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	hartrees
Energy at 0K	-270.133908
Energy at 298.15K	-270.144677
Nuclear repulsion energy	237.212875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3273	2980	17.41
2	A'	3215	2927	59.49
3	A'	3180	2895	14.65
4	A'	3168	2884	12.80
5	A'	3150	2867	37.55
6	A'	3142	2861	13.73
7	A'	1972	1796	230.51
8	A'	1627	1481	6.13
9	A'	1608	1464	1.48
10	A'	1585	1443	21.31
11	A'	1576	1435	0.71
12	A'	1547	1408	31.10
13	A'	1537	1399	10.77
14	A'	1519	1383	12.79
15	A'	1444	1315	6.74
16	A'	1283	1168	67.67
17	A'	1216	1107	0.26
18	A'	1110	1011	0.32
19	A'	1043	949	7.02
20	A'	963	876	6.32
21	A'	887	807	0.05
22	A'	639	582	19.90
23	A'	422	384	1.45
24	A'	362	330	3.28
25	A'	186	169	5.42
26	A"	3224	2935	96.95
27	A"	3219	2931	1.92
28	A"	3189	2904	9.91
29	A"	3164	2881	8.92
30	A"	1616	1471	5.36
31	A"	1599	1455	9.47
32	A"	1436	1308	0.06
33	A"	1364	1242	0.10
34	A"	1251	1139	0.87
35	A"	1065	969	0.96
36	A"	904	823	0.09
37	A"	783	712	3.00
38	A"	519	473	1.39
39	A"	262	239	0.01
40	A"	111	101	0.12
41	A"	104	95	1.60
42	A"	11	10	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.407	1.352	0.000
C2	-1.464	0.154	0.000
C3	0.000	0.569	0.000
C4	0.983	-0.584	0.000
C5	2.449	-0.214	0.000
O6	0.631	-1.718	0.000
H7	-3.442	1.030	0.000
H8	-2.256	1.974	0.876
H9	-2.256	1.974	-0.876
H10	-1.658	-0.468	0.865
H11	-1.658	-0.468	-0.865
H12	0.224	1.190	-0.865
H13	0.224	1.190	0.865
H14	3.054	-1.107	0.000
H15	2.682	0.385	-0.873
H16	2.682	0.385	0.873

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5249	2.5315	3.9042	5.1022	4.3196	1.0834	1.0852	1.0852	2.1506	2.1506	2.7745	2.7745	5.9892	5.2534	5.2534
C2	1.5249		1.5223	2.5560	3.9302	2.8098	2.1629	2.1700	2.1700	1.0832	1.0832	2.1613	2.1613	4.6906	4.2435	4.2435
C3	2.5315	1.5223		1.5155	2.5708	2.3733	3.4725	2.7984	2.7984	2.1387	2.1387	1.0877	1.0877	3.4836	2.8265	2.8265
C4	3.9042	2.5560	1.5155		1.5118	1.1876	4.7098	4.2194	4.2194	2.7810	2.7810	2.1146	2.1146	2.1358	2.1422	2.1422
C5	5.1022	3.9302	2.5708	1.5118		2.3596	6.0203	5.2621	5.2621	4.2041	4.2041	2.7692	2.7692	1.0791	1.0843	1.0843
O6	4.3196	2.8098	2.3733	1.1876	2.3596		4.9133	4.7685	4.7685	2.7475	2.7475	3.0614	3.0614	2.4985	3.0650	3.0650
H7	1.0834	2.1629	3.4725	4.7098	6.0203	4.9133		1.7508	1.7508	2.4854	2.4854	3.7696	3.7696	6.8379	6.2192	6.2192
H8	1.0852	2.1700	2.7984	4.2194	5.2621	4.7685	1.7508		1.7521	2.5150	3.0590	3.1299	2.6010	6.2013	5.4744	5.1874
H9	1.0852	2.1700	2.7984	4.2194	5.2621	4.7685	1.7508	1.7521		3.0590	2.5150	2.6010	3.1299	6.2013	5.1874	5.4744
H10	2.1506	1.0832	2.1387	2.7810	4.2041	2.7475	2.4854	2.5150	3.0590		1.7308	3.0469	2.5079	4.8324	4.7521	4.4227
H11	2.1506	1.0832	2.1387	2.7810	4.2041	2.7475	2.4854	3.0590	2.5150	1.7308		2.5079	3.0469	4.8324	4.4227	4.7521
H12	2.7745	2.1613	1.0877	2.1146	2.7692	3.0614	3.7696	3.1299	2.6010	3.0469	2.5079		1.7299	3.7461	2.5865	3.1163
H13	2.7745	2.1613	1.0877	2.1146	2.7692	3.0614	3.7696	2.6010	3.1299	2.5079	3.0469	1.7299		3.7461	3.1163	2.5865
H14	5.9892	4.6906	3.4836	2.1358	1.0791	2.4985	6.8379	6.2013	6.2013	4.8324	4.8324	3.7461	3.7461		1.7688	1.7688
H15	5.2534	4.2435	2.8265	2.1422	1.0843	3.0650	6.2192	5.4744	5.1874	4.7521	4.4227	2.5865	3.1163	1.7688		1.7465
H16	5.2534	4.2435	2.8265	2.1422	1.0843	3.0650	6.2192	5.1874	5.4744	4.4227	4.7521	3.1163	2.5865	1.7688	1.7465

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.355	C1	C2	H10	109.937
C1	C2	H11	109.937	C2	C1	H7	110.905
C2	C1	H8	111.369	C2	C1	H9	111.369
C2	C3	C4	114.579	C2	C3	H12	110.709
C2	C3	H13	110.709	C3	C2	H10	109.178
C3	C2	H11	109.178	C3	C4	C5	116.248
C3	C4	O6	122.337	C4	C3	H12	107.505
C4	C3	H13	107.505	C4	C5	H14	109.917
C4	C5	H15	110.116	C4	C5	H16	110.116
C5	C4	O6	121.415	H7	C1	H8	107.678
H7	C1	H9	107.678	H8	C1	H9	107.662
H10	C2	H11	106.057	H12	C3	H13	105.354
H14	C5	H15	109.684	H14	C5	H16	109.684
H15	C5	H16	107.284

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

using model chemistry: HF/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.949
2	C	-0.434
3	C	-0.221
4	C	0.459
5	C	-0.841
6	O	-0.844
7	H	0.287
8	H	0.271
9	H	0.271
10	H	0.249
11	H	0.249
12	H	0.285
13	H	0.285
14	H	0.311
15	H	0.311
16	H	0.311

	x	y	z	Total
	0.759	2.913	0.000	3.011
CHELPG
AIM
ESP

	x	y	z
x	10.290	-0.405	0.000
y	-0.405	9.302	0.000
z	0.000	0.000	7.526

<r²>	227.162
(<r²>)^1/2	15.072

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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