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	hartrees
Energy at 0K	-271.570313
Energy at 298.15K
HF Energy	-271.245917
Nuclear repulsion energy	238.943081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3146	3146	38.82
2	A₁	3075	3075	1.96
3	A₁	3052	3052	32.03
4	A₁	1778	1778	100.87
5	A₁	1534	1534	8.47
6	A₁	1497	1497	19.16
7	A₁	1447	1447	12.65
8	A₁	1377	1377	6.10
9	A₁	1132	1132	2.08
10	A₁	1034	1034	2.09
11	A₁	791	791	1.61
12	A₁	411	411	0.55
13	A₁	197	197	0.50
14	A₂	3154	3154	0.00
15	A₂	3069	3069	0.00
16	A₂	1529	1529	0.00
17	A₂	1285	1285	0.00
18	A₂	1021	1021	0.00
19	A₂	722	722	0.00
20	A₂	216	216	0.00
21	A₂	24i	24i	0.00
22	B₁	3154	3154	56.11
23	B₁	3081	3081	24.66
24	B₁	1529	1529	17.17
25	B₁	1330	1330	0.85
26	B₁	1159	1159	0.13
27	B₁	832	832	9.43
28	B₁	468	468	0.04
29	B₁	197	197	0.24
30	B₁	64	64	0.18
31	B₂	3145	3145	16.69
32	B₂	3075	3075	50.02
33	B₂	3042	3042	11.54
34	B₂	1534	1534	12.40
35	B₂	1484	1484	2.86
36	B₂	1447	1447	2.24
37	B₂	1409	1409	36.76
38	B₂	1155	1155	60.69
39	B₂	1027	1027	9.00
40	B₂	979	979	20.10
41	B₂	630	630	3.76
42	B₂	314	314	12.72

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.067
C3	0.000	1.294	-0.734
C4	0.000	-1.294	-0.734
C5	0.000	2.546	0.134
C6	0.000	-2.546	0.134
H7	0.870	1.278	-1.401
H8	-0.870	1.278	-1.401
H9	-0.870	-1.278	-1.401
H10	0.870	-1.278	-1.401
H11	0.000	3.446	-0.483
H12	-0.877	2.572	0.781
H13	0.877	2.572	0.781
H14	0.000	-3.446	-0.483
H15	0.877	-2.572	0.781
H16	-0.877	-2.572	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2140	2.3953	2.3953	2.7921	2.7921	3.0963	3.0963	3.0963	3.0963	3.8710	2.7635	2.7635	3.8710	2.7635	2.7635
C2	1.2140		1.5224	1.5224	2.5466	2.5466	2.1325	2.1325	2.1325	2.1325	3.4893	2.8099	2.8099	3.4893	2.8099	2.8099
C3	2.3953	1.5224		2.5886	1.5234	3.9371	1.0963	1.0963	2.7966	2.7966	2.1659	2.1676	2.1676	4.7466	4.2446	4.2446
C4	2.3953	1.5224	2.5886		3.9371	1.5234	2.7966	2.7966	1.0963	1.0963	4.7466	4.2446	4.2446	2.1659	2.1676	2.1676
C5	2.7921	2.5466	1.5234	3.9371		5.0915	2.1728	2.1728	4.2119	4.2119	1.0913	1.0900	1.0900	6.0231	5.2328	5.2328
C6	2.7921	2.5466	3.9371	1.5234	5.0915		4.2119	4.2119	2.1728	2.1728	6.0231	5.2328	5.2328	1.0913	1.0900	1.0900
H7	3.0963	2.1325	1.0963	2.7966	2.1728	4.2119		1.7399	3.0927	2.5569	2.5092	3.0803	2.5368	4.8904	4.4261	4.7584
H8	3.0963	2.1325	1.0963	2.7966	2.1728	4.2119	1.7399		2.5569	3.0927	2.5092	2.5368	3.0803	4.8904	4.7584	4.4261
H9	3.0963	2.1325	2.7966	1.0963	4.2119	2.1728	3.0927	2.5569		1.7399	4.8904	4.4261	4.7584	2.5092	3.0803	2.5368
H10	3.0963	2.1325	2.7966	1.0963	4.2119	2.1728	2.5569	3.0927	1.7399		4.8904	4.7584	4.4261	2.5092	2.5368	3.0803
H11	3.8710	3.4893	2.1659	4.7466	1.0913	6.0231	2.5092	2.5092	4.8904	4.8904		1.7691	1.7691	6.8912	6.2115	6.2115
H12	2.7635	2.8099	2.1676	4.2446	1.0900	5.2328	3.0803	2.5368	4.4261	4.7584	1.7691		1.7546	6.2115	5.4356	5.1447
H13	2.7635	2.8099	2.1676	4.2446	1.0900	5.2328	2.5368	3.0803	4.7584	4.4261	1.7691	1.7546		6.2115	5.1447	5.4356
H14	3.8710	3.4893	4.7466	2.1659	6.0231	1.0913	4.8904	4.8904	2.5092	2.5092	6.8912	6.2115	6.2115		1.7691	1.7691
H15	2.7635	2.8099	4.2446	2.1676	5.2328	1.0900	4.4261	4.7584	3.0803	2.5368	6.2115	5.4356	5.1447	1.7691		1.7546
H16	2.7635	2.8099	4.2446	2.1676	5.2328	1.0900	4.7584	4.4261	2.5368	3.0803	6.2115	5.1447	5.4356	1.7691	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.768	O1	C2	C4	121.768
C2	C3	C5	113.465	C2	C3	H7	107.938
C2	C3	H8	107.938	C2	C4	C6	113.465
C2	C4	H9	107.938	C2	C4	H10	107.938
C3	C2	C4	116.464	C3	C5	H11	110.772
C3	C5	H12	110.989	C3	C5	H13	110.989
C4	C6	H14	110.772	C4	C6	H15	110.989
C4	C6	H16	110.989	C5	C3	H7	111.027
C5	C3	H8	111.027	C6	C4	H9	111.027
C6	C4	H10	111.027	H7	C3	H8	105.031
H9	C4	H10	105.031	H11	C5	H12	108.387
H11	C5	H13	108.387	H12	C5	H13	107.187
H14	C6	H15	108.387	H14	C6	H16	108.387
H15	C6	H16	107.187

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

using model chemistry: B2PLYP=FULLultrafine/6-311G*

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: B2PLYP=FULLultrafine/6-311G*

States and conformations

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