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	hartrees
Energy at 0K	-271.241121
Energy at 298.15K
HF Energy	-270.132218
Nuclear repulsion energy	239.723093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3172	3023	18.42
2	A₁	3084	2938	1.98
3	A₁	3066	2922	19.96
4	A₁	1749	1667	87.89
5	A₁	1518	1446	5.31
6	A₁	1472	1403	19.39
7	A₁	1422	1355	9.72
8	A₁	1358	1294	4.11
9	A₁	1130	1077	1.54
10	A₁	1035	987	1.97
11	A₁	793	756	2.73
12	A₁	412	392	0.37
13	A₁	195	186	0.93
14	A₂	3176	3026	0.00
15	A₂	3099	2953	0.00
16	A₂	1513	1441	0.00
17	A₂	1273	1213	0.00
18	A₂	1009	961	0.00
19	A₂	711	678	0.00
20	A₂	223	212	0.00
21	A₂	15	14	0.00
22	B₁	3176	3027	29.84
23	B₁	3109	2963	10.32
24	B₁	1513	1442	14.39
25	B₁	1317	1255	0.66
26	B₁	1145	1091	0.22
27	B₁	821	782	7.73
28	B₁	462	441	0.00
29	B₁	205	196	0.33
30	B₁	67	63	0.32
31	B₂	3172	3023	11.96
32	B₂	3083	2938	38.32
33	B₂	3058	2914	11.14
34	B₂	1518	1446	10.94
35	B₂	1460	1391	2.66
36	B₂	1421	1354	0.33
37	B₂	1398	1332	35.55
38	B₂	1154	1100	48.91
39	B₂	1024	976	13.70
40	B₂	986	939	15.53
41	B₂	624	594	4.16
42	B₂	308	294	11.20

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.065
C3	0.000	1.286	-0.735
C4	0.000	-1.286	-0.735
C5	0.000	2.532	0.133
C6	0.000	-2.532	0.133
H7	0.870	1.261	-1.397
H8	-0.870	1.261	-1.397
H9	-0.870	-1.261	-1.397
H10	0.870	-1.261	-1.397
H11	0.000	3.429	-0.484
H12	-0.877	2.552	0.777
H13	0.877	2.552	0.777
H14	0.000	-3.429	-0.484
H15	0.877	-2.552	0.777
H16	-0.877	-2.552	0.777

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2201	2.3946	2.3946	2.7818	2.7818	3.0891	3.0891	3.0891	3.0891	3.8586	2.7456	2.7456	3.8586	2.7456	2.7456
C2	1.2201		1.5143	1.5143	2.5326	2.5326	2.1180	2.1180	2.1180	2.1180	3.4728	2.7903	2.7903	3.4728	2.7903	2.7903
C3	2.3946	1.5143		2.5713	1.5184	3.9147	1.0938	1.0938	2.7718	2.7718	2.1582	2.1579	2.1579	4.7215	4.2164	4.2164
C4	2.3946	1.5143	2.5713		3.9147	1.5184	2.7718	2.7718	1.0938	1.0938	4.7215	4.2164	4.2164	2.1582	2.1579	2.1579
C5	2.7818	2.5326	1.5184	3.9147		5.0635	2.1706	2.1706	4.1814	4.1814	1.0888	1.0881	1.0881	5.9927	5.1984	5.1984
C6	2.7818	2.5326	3.9147	1.5184	5.0635		4.1814	4.1814	2.1706	2.1706	5.9927	5.1984	5.1984	1.0888	1.0881	1.0881
H7	3.0891	2.1180	1.0938	2.7718	2.1706	4.1814		1.7408	3.0649	2.5225	2.5083	3.0729	2.5278	4.8571	4.3889	4.7239
H8	3.0891	2.1180	1.0938	2.7718	2.1706	4.1814	1.7408		2.5225	3.0649	2.5083	2.5278	3.0729	4.8571	4.7239	4.3889
H9	3.0891	2.1180	2.7718	1.0938	4.1814	2.1706	3.0649	2.5225		1.7408	4.8571	4.3889	4.7239	2.5083	3.0729	2.5278
H10	3.0891	2.1180	2.7718	1.0938	4.1814	2.1706	2.5225	3.0649	1.7408		4.8571	4.7239	4.3889	2.5083	2.5278	3.0729
H11	3.8586	3.4728	2.1582	4.7215	1.0888	5.9927	2.5083	2.5083	4.8571	4.8571		1.7685	1.7685	6.8584	6.1747	6.1747
H12	2.7456	2.7903	2.1579	4.2164	1.0881	5.1984	3.0729	2.5278	4.3889	4.7239	1.7685		1.7537	6.1747	5.3961	5.1031
H13	2.7456	2.7903	2.1579	4.2164	1.0881	5.1984	2.5278	3.0729	4.7239	4.3889	1.7685	1.7537		6.1747	5.1031	5.3961
H14	3.8586	3.4728	4.7215	2.1582	5.9927	1.0888	4.8571	4.8571	2.5083	2.5083	6.8584	6.1747	6.1747		1.7685	1.7685
H15	2.7456	2.7903	4.2164	2.1579	5.1984	1.0881	4.3889	4.7239	3.0729	2.5278	6.1747	5.3961	5.1031	1.7685		1.7537
H16	2.7456	2.7903	4.2164	2.1579	5.1984	1.0881	4.7239	4.3889	2.5278	3.0729	6.1747	5.1031	5.3961	1.7685	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.894	O1	C2	C4	121.894
C2	C3	C5	113.258	C2	C3	H7	107.508
C2	C3	H8	107.508	C2	C4	C6	113.258
C2	C4	H9	107.508	C2	C4	H10	107.508
C3	C2	C4	116.211	C3	C5	H11	110.670
C3	C5	H12	110.680	C3	C5	H13	110.680
C4	C6	H14	110.670	C4	C6	H15	110.680
C4	C6	H16	110.680	C5	C3	H7	111.354
C5	C3	H8	111.354	C6	C4	H9	111.354
C6	C4	H10	111.354	H7	C3	H8	105.451
H9	C4	H10	105.451	H11	C5	H12	108.665
H11	C5	H13	108.665	H12	C5	H13	107.384
H14	C6	H15	108.665	H14	C6	H16	108.665
H15	C6	H16	107.384

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

using model chemistry: MP2/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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All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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