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	hartrees
Energy at 0K	-271.750030
Energy at 298.15K
HF Energy	-271.750030
Nuclear repulsion energy	239.181238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3156	3024	27.59
2	A₁	3073	2944	1.51
3	A₁	3054	2926	27.11
4	A₁	1808	1733	137.27
5	A₁	1476	1415	7.32
6	A₁	1443	1383	17.22
7	A₁	1399	1341	14.63
8	A₁	1346	1290	3.38
9	A₁	1125	1078	1.49
10	A₁	1034	991	2.76
11	A₁	795	762	2.40
12	A₁	412	395	0.48
13	A₁	192	184	1.05
14	A₂	3161	3029	0.00
15	A₂	3079	2951	0.00
16	A₂	1469	1408	0.00
17	A₂	1252	1200	0.00
18	A₂	991	949	0.00
19	A₂	698	669	0.00
20	A₂	199	191	0.00
21	A₂	20	19	0.00
22	B₁	3161	3029	42.29
23	B₁	3090	2961	15.75
24	B₁	1469	1408	15.29
25	B₁	1299	1245	0.41
26	B₁	1131	1084	0.10
27	B₁	817	783	9.88
28	B₁	468	448	0.00
29	B₁	179	172	0.29
30	B₁	69	66	0.36
31	B₂	3155	3024	13.54
32	B₂	3072	2944	46.19
33	B₂	3044	2917	17.23
34	B₂	1477	1416	15.30
35	B₂	1429	1370	1.21
36	B₂	1402	1343	10.63
37	B₂	1389	1331	32.41
38	B₂	1146	1098	47.23
39	B₂	1013	971	21.27
40	B₂	985	944	11.19
41	B₂	626	600	4.04
42	B₂	301	289	12.61

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.286
C2	0.000	0.000	0.072
C3	0.000	1.288	-0.727
C4	0.000	-1.288	-0.727
C5	0.000	2.544	0.126
C6	0.000	-2.544	0.126
H7	0.873	1.261	-1.397
H8	-0.873	1.261	-1.397
H9	-0.873	-1.261	-1.397
H10	0.873	-1.261	-1.397
H11	0.000	3.439	-0.507
H12	-0.882	2.577	0.774
H13	0.882	2.577	0.774
H14	0.000	-3.439	-0.507
H15	0.882	-2.577	0.774
H16	-0.882	-2.577	0.774

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2136	2.3893	2.3893	2.7962	2.7962	3.0904	3.0904	3.0904	3.0904	3.8789	2.7718	2.7718	3.8789	2.7718	2.7718
C2	1.2136		1.5155	1.5155	2.5447	2.5447	2.1241	2.1241	2.1241	2.1241	3.4880	2.8132	2.8132	3.4880	2.8132	2.8132
C3	2.3893	1.5155		2.5757	1.5181	3.9256	1.1012	1.1012	2.7766	2.7766	2.1628	2.1666	2.1666	4.7324	4.2392	4.2392
C4	2.3893	1.5155	2.5757		3.9256	1.5181	2.7766	2.7766	1.1012	1.1012	4.7324	4.2392	4.2392	2.1628	2.1666	2.1666
C5	2.7962	2.5447	1.5181	3.9256		5.0883	2.1741	2.1741	4.1906	4.1906	1.0965	1.0957	1.0957	6.0170	5.2373	5.2373
C6	2.7962	2.5447	3.9256	1.5181	5.0883		4.1906	4.1906	2.1741	2.1741	6.0170	5.2373	5.2373	1.0965	1.0957	1.0957
H7	3.0904	2.1241	1.1012	2.7766	2.1741	4.1906		1.7465	3.0679	2.5223	2.5098	3.0870	2.5391	4.8631	4.4100	4.7467
H8	3.0904	2.1241	1.1012	2.7766	2.1741	4.1906	1.7465		2.5223	3.0679	2.5098	2.5391	3.0870	4.8631	4.7467	4.4100
H9	3.0904	2.1241	2.7766	1.1012	4.1906	2.1741	3.0679	2.5223		1.7465	4.8631	4.4100	4.7467	2.5098	3.0870	2.5391
H10	3.0904	2.1241	2.7766	1.1012	4.1906	2.1741	2.5223	3.0679	1.7465		4.8631	4.7467	4.4100	2.5098	2.5391	3.0870
H11	3.8789	3.4880	2.1628	4.7324	1.0965	6.0170	2.5098	2.5098	4.8631	4.8631		1.7790	1.7790	6.8790	6.2148	6.2148
H12	2.7718	2.8132	2.1666	4.2392	1.0957	5.2373	3.0870	2.5391	4.4100	4.7467	1.7790		1.7648	6.2148	5.4484	5.1546
H13	2.7718	2.8132	2.1666	4.2392	1.0957	5.2373	2.5391	3.0870	4.7467	4.4100	1.7790	1.7648		6.2148	5.1546	5.4484
H14	3.8789	3.4880	4.7324	2.1628	6.0170	1.0965	4.8631	4.8631	2.5098	2.5098	6.8790	6.2148	6.2148		1.7790	1.7790
H15	2.7718	2.8132	4.2392	2.1666	5.2373	1.0957	4.4100	4.7467	3.0870	2.5391	6.2148	5.4484	5.1546	1.7790		1.7648
H16	2.7718	2.8132	4.2392	2.1666	5.2373	1.0957	4.7467	4.4100	2.5391	3.0870	6.2148	5.1546	5.4484	1.7790	1.7648

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.812	O1	C2	C4	121.812
C2	C3	C5	114.038	C2	C3	H7	107.477
C2	C3	H8	107.477	C2	C4	C6	114.038
C2	C4	H9	107.477	C2	C4	H10	107.477
C3	C2	C4	116.375	C3	C5	H11	110.591
C3	C5	H12	110.942	C3	C5	H13	110.942
C4	C6	H14	110.591	C4	C6	H15	110.942
C4	C6	H16	110.942	C5	C3	H7	111.211
C5	C3	H8	111.211	C6	C4	H9	111.211
C6	C4	H10	111.211	H7	C3	H8	104.926
H9	C4	H10	104.926	H11	C5	H12	108.486
H11	C5	H13	108.486	H12	C5	H13	107.282
H14	C6	H15	108.486	H14	C6	H16	108.486
H15	C6	H16	107.282

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	-0.618
2	C	0.120
3	C	0.374
4	C	0.374
5	C	0.471
6	C	0.471
7	H	-0.142
8	H	-0.142
9	H	-0.142
10	H	-0.142
11	H	-0.111
12	H	-0.100
13	H	-0.100
14	H	-0.111
15	H	-0.100
16	H	-0.100

<r²>	214.869
(<r²>)^1/2	14.658

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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