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	hartrees
Energy at 0K	-271.895021
Energy at 298.15K
HF Energy	-271.895021
Nuclear repulsion energy	235.749986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3140	3040	13.27
2	A'	3088	2990	43.32
3	A'	3041	2945	18.69
4	A'	3027	2931	7.23
5	A'	3015	2920	30.92
6	A'	2998	2903	15.40
7	A'	1771	1714	143.66
8	A'	1517	1469	4.93
9	A'	1499	1451	2.21
10	A'	1475	1428	19.07
11	A'	1456	1410	5.33
12	A'	1414	1370	0.95
13	A'	1390	1346	42.48
14	A'	1383	1339	14.71
15	A'	1318	1276	15.50
16	A'	1178	1141	69.49
17	A'	1127	1091	0.01
18	A'	1045	1012	0.25
19	A'	953	923	6.99
20	A'	899	870	10.89
21	A'	813	787	1.86
22	A'	585	567	11.38
23	A'	377	365	1.42
24	A'	328	318	2.56
25	A'	161	156	4.60
26	A"	3087	2990	71.56
27	A"	3083	2985	4.71
28	A"	3061	2964	1.53
29	A"	3021	2925	8.75
30	A"	1510	1462	5.63
31	A"	1485	1438	9.20
32	A"	1323	1281	0.15
33	A"	1249	1210	0.02
34	A"	1138	1102	0.45
35	A"	969	938	0.65
36	A"	822	796	0.38
37	A"	713	691	3.37
38	A"	464	449	0.05
39	A"	240	232	0.04
40	A"	87	85	0.03
41	A"	75	73	0.74
42	A"	31i	30i	0.49

Atom	x (Å)	y (Å)	z (Å)
C1	-2.416	1.349	0.000
C2	-1.468	0.153	0.000
C3	0.000	0.570	0.000
C4	0.990	-0.582	0.000
C5	2.455	-0.197	0.000
O6	0.629	-1.741	0.000
H7	-3.463	1.033	0.000
H8	-2.264	1.980	0.882
H9	-2.264	1.980	-0.882
H10	-1.658	-0.482	0.870
H11	-1.658	-0.482	-0.870
H12	0.222	1.200	-0.870
H13	0.222	1.200	0.870
H14	3.088	-1.084	0.000
H15	2.690	0.411	-0.879
H16	2.690	0.411	0.879

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5272	2.5391	3.9158	5.1108	4.3383	1.0929	1.0943	1.0943	2.1644	2.1644	2.7827	2.7827	6.0182	5.2655	5.2655
C2	1.5272		1.5257	2.5651	3.9380	2.8247	2.1809	2.1793	2.1793	1.0935	1.0935	2.1706	2.1706	4.7204	4.2571	4.2571
C3	2.5391	1.5257		1.5184	2.5718	2.3942	3.4937	2.8092	2.8092	2.1477	2.1477	1.0977	1.0977	3.5028	2.8341	2.8341
C4	3.9158	2.5651	1.5184		1.5143	1.2139	4.7367	4.2341	4.2341	2.7895	2.7895	2.1266	2.1266	2.1572	2.1556	2.1556
C5	5.1108	3.9380	2.5718	1.5143		2.3909	6.0441	5.2711	5.2711	4.2138	4.2138	2.7739	2.7739	1.0895	1.0943	1.0943
O6	4.3383	2.8247	2.3942	1.2139	2.3909		4.9432	4.7943	4.7943	2.7518	2.7518	3.0937	3.0937	2.5455	3.1062	3.1062
H7	1.0929	2.1809	3.4937	4.7367	6.0441	4.9432		1.7631	1.7631	2.5117	2.5117	3.7902	3.7902	6.8844	6.2460	6.2460
H8	1.0943	2.1793	2.8092	4.2341	5.2711	4.7943	1.7631		1.7630	2.5349	3.0811	3.1401	2.6059	6.2295	5.4865	5.1963
H9	1.0943	2.1793	2.8092	4.2341	5.2711	4.7943	1.7631	1.7630		3.0811	2.5349	2.6059	3.1401	6.2295	5.1963	5.4865
H10	2.1644	1.0935	2.1477	2.7895	4.2138	2.7518	2.5117	2.5349	3.0811		1.7400	3.0653	2.5232	4.8629	4.7709	4.4388
H11	2.1644	1.0935	2.1477	2.7895	4.2138	2.7518	2.5117	3.0811	2.5349	1.7400		2.5232	3.0653	4.8629	4.4388	4.7709
H12	2.7827	2.1706	1.0977	2.1266	2.7739	3.0937	3.7902	3.1401	2.6059	3.0653	2.5232		1.7410	3.7664	2.5905	3.1259
H13	2.7827	2.1706	1.0977	2.1266	2.7739	3.0937	3.7902	2.6059	3.1401	2.5232	3.0653	1.7410		3.7664	3.1259	2.5905
H14	6.0182	4.7204	3.5028	2.1572	1.0895	2.5455	6.8844	6.2295	6.2295	4.8629	4.8629	3.7664	3.7664		1.7791	1.7791
H15	5.2655	4.2571	2.8341	2.1556	1.0943	3.1062	6.2460	5.4865	5.1963	4.7709	4.4388	2.5905	3.1259	1.7791		1.7581
H16	5.2655	4.2571	2.8341	2.1556	1.0943	3.1062	6.2460	5.1963	5.4865	4.4388	4.7709	3.1259	2.5905	1.7791	1.7581

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.547	C1	C2	H10	110.258
C1	C2	H11	110.258	C2	C1	H7	111.606
C2	C1	H8	111.400	C2	C1	H9	111.400
C2	C3	C4	114.836	C2	C3	H12	110.604
C2	C3	H13	110.604	C3	C2	H10	109.048
C3	C2	H11	109.048	C3	C4	C5	115.988
C3	C4	O6	121.987	C4	C3	H12	107.668
C4	C3	H13	107.668	C4	C5	H14	110.829
C4	C5	H15	110.406	C4	C5	H16	110.406
C5	C4	O6	122.025	H7	C1	H8	107.437
H7	C1	H9	107.437	H8	C1	H9	107.333
H10	C2	H11	105.423	H12	C3	H13	104.934
H14	C5	H15	109.110	H14	C5	H16	109.110
H15	C5	H16	106.883

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

using model chemistry: TPSSh/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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Number	Element	Mulliken
1	C	-0.231
2	C	-0.101
3	C	-0.115
4	C	0.192
5	C	-0.212
6	O	-0.274
7	H	0.079
8	H	0.065
9	H	0.065
10	H	0.075
11	H	0.075
12	H	0.068
13	H	0.068
14	H	0.093
15	H	0.077
16	H	0.077

	x	y	z	Total
	0.689	2.563	0.000	2.654
CHELPG
AIM
ESP

	x	y	z
x	11.111	-0.513	0.000
y	-0.513	9.584	0.000
z	0.000	0.000	7.608

<r²>	228.394
(<r²>)^1/2	15.113

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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