20	A₂	193	192	0.00
21	A₂	21	21	0.00
22	B₁	3073	3056	32.59
23	B₁	2991	2973	18.05
24	B₁	1412	1403	13.53
25	B₁	1248	1241	0.48
26	B₁	1084	1078	0.44
27	B₁	794	789	11.46
28	B₁	453	451	0.63
29	B₁	162	161	0.25
30	B₁	67	67	0.15
31	B₂	3073	3055	12.77
32	B₂	2989	2971	41.14
33	B₂	2949	2932	14.83
34	B₂	1422	1414	14.67
35	B₂	1367	1359	1.41
36	B₂	1344	1336	0.20
37	B₂	1330	1322	37.48
38	B₂	1104	1097	55.70
39	B₂	975	970	32.47
40	B₂	956	951	6.96
41	B₂	603	600	2.10
42	B₂	299	297	13.00

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.292
C2	0.000	0.000	0.065
C3	0.000	1.300	-0.736
C4	0.000	-1.300	-0.736
C5	0.000	2.555	0.133
C6	0.000	-2.555	0.133
H7	0.880	1.277	-1.418
H8	-0.880	1.277	-1.418
H9	-0.880	-1.277	-1.418
H10	0.880	-1.277	-1.418
H11	0.000	3.471	-0.490
H12	-0.889	2.578	0.793
H13	0.889	2.578	0.793
H14	0.000	-3.471	-0.490
H15	0.889	-2.578	0.793
H16	-0.889	-2.578	0.793

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2264	2.4086	2.4086	2.8053	2.8053	3.1223	3.1223	3.1223	3.1223	3.9012	2.7727	2.7727	3.9012	2.7727	2.7727
C2	1.2264		1.5272	1.5272	2.5556	2.5556	2.1460	2.1460	2.1460	2.1460	3.5148	2.8228	2.8228	3.5148	2.8228	2.8228
C3	2.4086	1.5272		2.6004	1.5259	3.9516	1.1139	1.1139	2.8072	2.8072	2.1845	2.1820	2.1820	4.7773	4.2628	4.2628
C4	2.4086	1.5272	2.6004		3.9516	1.5259	2.8072	2.8072	1.1139	1.1139	4.7773	4.2628	4.2628	2.1845	2.1820	2.1820
C5	2.8053	2.5556	1.5259	3.9516		5.1094	2.1941	2.1941	4.2260	4.2260	1.1075	1.1076	1.1076	6.0575	5.2512	5.2512
C6	2.8053	2.5556	3.9516	1.5259	5.1094		4.2260	4.2260	2.1941	2.1941	6.0575	5.2512	5.2512	1.1075	1.1076	1.1076
H7	3.1223	2.1460	1.1139	2.8072	2.1941	4.2260		1.7601	3.1011	2.5532	2.5399	3.1167	2.5659	4.9167	4.4442	4.7834
H8	3.1223	2.1460	1.1139	2.8072	2.1941	4.2260	1.7601		2.5532	3.1011	2.5399	2.5659	3.1167	4.9167	4.7834	4.4442
H9	3.1223	2.1460	2.8072	1.1139	4.2260	2.1941	3.1011	2.5532		1.7601	4.9167	4.4442	4.7834	2.5399	3.1167	2.5659
H10	3.1223	2.1460	2.8072	1.1139	4.2260	2.1941	2.5532	3.1011	1.7601		4.9167	4.7834	4.4442	2.5399	2.5659	3.1167
H11	3.9012	3.5148	2.1845	4.7773	1.1075	6.0575	2.5399	2.5399	4.9167	4.9167		1.7976	1.7976	6.9415	6.2473	6.2473
H12	2.7727	2.8228	2.1820	4.2628	1.1076	5.2512	3.1167	2.5659	4.4442	4.7834	1.7976		1.7783	6.2473	5.4550	5.1569
H13	2.7727	2.8228	2.1820	4.2628	1.1076	5.2512	2.5659	3.1167	4.7834	4.4442	1.7976	1.7783		6.2473	5.1569	5.4550
H14	3.9012	3.5148	4.7773	2.1845	6.0575	1.1075	4.9167	4.9167	2.5399	2.5399	6.9415	6.2473	6.2473		1.7976	1.7976
H15	2.7727	2.8228	4.2628	2.1820	5.2512	1.1076	4.4442	4.7834	3.1167	2.5659	6.2473	5.4550	5.1569	1.7976		1.7783
H16	2.7727	2.8228	4.2628	2.1820	5.2512	1.1076	4.7834	4.4442	2.5659	3.1167	6.2473	5.1569	5.4550	1.7976	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.640	O1	C2	C4	121.640
C2	C3	C5	113.661	C2	C3	H7	107.661
C2	C3	H8	107.661	C2	C4	C6	113.661
C2	C4	H9	107.661	C2	C4	H10	107.661
C3	C2	C4	116.721	C3	C5	H11	111.104
C3	C5	H12	110.906	C3	C5	H13	110.906
C4	C6	H14	111.104	C4	C6	H15	110.906
C4	C6	H16	110.906	C5	C3	H7	111.481
C5	C3	H8	111.481	C6	C4	H9	111.481
C6	C4	H10	111.481	H7	C3	H8	104.377
H9	C4	H10	104.377	H11	C5	H12	108.490
H11	C5	H13	108.490	H12	C5	H13	106.798
H14	C6	H15	108.490	H14	C6	H16	108.490
H15	C6	H16	106.798

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.186
2	C	0.029
3	C	-0.086
4	C	-0.086
5	C	-0.034
6	C	-0.034
7	H	0.044
8	H	0.044
9	H	0.044
10	H	0.044
11	H	0.024
12	H	0.043
13	H	0.043
14	H	0.024
15	H	0.043
16	H	0.043

<r²>	217.083
(<r²>)^1/2	14.734

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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