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	hartrees
Energy at 0K	-271.459286
Energy at 298.15K
HF Energy	-271.185893
Nuclear repulsion energy	235.444236

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3037	9.91
2	A'	3153	2993	36.87
3	A'	3098	2941	17.71
4	A'	3082	2925	5.78
5	A'	3074	2918	26.89
6	A'	3049	2894	12.62
7	A'	1797	1706	108.83
8	A'	1557	1478	4.32
9	A'	1538	1460	2.58
10	A'	1517	1440	17.26
11	A'	1505	1428	2.74
12	A'	1460	1386	2.03
13	A'	1440	1367	42.55
14	A'	1429	1356	15.42
15	A'	1354	1285	14.78
16	A'	1211	1150	65.80
17	A'	1154	1095	0.13
18	A'	1076	1022	0.17
19	A'	984	934	3.78
20	A'	925	878	8.62
21	A'	838	796	0.68
22	A'	598	568	12.56
23	A'	397	377	1.09
24	A'	344	327	2.98
25	A'	177	168	4.53
26	A"	3152	2991	65.86
27	A"	3147	2987	5.42
28	A"	3128	2970	0.18
29	A"	3081	2924	9.22
30	A"	1551	1472	5.91
31	A"	1525	1448	10.77
32	A"	1353	1285	0.15
33	A"	1283	1218	0.00
34	A"	1169	1109	0.97
35	A"	1001	950	1.04
36	A"	857	813	0.36
37	A"	741	703	3.64
38	A"	477	453	0.11
39	A"	251	238	0.04
40	A"	100	95	0.04
41	A"	90	85	0.63
42	A"	7i	7i	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	-2.429	1.327	0.000
C2	-1.461	0.145	0.000
C3	0.000	0.587	0.000
C4	0.992	-0.567	0.000
C5	2.464	-0.196	0.000
O6	0.626	-1.732	0.000
H7	-3.468	0.986	0.000
H8	-2.286	1.958	0.883
H9	-2.286	1.958	-0.883
H10	-1.640	-0.490	0.873
H11	-1.640	-0.490	-0.873
H12	0.216	1.221	-0.872
H13	0.216	1.221	0.872
H14	3.070	-1.102	0.000
H15	2.706	0.408	-0.880
H16	2.706	0.408	0.880

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5286	2.5392	3.9105	5.1245	4.3233	1.0936	1.0949	1.0949	2.1654	2.1654	2.7867	2.7867	6.0119	5.2903	5.2903
C2	1.5286		1.5262	2.5539	3.9392	2.8062	2.1765	2.1795	2.1795	1.0941	1.0941	2.1744	2.1744	4.6992	4.2666	4.2666
C3	2.5392	1.5262		1.5219	2.5854	2.4018	3.4908	2.8081	2.8081	2.1476	2.1476	1.0992	1.0992	3.5043	2.8512	2.8512
C4	3.9105	2.5539	1.5219		1.5175	1.2209	4.7227	4.2310	4.2310	2.7740	2.7740	2.1350	2.1350	2.1458	2.1591	2.1591
C5	5.1245	3.9392	2.5854	1.5175		2.3945	6.0484	5.2898	5.2898	4.2057	4.2057	2.7969	2.7969	1.0900	1.0949	1.0949
O6	4.3233	2.8062	2.4018	1.2209	2.3945		4.9139	4.7827	4.7827	2.7270	2.7270	3.1055	3.1055	2.5237	3.1108	3.1108
H7	1.0936	2.1765	3.4908	4.7227	6.0484	4.9139		1.7670	1.7670	2.5067	2.5067	3.7926	3.7926	6.8634	6.2630	6.2630
H8	1.0949	2.1795	2.8081	4.2310	5.2898	4.7827	1.7670		1.7669	2.5325	3.0817	3.1437	2.6080	6.2317	5.5167	5.2271
H9	1.0949	2.1795	2.8081	4.2310	5.2898	4.7827	1.7670	1.7669		3.0817	2.5325	2.6080	3.1437	6.2317	5.2271	5.5167
H10	2.1654	1.0941	2.1476	2.7740	4.2057	2.7270	2.5067	2.5325	3.0817		1.7452	3.0683	2.5241	4.8291	4.7714	4.4377
H11	2.1654	1.0941	2.1476	2.7740	4.2057	2.7270	2.5067	3.0817	2.5325	1.7452		2.5241	3.0683	4.8291	4.4377	4.7714
H12	2.7867	2.1744	1.0992	2.1350	2.7969	3.1055	3.7926	3.1437	2.6080	3.0683	2.5241		1.7440	3.7821	2.6196	3.1517
H13	2.7867	2.1744	1.0992	2.1350	2.7969	3.1055	3.7926	2.6080	3.1437	2.5241	3.0683	1.7440		3.7821	3.1517	2.6196
H14	6.0119	4.6992	3.5043	2.1458	1.0900	2.5237	6.8634	6.2317	6.2317	4.8291	4.8291	3.7821	3.7821		1.7854	1.7854
H15	5.2903	4.2666	2.8512	2.1591	1.0949	3.1108	6.2630	5.5167	5.2271	4.7714	4.4377	2.6196	3.1517	1.7854		1.7609
H16	5.2903	4.2666	2.8512	2.1591	1.0949	3.1108	6.2630	5.2271	5.5167	4.4377	4.7714	3.1517	2.6196	1.7854	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.453	C1	C2	H10	110.205
C1	C2	H11	110.205	C2	C1	H7	111.122
C2	C1	H8	111.282	C2	C1	H9	111.282
C2	C3	C4	113.833	C2	C3	H12	110.784
C2	C3	H13	110.784	C3	C2	H10	108.977
C3	C2	H11	108.977	C3	C4	C5	116.563
C3	C4	O6	121.865	C4	C3	H12	108.007
C4	C3	H13	108.007	C4	C5	H14	109.671
C4	C5	H15	110.433	C4	C5	H16	110.433
C5	C4	O6	121.572	H7	C1	H8	107.692
H7	C1	H9	107.692	H8	C1	H9	107.590
H10	C2	H11	105.795	H12	C3	H13	104.995
H14	C5	H15	109.603	H14	C5	H16	109.603
H15	C5	H16	107.056

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

using model chemistry: B2PLYP/6-31G*

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	-0.465
2	C	-0.265
3	C	-0.377
4	C	0.484
5	C	-0.548
6	O	-0.482
7	H	0.158
8	H	0.147
9	H	0.147
10	H	0.163
11	H	0.163
12	H	0.166
13	H	0.166
14	H	0.193
15	H	0.175
16	H	0.175

	x	y	z
x	9.151	-0.261	0.000
y	-0.261	8.314	0.000
z	0.000	0.000	6.609

<r²>	228.603
(<r²>)^1/2	15.120

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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