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	hartrees
Energy at 0K	-271.651050
Energy at 298.15K
HF Energy	-271.295875
Nuclear repulsion energy	239.397710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3140	3140	28.10
2	A₁	3070	3070	1.72
3	A₁	3047	3047	24.78
4	A₁	1763	1763	109.68
5	A₁	1513	1513	6.43
6	A₁	1473	1473	18.15
7	A₁	1428	1428	9.61
8	A₁	1364	1364	6.16
9	A₁	1124	1124	2.24
10	A₁	1029	1029	1.64
11	A₁	787	787	2.08
12	A₁	410	410	0.52
13	A₁	195	195	0.78
14	A₂	3146	3146	0.00
15	A₂	3065	3065	0.00
16	A₂	1505	1505	0.00
17	A₂	1274	1274	0.00
18	A₂	1010	1010	0.00
19	A₂	717	717	0.00
20	A₂	208	208	0.00
21	A₂	26	26	0.00
22	B₁	3147	3147	41.81
23	B₁	3077	3077	15.76
24	B₁	1506	1506	13.98
25	B₁	1317	1317	0.66
26	B₁	1149	1149	0.09
27	B₁	827	827	8.33
28	B₁	468	468	0.01
29	B₁	188	188	0.31
30	B₁	67	67	0.30
31	B₂	3140	3140	13.03
32	B₂	3070	3070	44.15
33	B₂	3038	3038	13.29
34	B₂	1513	1513	10.35
35	B₂	1461	1461	2.46
36	B₂	1428	1428	1.32
37	B₂	1396	1396	30.97
38	B₂	1149	1149	57.25
39	B₂	1020	1020	12.30
40	B₂	974	974	20.26
41	B₂	625	625	3.90
42	B₂	309	309	11.96

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.285
C2	0.000	0.000	0.071
C3	0.000	1.289	-0.730
C4	0.000	-1.289	-0.730
C5	0.000	2.544	0.128
C6	0.000	-2.544	0.128
H7	0.868	1.265	-1.394
H8	-0.868	1.265	-1.394
H9	-0.868	-1.265	-1.394
H10	0.868	-1.265	-1.394
H11	0.000	3.435	-0.496
H12	-0.876	2.573	0.773
H13	0.876	2.573	0.773
H14	0.000	-3.435	-0.496
H15	0.876	-2.573	0.773
H16	-0.876	-2.573	0.773

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2136	2.3920	2.3920	2.7940	2.7940	3.0874	3.0874	3.0874	3.0874	3.8693	2.7656	2.7656	3.8693	2.7656	2.7656
C2	1.2136		1.5178	1.5178	2.5443	2.5443	2.1218	2.1218	2.1218	2.1218	3.4818	2.8069	2.8069	3.4818	2.8069	2.8069
C3	2.3920	1.5178		2.5779	1.5204	3.9276	1.0935	1.0935	2.7782	2.7782	2.1591	2.1620	2.1620	4.7301	4.2355	4.2355
C4	2.3920	1.5178	2.5779		3.9276	1.5204	2.7782	2.7782	1.0935	1.0935	4.7301	4.2355	4.2355	2.1591	2.1620	2.1620
C5	2.7940	2.5443	1.5204	3.9276		5.0872	2.1698	2.1698	4.1928	4.1928	1.0885	1.0877	1.0877	6.0114	5.2306	5.2306
C6	2.7940	2.5443	3.9276	1.5204	5.0872		4.1928	4.1928	2.1698	2.1698	6.0114	5.2306	5.2306	1.0885	1.0877	1.0877
H7	3.0874	2.1218	1.0935	2.7782	2.1698	4.1928		1.7368	3.0689	2.5301	2.5043	3.0739	2.5310	4.8637	4.4074	4.7400
H8	3.0874	2.1218	1.0935	2.7782	2.1698	4.1928	1.7368		2.5301	3.0689	2.5043	2.5310	3.0739	4.8637	4.7400	4.4074
H9	3.0874	2.1218	2.7782	1.0935	4.1928	2.1698	3.0689	2.5301		1.7368	4.8637	4.4074	4.7400	2.5043	3.0739	2.5310
H10	3.0874	2.1218	2.7782	1.0935	4.1928	2.1698	2.5301	3.0689	1.7368		4.8637	4.7400	4.4074	2.5043	2.5310	3.0739
H11	3.8693	3.4818	2.1591	4.7301	1.0885	6.0114	2.5043	2.5043	4.8637	4.8637		1.7664	1.7664	6.8706	6.2027	6.2027
H12	2.7656	2.8069	2.1620	4.2355	1.0877	5.2306	3.0739	2.5310	4.4074	4.7400	1.7664		1.7519	6.2027	5.4356	5.1455
H13	2.7656	2.8069	2.1620	4.2355	1.0877	5.2306	2.5310	3.0739	4.7400	4.4074	1.7664	1.7519		6.2027	5.1455	5.4356
H14	3.8693	3.4818	4.7301	2.1591	6.0114	1.0885	4.8637	4.8637	2.5043	2.5043	6.8706	6.2027	6.2027		1.7664	1.7664
H15	2.7656	2.8069	4.2355	2.1620	5.2306	1.0877	4.4074	4.7400	3.0739	2.5310	6.2027	5.4356	5.1455	1.7664		1.7519
H16	2.7656	2.8069	4.2355	2.1620	5.2306	1.0877	4.7400	4.4074	2.5310	3.0739	6.2027	5.1455	5.4356	1.7664	1.7519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.871	O1	C2	C4	121.871
C2	C3	C5	113.737	C2	C3	H7	107.585
C2	C3	H8	107.585	C2	C4	C6	113.737
C2	C4	H9	107.585	C2	C4	H10	107.585
C3	C2	C4	116.258	C3	C5	H11	110.610
C3	C5	H12	110.893	C3	C5	H13	110.893
C4	C6	H14	110.610	C4	C6	H15	110.893
C4	C6	H16	110.893	C5	C3	H7	111.166
C5	C3	H8	111.166	C6	C4	H9	111.166
C6	C4	H10	111.166	H7	C3	H8	105.152
H9	C4	H10	105.152	H11	C5	H12	108.523
H11	C5	H13	108.523	H12	C5	H13	107.288
H14	C6	H15	108.523	H14	C6	H16	108.523
H15	C6	H16	107.288

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

using model chemistry: B2PLYP/Def2TZVPP

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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Number	Element	Mulliken
1	O	-0.310
2	C	0.206
3	C	-0.121
4	C	-0.121
5	C	-0.241
6	C	-0.241
7	H	0.078
8	H	0.078
9	H	0.078
10	H	0.078
11	H	0.084
12	H	0.088
13	H	0.088
14	H	0.084
15	H	0.088
16	H	0.088

<r²>	214.947
(<r²>)^1/2	14.661

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

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

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