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	hartrees
Energy at 0K	-271.100512
Energy at 298.15K
HF Energy	-270.101358
Nuclear repulsion energy	238.650266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3143	3143	34.41
2	A₁	3069	3069	0.84
3	A₁	3055	3055	30.74
4	A₁	1829	1829	100.06
5	A₁	1522	1522	5.67
6	A₁	1493	1493	10.31
7	A₁	1445	1445	9.49
8	A₁	1379	1379	3.34
9	A₁	1138	1138	1.32
10	A₁	1036	1036	2.14
11	A₁	800	800	0.84
12	A₁	411	411	0.47
13	A₁	198	198	0.43
14	A₂	3151	3151	0.00
15	A₂	3080	3080	0.00
16	A₂	1518	1518	0.00
17	A₂	1284	1284	0.00
18	A₂	1015	1015	0.00
19	A₂	728	728	0.00
20	A₂	229	229	0.00
21	A₂	42i	42i	0.00
22	B₁	3151	3151	53.24
23	B₁	3090	3090	21.64
24	B₁	1518	1518	11.76
25	B₁	1322	1322	1.38
26	B₁	1161	1161	0.18
27	B₁	831	831	5.72
28	B₁	467	467	0.06
29	B₁	212	212	0.26
30	B₁	64	64	0.22
31	B₂	3143	3143	16.59
32	B₂	3068	3068	42.06
33	B₂	3046	3046	10.19
34	B₂	1523	1523	10.38
35	B₂	1481	1481	1.10
36	B₂	1446	1446	1.37
37	B₂	1423	1423	31.57
38	B₂	1166	1166	56.04
39	B₂	1035	1035	11.10
40	B₂	988	988	14.25
41	B₂	635	635	6.61
42	B₂	316	316	11.92

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.279
C2	0.000	0.000	0.068
C3	0.000	1.296	-0.738
C4	0.000	-1.296	-0.738
C5	0.000	2.548	0.137
C6	0.000	-2.548	0.137
H7	0.877	1.277	-1.401
H8	-0.877	1.277	-1.401
H9	-0.877	-1.277	-1.401
H10	0.877	-1.277	-1.401
H11	0.000	3.451	-0.483
H12	-0.882	2.566	0.784
H13	0.882	2.566	0.784
H14	0.000	-3.451	-0.483
H15	0.882	-2.566	0.784
H16	-0.882	-2.566	0.784

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2116	2.3976	2.3976	2.7922	2.7922	3.0957	3.0957	3.0957	3.0957	3.8748	2.7586	2.7586	3.8748	2.7586	2.7586
C2	1.2116		1.5258	1.5258	2.5490	2.5490	2.1344	2.1344	2.1344	2.1344	3.4946	2.8067	2.8067	3.4946	2.8067	2.8067
C3	2.3976	1.5258		2.5914	1.5280	3.9422	1.0993	1.0993	2.7973	2.7973	2.1703	2.1703	2.1703	4.7535	4.2439	4.2439
C4	2.3976	1.5258	2.5914		3.9422	1.5280	2.7973	2.7973	1.0993	1.0993	4.7535	4.2439	4.2439	2.1703	2.1703	2.1703
C5	2.7922	2.5490	1.5280	3.9422		5.0960	2.1799	2.1799	4.2147	4.2147	1.0954	1.0941	1.0941	6.0309	5.2300	5.2300
C6	2.7922	2.5490	3.9422	1.5280	5.0960		4.2147	4.2147	2.1799	2.1799	6.0309	5.2300	5.2300	1.0954	1.0941	1.0941
H7	3.0957	2.1344	1.0993	2.7973	2.1799	4.2147		1.7531	3.0972	2.5533	2.5178	3.0875	2.5375	4.8951	4.4209	4.7579
H8	3.0957	2.1344	1.0993	2.7973	2.1799	4.2147	1.7531		2.5533	3.0972	2.5178	2.5375	3.0875	4.8951	4.7579	4.4209
H9	3.0957	2.1344	2.7973	1.0993	4.2147	2.1799	3.0972	2.5533		1.7531	4.8951	4.4209	4.7579	2.5178	3.0875	2.5375
H10	3.0957	2.1344	2.7973	1.0993	4.2147	2.1799	2.5533	3.0972	1.7531		4.8951	4.7579	4.4209	2.5178	2.5375	3.0875
H11	3.8748	3.4946	2.1703	4.7535	1.0954	6.0309	2.5178	2.5178	4.8951	4.8951		1.7793	1.7793	6.9019	6.2122	6.2122
H12	2.7586	2.8067	2.1703	4.2439	1.0941	5.2300	3.0875	2.5375	4.4209	4.7579	1.7793		1.7647	6.2122	5.4275	5.1326
H13	2.7586	2.8067	2.1703	4.2439	1.0941	5.2300	2.5375	3.0875	4.7579	4.4209	1.7793	1.7647		6.2122	5.1326	5.4275
H14	3.8748	3.4946	4.7535	2.1703	6.0309	1.0954	4.8951	4.8951	2.5178	2.5178	6.9019	6.2122	6.2122		1.7793	1.7793
H15	2.7586	2.8067	4.2439	2.1703	5.2300	1.0941	4.4209	4.7579	3.0875	2.5375	6.2122	5.4275	5.1326	1.7793		1.7647
H16	2.7586	2.8067	4.2439	2.1703	5.2300	1.0941	4.7579	4.4209	2.5375	3.0875	6.2122	5.1326	5.4275	1.7793	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.877	O1	C2	C4	121.877
C2	C3	C5	113.165	C2	C3	H7	107.689
C2	C3	H8	107.689	C2	C4	C6	113.165
C2	C4	H9	107.689	C2	C4	H10	107.689
C3	C2	C4	116.245	C3	C5	H11	110.561
C3	C5	H12	110.633	C3	C5	H13	110.633
C4	C6	H14	110.561	C4	C6	H15	110.633
C4	C6	H16	110.633	C5	C3	H7	111.090
C5	C3	H8	111.090	C6	C4	H9	111.090
C6	C4	H10	111.090	H7	C3	H8	105.763
H9	C4	H10	105.763	H11	C5	H12	108.713
H11	C5	H13	108.713	H12	C5	H13	107.500
H14	C6	H15	108.713	H14	C6	H16	108.713
H15	C6	H16	107.500

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

using model chemistry: CCSD/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: CCSD/6-311G**

States and conformations

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