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	hartrees
Energy at 0K	-267.023447
Energy at 298.15K
HF Energy	-266.688412
Nuclear repulsion energy	232.904246

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3556	3101	2.98
2	A₁	3396	2961	3.58
3	A₁	3378	2945	1.09
4	A₁	1780	1552	6.44
5	A₁	1735	1513	2.38
6	A₁	1702	1484	0.96
7	A₁	1619	1411	0.32
8	A₁	1509	1316	0.23
9	A₁	1226	1069	0.49
10	A₁	1112	969	0.58
11	A₁	837	729	2.81
12	A₁	407	355	0.01
13	A₁	179	156	0.07
14	A₂	3559	3103	0.00
15	A₂	3504	3055	0.00
16	A₂	1730	1508	0.00
17	A₂	1415	1234	0.00
18	A₂	1135	990	0.00
19	A₂	822	716	0.00
20	A₂	200	175	0.00
21	A₂	44	39	0.00
22	B₁	3559	3103	5.48
23	B₁	3505	3056	3.87
24	B₁	1730	1509	2.40
25	B₁	1432	1249	0.02
26	B₁	1245	1086	0.02
27	B₁	892	778	7.07
28	B₁	468	408	0.01
29	B₁	177	154	0.04
30	B₁	51	44	0.05
31	B₂	3556	3101	1.47
32	B₂	3395	2960	1.64
33	B₂	3378	2945	5.04
34	B₂	1735	1513	0.99
35	B₂	1703	1485	0.06
36	B₂	1618	1411	3.22
37	B₂	1535	1339	0.97
38	B₂	1236	1078	55.46
39	B₂	1141	994	9.58
40	B₂	1057	921	21.11
41	B₂	635	553	5.55
42	B₂	281	245	3.08

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.351
C2	0.000	0.000	0.089
C3	0.000	1.324	-0.766
C4	0.000	-1.324	-0.766
C5	0.000	2.603	0.123
C6	0.000	-2.603	0.123
H7	0.890	1.316	-1.425
H8	-0.890	1.316	-1.425
H9	-0.890	-1.316	-1.425
H10	0.890	-1.316	-1.425
H11	0.000	3.512	-0.504
H12	-0.892	2.626	0.771
H13	0.892	2.626	0.771
H14	0.000	-3.512	-0.504
H15	0.892	-2.626	0.771
H16	-0.892	-2.626	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2619	2.4965	2.4965	2.8784	2.8784	3.1979	3.1979	3.1979	3.1979	3.9713	2.8339	2.8339	3.9713	2.8339	2.8339
C2	1.2619		1.5759	1.5759	2.6036	2.6036	2.1943	2.1943	2.1943	2.1943	3.5613	2.8565	2.8565	3.5613	2.8565	2.8565
C3	2.4965	1.5759		2.6484	1.5575	4.0268	1.1072	1.1072	2.8633	2.8633	2.2032	2.2029	2.2029	4.8430	4.3318	4.3318
C4	2.4965	1.5759	2.6484		4.0268	1.5575	2.8633	2.8633	1.1072	1.1072	4.8430	4.3318	4.3318	2.2032	2.2029	2.2029
C5	2.8784	2.6036	1.5575	4.0268		5.2067	2.2005	2.2005	4.3070	4.3070	1.1035	1.1031	1.1031	6.1471	5.3448	5.3448
C6	2.8784	2.6036	4.0268	1.5575	5.2067		4.3070	4.3070	2.2005	2.2005	6.1471	5.3448	5.3448	1.1035	1.1031	1.1031
H7	3.1979	2.1943	1.1072	2.8633	2.2005	4.3070		1.7797	3.1779	2.6329	2.5414	3.1164	2.5564	4.9951	4.5128	4.8520
H8	3.1979	2.1943	1.1072	2.8633	2.2005	4.3070	1.7797		2.6329	3.1779	2.5414	2.5564	3.1164	4.9951	4.8520	4.5128
H9	3.1979	2.1943	2.8633	1.1072	4.3070	2.2005	3.1779	2.6329		1.7797	4.9951	4.5128	4.8520	2.5414	3.1164	2.5564
H10	3.1979	2.1943	2.8633	1.1072	4.3070	2.2005	2.6329	3.1779	1.7797		4.9951	4.8520	4.5128	2.5414	2.5564	3.1164
H11	3.9713	3.5613	2.2032	4.8430	1.1035	6.1471	2.5414	2.5414	4.9951	4.9951		1.7901	1.7901	7.0234	6.3323	6.3323
H12	2.8339	2.8565	2.2029	4.3318	1.1031	5.3448	3.1164	2.5564	4.5128	4.8520	1.7901		1.7848	6.3323	5.5478	5.2529
H13	2.8339	2.8565	2.2029	4.3318	1.1031	5.3448	2.5564	3.1164	4.8520	4.5128	1.7901	1.7848		6.3323	5.2529	5.5478
H14	3.9713	3.5613	4.8430	2.2032	6.1471	1.1035	4.9951	4.9951	2.5414	2.5414	7.0234	6.3323	6.3323		1.7901	1.7901
H15	2.8339	2.8565	4.3318	2.2029	5.3448	1.1031	4.5128	4.8520	3.1164	2.5564	6.3323	5.5478	5.2529	1.7901		1.7848
H16	2.8339	2.8565	4.3318	2.2029	5.3448	1.1031	4.8520	4.5128	2.5564	3.1164	6.3323	5.2529	5.5478	1.7901	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.834	O1	C2	C4	122.834
C2	C3	C5	112.382	C2	C3	H7	108.466
C2	C3	H8	108.466	C2	C4	C6	112.382
C2	C4	H9	108.466	C2	C4	H10	108.466
C3	C2	C4	114.333	C3	C5	H11	110.621
C3	C5	H12	110.628	C3	C5	H13	110.628
C4	C6	H14	110.621	C4	C6	H15	110.628
C4	C6	H16	110.628	C5	C3	H7	110.194
C5	C3	H8	110.194	C6	C4	H9	110.194
C6	C4	H10	110.194	H7	C3	H8	106.966
H9	C4	H10	106.966	H11	C5	H12	108.437
H11	C5	H13	108.437	H12	C5	H13	108.003
H14	C6	H15	108.437	H14	C6	H16	108.437
H15	C6	H16	108.003

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

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

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