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	hartrees
Energy at 0K	-271.340881
Energy at 298.15K
HF Energy	-270.126072
Nuclear repulsion energy	240.360510

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3188	3005	17.93
2	A₁	3098	2921	1.65
3	A₁	3076	2899	19.09
4	A₁	1769	1668	90.41
5	A₁	1521	1434	6.05
6	A₁	1476	1392	20.81
7	A₁	1427	1345	10.46
8	A₁	1363	1285	3.60
9	A₁	1134	1069	1.35
10	A₁	1041	981	2.07
11	A₁	799	753	2.91
12	A₁	415	391	0.37
13	A₁	198	187	0.97
14	A₂	3192	3009	0.00
15	A₂	3110	2932	0.00
16	A₂	1516	1429	0.00
17	A₂	1271	1198	0.00
18	A₂	1009	951	0.00
19	A₂	714	673	0.00
20	A₂	233	219	0.00
21	A₂	14	13	0.00
22	B₁	3192	3009	28.63
23	B₁	3120	2941	10.16
24	B₁	1516	1429	15.57
25	B₁	1318	1242	0.54
26	B₁	1146	1080	0.18
27	B₁	824	777	8.11
28	B₁	468	441	0.00
29	B₁	214	202	0.29
30	B₁	70	66	0.30
31	B₂	3188	3005	11.81
32	B₂	3098	2920	37.13
33	B₂	3067	2891	11.50
34	B₂	1522	1434	11.73
35	B₂	1463	1379	2.64
36	B₂	1426	1344	0.12
37	B₂	1406	1325	40.09
38	B₂	1158	1092	46.56
39	B₂	1029	970	14.15
40	B₂	992	935	14.28
41	B₂	629	593	4.03
42	B₂	314	296	11.06

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.280
C2	0.000	0.000	0.065
C3	0.000	1.283	-0.733
C4	0.000	-1.283	-0.733
C5	0.000	2.525	0.133
C6	0.000	-2.525	0.133
H7	0.869	1.259	-1.395
H8	-0.869	1.259	-1.395
H9	-0.869	-1.259	-1.395
H10	0.869	-1.259	-1.395
H11	0.000	3.422	-0.479
H12	-0.875	2.545	0.777
H13	0.875	2.545	0.777
H14	0.000	-3.422	-0.479
H15	0.875	-2.545	0.777
H16	-0.875	-2.545	0.777

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2148	2.3867	2.3867	2.7726	2.7726	3.0811	3.0811	3.0811	3.0811	3.8477	2.7376	2.7376	3.8477	2.7376	2.7376
C2	1.2148		1.5105	1.5105	2.5254	2.5254	2.1145	2.1145	2.1145	2.1145	3.4651	2.7836	2.7836	3.4651	2.7836	2.7836
C3	2.3867	1.5105		2.5652	1.5143	3.9044	1.0924	1.0924	2.7664	2.7664	2.1544	2.1537	2.1537	4.7115	4.2065	4.2065
C4	2.3867	1.5105	2.5652		3.9044	1.5143	2.7664	2.7664	1.0924	1.0924	4.7115	4.2065	4.2065	2.1544	2.1537	2.1537
C5	2.7726	2.5254	1.5143	3.9044		5.0490	2.1660	2.1660	4.1721	4.1721	1.0868	1.0862	1.0862	5.9780	5.1844	5.1844
C6	2.7726	2.5254	3.9044	1.5143	5.0490		4.1721	4.1721	2.1660	2.1660	5.9780	5.1844	5.1844	1.0868	1.0862	1.0862
H7	3.0811	2.1145	1.0924	2.7664	2.1660	4.1721		1.7376	3.0595	2.5182	2.5042	3.0675	2.5238	4.8483	4.3802	4.7145
H8	3.0811	2.1145	1.0924	2.7664	2.1660	4.1721	1.7376		2.5182	3.0595	2.5042	2.5238	3.0675	4.8483	4.7145	4.3802
H9	3.0811	2.1145	2.7664	1.0924	4.1721	2.1660	3.0595	2.5182		1.7376	4.8483	4.3802	4.7145	2.5042	3.0675	2.5238
H10	3.0811	2.1145	2.7664	1.0924	4.1721	2.1660	2.5182	3.0595	1.7376		4.8483	4.7145	4.3802	2.5042	2.5238	3.0675
H11	3.8477	3.4651	2.1544	4.7115	1.0868	5.9780	2.5042	2.5042	4.8483	4.8483		1.7644	1.7644	6.8441	6.1601	6.1601
H12	2.7376	2.7836	2.1537	4.2065	1.0862	5.1844	3.0675	2.5238	4.3802	4.7145	1.7644		1.7498	6.1601	5.3820	5.0897
H13	2.7376	2.7836	2.1537	4.2065	1.0862	5.1844	2.5238	3.0675	4.7145	4.3802	1.7644	1.7498		6.1601	5.0897	5.3820
H14	3.8477	3.4651	4.7115	2.1544	5.9780	1.0868	4.8483	4.8483	2.5042	2.5042	6.8441	6.1601	6.1601		1.7644	1.7644
H15	2.7376	2.7836	4.2065	2.1537	5.1844	1.0862	4.3802	4.7145	3.0675	2.5238	6.1601	5.3820	5.0897	1.7644		1.7498
H16	2.7376	2.7836	4.2065	2.1537	5.1844	1.0862	4.7145	4.3802	2.5238	3.0675	6.1601	5.0897	5.3820	1.7644	1.7498

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.887	O1	C2	C4	121.887
C2	C3	C5	113.211	C2	C3	H7	107.564
C2	C3	H8	107.564	C2	C4	C6	113.211
C2	C4	H9	107.564	C2	C4	H10	107.564
C3	C2	C4	116.227	C3	C5	H11	110.774
C3	C5	H12	110.750	C3	C5	H13	110.750
C4	C6	H14	110.774	C4	C6	H15	110.750
C4	C6	H16	110.750	C5	C3	H7	111.364
C5	C3	H8	111.364	C6	C4	H9	111.364
C6	C4	H10	111.364	H7	C3	H8	105.366
H9	C4	H10	105.366	H11	C5	H12	108.575
H11	C5	H13	108.575	H12	C5	H13	107.310
H14	C6	H15	108.575	H14	C6	H16	108.575
H15	C6	H16	107.310

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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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: MP2=FULL/6-311+G(3df,2p)

States and conformations

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