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	hartrees
Energy at 0K	-271.892332
Energy at 298.15K
HF Energy	-271.892332
Nuclear repulsion energy	235.818768

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3137	3035	10.47
2	A'	3087	2986	38.20
3	A'	3042	2943	17.41
4	A'	3031	2932	5.93
5	A'	3019	2921	28.24
6	A'	2999	2901	14.68
7	A'	1778	1720	166.47
8	A'	1508	1459	6.98
9	A'	1491	1443	2.20
10	A'	1466	1419	21.88
11	A'	1450	1403	4.25
12	A'	1413	1367	0.83
13	A'	1397	1352	35.20
14	A'	1386	1341	26.21
15	A'	1326	1283	14.27
16	A'	1182	1144	68.21
17	A'	1128	1092	0.01
18	A'	1045	1011	0.17
19	A'	961	930	6.38
20	A'	902	873	11.37
21	A'	820	793	1.78
22	A'	594	574	11.45
23	A'	394	382	1.33
24	A'	338	327	2.35
25	A'	170	165	4.94
26	A"	3086	2985	64.57
27	A"	3082	2982	1.51
28	A"	3060	2960	1.27
29	A"	3019	2921	6.99
30	A"	1501	1452	6.37
31	A"	1477	1429	10.10
32	A"	1327	1284	0.07
33	A"	1255	1214	0.05
34	A"	1144	1107	0.71
35	A"	980	948	0.87
36	A"	834	807	0.39
37	A"	725	701	3.53
38	A"	476	460	0.18
39	A"	242	234	0.03
40	A"	89	86	0.11
41	A"	77	75	1.16
42	A"	48i	47i	0.26

Atom	x (Å)	y (Å)	z (Å)
C1	-2.414	1.361	0.000
C2	-1.471	0.160	0.000
C3	0.000	0.564	0.000
C4	0.990	-0.587	0.000
C5	2.454	-0.204	0.000
O6	0.632	-1.744	0.000
H7	-3.461	1.051	0.000
H8	-2.262	1.990	0.880
H9	-2.262	1.990	-0.880
H10	-1.668	-0.472	0.868
H11	-1.668	-0.472	-0.868
H12	0.226	1.193	-0.869
H13	0.226	1.193	0.869
H14	3.086	-1.090	0.000
H15	2.690	0.402	-0.878
H16	2.690	0.402	0.878

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5266	2.5426	3.9222	5.1135	4.3493	1.0913	1.0927	1.0927	2.1612	2.1612	2.7843	2.7843	6.0217	5.2673	5.2673
C2	1.5266		1.5256	2.5722	3.9419	2.8368	2.1797	2.1789	2.1789	1.0920	1.0920	2.1679	2.1679	4.7257	4.2596	4.2596
C3	2.5426	1.5256		1.5179	2.5711	2.3924	3.4949	2.8150	2.8150	2.1469	2.1469	1.0960	1.0960	3.5012	2.8342	2.8342
C4	3.9222	2.5722	1.5179		1.5128	1.2110	4.7425	4.2414	4.2414	2.7984	2.7984	2.1228	2.1228	2.1556	2.1534	2.1534
C5	5.1135	3.9419	2.5711	1.5128		2.3851	6.0462	5.2750	5.2750	4.2205	4.2205	2.7698	2.7698	1.0880	1.0925	1.0925
O6	4.3493	2.8368	2.3924	1.2110	2.3851		4.9555	4.8050	4.8050	2.7673	2.7673	3.0891	3.0891	2.5400	3.0998	3.0998
H7	1.0913	2.1797	3.4949	4.7425	6.0462	4.9555		1.7593	1.7593	2.5075	2.5075	3.7900	3.7900	6.8879	6.2469	6.2469
H8	1.0927	2.1789	2.8150	4.2414	5.2750	4.8050	1.7593		1.7598	2.5332	3.0777	3.1432	2.6119	6.2337	5.4892	5.2002
H9	1.0927	2.1789	2.8150	4.2414	5.2750	4.8050	1.7593	1.7598		3.0777	2.5332	2.6119	3.1432	6.2337	5.2002	5.4892
H10	2.1612	1.0920	2.1469	2.7984	4.2205	2.7673	2.5075	2.5332	3.0777		1.7361	3.0618	2.5215	4.8719	4.7752	4.4446
H11	2.1612	1.0920	2.1469	2.7984	4.2205	2.7673	2.5075	3.0777	2.5332	1.7361		2.5215	3.0618	4.8719	4.4446	4.7752
H12	2.7843	2.1679	1.0960	2.1228	2.7698	3.0891	3.7900	3.1432	2.6119	3.0618	2.5215		1.7375	3.7613	2.5883	3.1224
H13	2.7843	2.1679	1.0960	2.1228	2.7698	3.0891	3.7900	2.6119	3.1432	2.5215	3.0618	1.7375		3.7613	3.1224	2.5883
H14	6.0217	4.7257	3.5012	2.1556	1.0880	2.5400	6.8879	6.2337	6.2337	4.8719	4.8719	3.7613	3.7613		1.7753	1.7753
H15	5.2673	4.2596	2.8342	2.1534	1.0925	3.0998	6.2469	5.4892	5.2002	4.7752	4.4446	2.5883	3.1224	1.7753		1.7555
H16	5.2673	4.2596	2.8342	2.1534	1.0925	3.0998	6.2469	5.2002	5.4892	4.4446	4.7752	3.1224	2.5883	1.7753	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.822	C1	C2	H10	110.140
C1	C2	H11	110.140	C2	C1	H7	111.654
C2	C1	H8	111.509	C2	C1	H9	111.509
C2	C3	C4	115.373	C2	C3	H12	110.503
C2	C3	H13	110.503	C3	C2	H10	109.081
C3	C2	H11	109.081	C3	C4	C5	116.067
C3	C4	O6	122.083	C4	C3	H12	107.508
C4	C3	H13	107.508	C4	C5	H14	110.900
C4	C5	H15	110.454	C4	C5	H16	110.454
C5	C4	O6	121.850	H7	C1	H8	107.323
H7	C1	H9	107.323	H8	C1	H9	107.274
H10	C2	H11	105.294	H12	C3	H13	104.861
H14	C5	H15	109.008	H14	C5	H16	109.008
H15	C5	H16	106.915

All results from a given calculation for C₅H₁₀O (2-Pentanone)

using model chemistry: B3LYP/aug-cc-pVTZ

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 (2-Pentanone)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₅H₁₀O (2-Pentanone)