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	hartrees
Energy at 0K	-271.120591
Energy at 298.15K
HF Energy	-270.122182
Nuclear repulsion energy	238.942167

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3007	35.39
2	A₁	3074	2937	0.57
3	A₁	3062	2925	30.28
4	A₁	1797	1717	105.63
5	A₁	1525	1457	5.84
6	A₁	1497	1430	10.75
7	A₁	1452	1387	9.17
8	A₁	1389	1327	4.07
9	A₁	1140	1089	1.67
10	A₁	1036	989	2.10
11	A₁	798	762	0.96
12	A₁	412	394	0.43
13	A₁	198	189	0.54
14	A₂	3156	3015	0.00
15	A₂	3086	2948	0.00
16	A₂	1517	1450	0.00
17	A₂	1282	1224	0.00
18	A₂	1014	968	0.00
19	A₂	733	700	0.00
20	A₂	226	216	0.00
21	A₂	69i	66i	0.00
22	B₁	3157	3016	55.19
23	B₁	3097	2958	20.27
24	B₁	1518	1450	10.90
25	B₁	1321	1262	2.05
26	B₁	1166	1114	0.13
27	B₁	835	798	5.00
28	B₁	458	437	0.30
29	B₁	212	202	0.33
30	B₁	56	53	0.31
31	B₂	3148	3007	15.85
32	B₂	3074	2936	44.47
33	B₂	3053	2916	11.05
34	B₂	1525	1457	9.33
35	B₂	1485	1418	0.85
36	B₂	1452	1387	0.13
37	B₂	1425	1362	26.45
38	B₂	1166	1114	52.75
39	B₂	1035	989	11.32
40	B₂	983	939	15.96
41	B₂	635	606	5.08
42	B₂	315	301	10.73

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.289
C2	0.000	0.000	0.074
C3	0.000	1.290	-0.733
C4	0.000	-1.290	-0.733
C5	0.000	2.547	0.127
C6	0.000	-2.547	0.127
H7	0.874	1.266	-1.393
H8	-0.874	1.266	-1.393
H9	-0.874	-1.266	-1.393
H10	0.874	-1.266	-1.393
H11	0.000	3.439	-0.503
H12	-0.880	2.576	0.771
H13	0.880	2.576	0.771
H14	0.000	-3.439	-0.503
H15	0.880	-2.576	0.771
H16	-0.880	-2.576	0.771

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2149	2.3986	2.3986	2.7998	2.7998	3.0923	3.0923	3.0923	3.0923	3.8779	2.7713	2.7713	3.8779	2.7713	2.7713
C2	1.2149		1.5218	1.5218	2.5479	2.5479	2.1262	2.1262	2.1262	2.1262	3.4871	2.8102	2.8102	3.4871	2.8102	2.8102
C3	2.3986	1.5218		2.5800	1.5235	3.9326	1.0957	1.0957	2.7808	2.7808	2.1613	2.1660	2.1660	4.7346	4.2409	4.2409
C4	2.3986	1.5218	2.5800		3.9326	1.5235	2.7808	2.7808	1.0957	1.0957	4.7346	4.2409	4.2409	2.1613	2.1660	2.1660
C5	2.7998	2.5479	1.5235	3.9326		5.0948	2.1722	2.1722	4.1974	4.1974	1.0919	1.0907	1.0907	6.0195	5.2384	5.2384
C6	2.7998	2.5479	3.9326	1.5235	5.0948		4.1974	4.1974	2.1722	2.1722	6.0195	5.2384	5.2384	1.0919	1.0907	1.0907
H7	3.0923	2.1262	1.0957	2.7808	2.1722	4.1974		1.7482	3.0768	2.5319	2.5058	3.0788	2.5302	4.8676	4.4100	4.7460
H8	3.0923	2.1262	1.0957	2.7808	2.1722	4.1974	1.7482		2.5319	3.0768	2.5058	2.5302	3.0788	4.8676	4.7460	4.4100
H9	3.0923	2.1262	2.7808	1.0957	4.1974	2.1722	3.0768	2.5319		1.7482	4.8676	4.4100	4.7460	2.5058	3.0788	2.5302
H10	3.0923	2.1262	2.7808	1.0957	4.1974	2.1722	2.5319	3.0768	1.7482		4.8676	4.7460	4.4100	2.5058	2.5302	3.0788
H11	3.8779	3.4871	2.1613	4.7346	1.0919	6.0195	2.5058	2.5058	4.8676	4.8676		1.7725	1.7725	6.8780	6.2114	6.2114
H12	2.7713	2.8102	2.1660	4.2409	1.0907	5.2384	3.0788	2.5302	4.4100	4.7460	1.7725		1.7599	6.2114	5.4449	5.1527
H13	2.7713	2.8102	2.1660	4.2409	1.0907	5.2384	2.5302	3.0788	4.7460	4.4100	1.7725	1.7599		6.2114	5.1527	5.4449
H14	3.8779	3.4871	4.7346	2.1613	6.0195	1.0919	4.8676	4.8676	2.5058	2.5058	6.8780	6.2114	6.2114		1.7725	1.7725
H15	2.7713	2.8102	4.2409	2.1660	5.2384	1.0907	4.4100	4.7460	3.0788	2.5302	6.2114	5.4449	5.1527	1.7725		1.7599
H16	2.7713	2.8102	4.2409	2.1660	5.2384	1.0907	4.7460	4.4100	2.5302	3.0788	6.2114	5.1527	5.4449	1.7725	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	122.040	O1	C2	C4	122.040
C2	C3	C5	113.580	C2	C3	H7	107.523
C2	C3	H8	107.523	C2	C4	C6	113.580
C2	C4	H9	107.523	C2	C4	H10	107.523
C3	C2	C4	115.921	C3	C5	H11	110.364
C3	C5	H12	110.809	C3	C5	H13	110.809
C4	C6	H14	110.364	C4	C6	H15	110.809
C4	C6	H16	110.809	C5	C3	H7	111.001
C5	C3	H8	111.001	C6	C4	H9	111.001
C6	C4	H10	111.001	H7	C3	H8	105.830
H9	C4	H10	105.830	H11	C5	H12	108.605
H11	C5	H13	108.605	H12	C5	H13	107.559
H14	C6	H15	108.605	H14	C6	H16	108.605
H15	C6	H16	107.559

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

using model chemistry: QCISD/TZVP

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: QCISD/TZVP

States and conformations

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