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	hartrees
Energy at 0K	-270.956549
Energy at 298.15K
HF Energy	-270.052758
Nuclear repulsion energy	238.441601

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3204	3045	21.15
2	A₁	3104	2950	2.00
3	A₁	3085	2932	26.11
4	A₁	1781	1693	70.48
5	A₁	1499	1425	5.41
6	A₁	1459	1387	11.87
7	A₁	1416	1345	10.78
8	A₁	1355	1287	4.08
9	A₁	1133	1077	0.54
10	A₁	1039	987	2.18
11	A₁	798	759	2.21
12	A₁	415	394	0.36
13	A₁	197	188	0.42
14	A₂	3209	3050	0.00
15	A₂	3126	2971	0.00
16	A₂	1495	1421	0.00
17	A₂	1265	1202	0.00
18	A₂	1000	950	0.00
19	A₂	714	679	0.00
20	A₂	234	222	0.00
21	A₂	15	14	0.00
22	B₁	3209	3050	31.91
23	B₁	3135	2980	17.12
24	B₁	1495	1421	13.05
25	B₁	1307	1242	0.89
26	B₁	1139	1083	0.31
27	B₁	821	780	8.19
28	B₁	471	447	0.07
29	B₁	211	201	0.21
30	B₁	69	65	0.13
31	B₂	3203	3044	13.45
32	B₂	3104	2950	37.07
33	B₂	3077	2925	10.53
34	B₂	1500	1426	12.88
35	B₂	1446	1374	1.43
36	B₂	1418	1348	8.82
37	B₂	1402	1332	28.72
38	B₂	1157	1099	52.14
39	B₂	1029	977	18.63
40	B₂	993	944	9.79
41	B₂	630	598	4.80
42	B₂	314	299	12.09

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.284
C2	0.000	0.000	0.061
C3	0.000	1.295	-0.741
C4	0.000	-1.295	-0.741
C5	0.000	2.539	0.140
C6	0.000	-2.539	0.140
H7	0.879	1.277	-1.411
H8	-0.879	1.277	-1.411
H9	-0.879	-1.277	-1.411
H10	0.879	-1.277	-1.411
H11	0.000	3.454	-0.472
H12	-0.886	2.553	0.792
H13	0.886	2.553	0.792
H14	0.000	-3.454	-0.472
H15	0.886	-2.553	0.792
H16	-0.886	-2.553	0.792

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2239	2.4040	2.4040	2.7856	2.7856	3.1097	3.1097	3.1097	3.1097	3.8753	2.7464	2.7464	3.8753	2.7464	2.7464
C2	1.2239		1.5229	1.5229	2.5407	2.5407	2.1375	2.1375	2.1375	2.1375	3.4951	2.7992	2.7992	3.4951	2.7992	2.7992
C3	2.4040	1.5229		2.5897	1.5246	3.9341	1.1055	1.1055	2.7989	2.7989	2.1760	2.1717	2.1717	4.7567	4.2353	4.2353
C4	2.4040	1.5229	2.5897		3.9341	1.5246	2.7989	2.7989	1.1055	1.1055	4.7567	4.2353	4.2353	2.1760	2.1717	2.1717
C5	2.7856	2.5407	1.5246	3.9341		5.0789	2.1847	2.1847	4.2118	4.2118	1.1005	1.1000	1.1000	6.0248	5.2096	5.2096
C6	2.7856	2.5407	3.9341	1.5246	5.0789		4.2118	4.2118	2.1847	2.1847	6.0248	5.2096	5.2096	1.1005	1.1000	1.1000
H7	3.1097	2.1375	1.1055	2.7989	2.1847	4.2118		1.7576	3.0996	2.5530	2.5292	3.0979	2.5464	4.9025	4.4179	4.7572
H8	3.1097	2.1375	1.1055	2.7989	2.1847	4.2118	1.7576		2.5530	3.0996	2.5292	2.5464	3.0979	4.9025	4.7572	4.4179
H9	3.1097	2.1375	2.7989	1.1055	4.2118	2.1847	3.0996	2.5530		1.7576	4.9025	4.4179	4.7572	2.5292	3.0979	2.5464
H10	3.1097	2.1375	2.7989	1.1055	4.2118	2.1847	2.5530	3.0996	1.7576		4.9025	4.7572	4.4179	2.5292	2.5464	3.0979
H11	3.8753	3.4951	2.1760	4.7567	1.1005	6.0248	2.5292	2.5292	4.9025	4.9025		1.7875	1.7875	6.9084	6.2020	6.2020
H12	2.7464	2.7992	2.1717	4.2353	1.1000	5.2096	3.0979	2.5464	4.4179	4.7572	1.7875		1.7710	6.2020	5.4038	5.1054
H13	2.7464	2.7992	2.1717	4.2353	1.1000	5.2096	2.5464	3.0979	4.7572	4.4179	1.7875	1.7710		6.2020	5.1054	5.4038
H14	3.8753	3.4951	4.7567	2.1760	6.0248	1.1005	4.9025	4.9025	2.5292	2.5292	6.9084	6.2020	6.2020		1.7875	1.7875
H15	2.7464	2.7992	4.2353	2.1717	5.2096	1.1000	4.4179	4.7572	3.0979	2.5464	6.2020	5.4038	5.1054	1.7875		1.7710
H16	2.7464	2.7992	4.2353	2.1717	5.2096	1.1000	4.7572	4.4179	2.5464	3.0979	6.2020	5.1054	5.4038	1.7875	1.7710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.760	O1	C2	C4	121.760
C2	C3	C5	112.960	C2	C3	H7	107.765
C2	C3	H8	107.765	C2	C4	C6	112.960
C2	C4	H9	107.765	C2	C4	H10	107.765
C3	C2	C4	116.481	C3	C5	H11	110.946
C3	C5	H12	110.635	C3	C5	H13	110.635
C4	C6	H14	110.946	C4	C6	H15	110.635
C4	C6	H16	110.635	C5	C3	H7	111.336
C5	C3	H8	111.336	C6	C4	H9	111.336
C6	C4	H10	111.336	H7	C3	H8	105.296
H9	C4	H10	105.296	H11	C5	H12	108.646
H11	C5	H13	108.646	H12	C5	H13	107.223
H14	C6	H15	108.646	H14	C6	H16	108.646
H15	C6	H16	107.223

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

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

using model chemistry: MP2=FULL/cc-pVDZ

States and conformations

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