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	hartrees
Energy at 0K	-268.113485
Energy at 298.15K
HF Energy	-268.113485
Nuclear repulsion energy	235.099624

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3538	3124	0.64
2	A₁	3376	2982	0.64
3	A₁	3364	2971	0.38
4	A₁	1905	1682	22.66
5	A₁	1698	1499	7.95
6	A₁	1663	1469	4.57
7	A₁	1587	1402	3.26
8	A₁	1479	1306	0.26
9	A₁	1215	1073	1.40
10	A₁	1108	978	1.76
11	A₁	835	737	3.34
12	A₁	407	360	0.00
13	A₁	178	157	0.28
14	A₂	3540	3126	0.00
15	A₂	3477	3070	0.00
16	A₂	1690	1493	0.00
17	A₂	1385	1223	0.00
18	A₂	1108	978	0.00
19	A₂	802	709	0.00
20	A₂	183	162	0.00
21	A₂	43	38	0.00
22	B₁	3540	3126	1.20
23	B₁	3479	3073	0.50
24	B₁	1690	1493	7.34
25	B₁	1405	1241	0.03
26	B₁	1223	1080	0.03
27	B₁	882	779	15.21
28	B₁	478	422	0.23
29	B₁	155	137	0.02
30	B₁	57	50	0.07
31	B₂	3538	3124	0.29
32	B₂	3373	2979	6.24
33	B₂	3364	2971	2.06
34	B₂	1698	1499	3.47
35	B₂	1660	1466	0.32
36	B₂	1586	1401	0.00
37	B₂	1502	1326	8.69
38	B₂	1221	1078	55.83
39	B₂	1117	986	6.66
40	B₂	1055	932	27.06
41	B₂	633	559	3.10
42	B₂	278	246	3.93

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.341
C2	0.000	0.000	0.095
C3	0.000	1.309	-0.756
C4	0.000	-1.309	-0.756
C5	0.000	2.579	0.117
C6	0.000	-2.579	0.117
H7	0.885	1.293	-1.413
H8	-0.885	1.293	-1.413
H9	-0.885	-1.293	-1.413
H10	0.885	-1.293	-1.413
H11	0.000	3.479	-0.511
H12	-0.888	2.602	0.761
H13	0.888	2.602	0.761
H14	0.000	-3.479	-0.511
H15	0.888	-2.602	0.761
H16	-0.888	-2.602	0.761

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2454	2.4714	2.4714	2.8544	2.8544	3.1681	3.1681	3.1681	3.1681	3.9413	2.8098	2.8098	3.9413	2.8098	2.8098
C2	1.2454		1.5612	1.5612	2.5788	2.5788	2.1746	2.1746	2.1746	2.1746	3.5317	2.8290	2.8290	3.5317	2.8290	2.8290
C3	2.4714	1.5612		2.6178	1.5407	3.9843	1.1024	1.1024	2.8254	2.8254	2.1841	2.1823	2.1823	4.7943	4.2879	4.2879
C4	2.4714	1.5612	2.6178		3.9843	1.5407	2.8254	2.8254	1.1024	1.1024	4.7943	4.2879	4.2879	2.1841	2.1823	2.1823
C5	2.8544	2.5788	1.5407	3.9843		5.1574	2.1857	2.1857	4.2557	4.2557	1.0978	1.0974	1.0974	6.0904	5.2957	5.2957
C6	2.8544	2.5788	3.9843	1.5407	5.1574		4.2557	4.2557	2.1857	2.1857	6.0904	5.2957	5.2957	1.0978	1.0974	1.0974
H7	3.1681	2.1746	1.1024	2.8254	2.1857	4.2557		1.7694	3.1328	2.5854	2.5253	3.0961	2.5385	4.9363	4.4608	4.8001
H8	3.1681	2.1746	1.1024	2.8254	2.1857	4.2557	1.7694		2.5854	3.1328	2.5253	2.5385	3.0961	4.9363	4.8001	4.4608
H9	3.1681	2.1746	2.8254	1.1024	4.2557	2.1857	3.1328	2.5854		1.7694	4.9363	4.4608	4.8001	2.5253	3.0961	2.5385
H10	3.1681	2.1746	2.8254	1.1024	4.2557	2.1857	2.5854	3.1328	1.7694		4.9363	4.8001	4.4608	2.5253	2.5385	3.0961
H11	3.9413	3.5317	2.1841	4.7943	1.0978	6.0904	2.5253	2.5253	4.9363	4.9363		1.7824	1.7824	6.9584	6.2762	6.2762
H12	2.8098	2.8290	2.1823	4.2879	1.0974	5.2957	3.0961	2.5385	4.4608	4.8001	1.7824		1.7756	6.2762	5.4989	5.2043
H13	2.8098	2.8290	2.1823	4.2879	1.0974	5.2957	2.5385	3.0961	4.8001	4.4608	1.7824	1.7756		6.2762	5.2043	5.4989
H14	3.9413	3.5317	4.7943	2.1841	6.0904	1.0978	4.9363	4.9363	2.5253	2.5253	6.9584	6.2762	6.2762		1.7824	1.7824
H15	2.8098	2.8290	4.2879	2.1823	5.2957	1.0974	4.4608	4.8001	3.0961	2.5385	6.2762	5.4989	5.2043	1.7824		1.7756
H16	2.8098	2.8290	4.2879	2.1823	5.2957	1.0974	4.8001	4.4608	2.5385	3.0961	6.2762	5.2043	5.4989	1.7824	1.7756

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	123.030	O1	C2	C4	123.030
C2	C3	C5	112.476	C2	C3	H7	108.226
C2	C3	H8	108.226	C2	C4	C6	112.476
C2	C4	H9	108.226	C2	C4	H10	108.226
C3	C2	C4	113.940	C3	C5	H11	110.615
C3	C5	H12	110.504	C3	C5	H13	110.504
C4	C6	H14	110.615	C4	C6	H15	110.504
C4	C6	H16	110.504	C5	C3	H7	110.480
C5	C3	H8	110.480	C6	C4	H9	110.480
C6	C4	H10	110.480	H7	C3	H8	106.747
H9	C4	H10	106.747	H11	C5	H12	108.572
H11	C5	H13	108.572	H12	C5	H13	107.996
H14	C6	H15	108.572	H14	C6	H16	108.572
H15	C6	H16	107.996

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	O	-0.186
2	C	0.154
3	C	-0.161
4	C	-0.161
5	C	-0.231
6	C	-0.231
7	H	0.082
8	H	0.082
9	H	0.082
10	H	0.082
11	H	0.078
12	H	0.083
13	H	0.083
14	H	0.078
15	H	0.083
16	H	0.083

<r²>	218.984
(<r²>)^1/2	14.798

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

using model chemistry: HSEh1PBE/STO-3G

States and conformations

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