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	hartrees
Energy at 0K	-271.576772
Energy at 298.15K
HF Energy	-271.576772
Nuclear repulsion energy	236.829169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3166	3043	8.86
2	A'	3118	2997	33.45
3	A'	3064	2945	16.92
4	A'	3049	2931	4.49
5	A'	3038	2920	26.56
6	A'	3021	2903	14.10
7	A'	1821	1750	155.94
8	A'	1501	1443	7.25
9	A'	1483	1426	2.70
10	A'	1458	1401	21.26
11	A'	1441	1385	2.90
12	A'	1407	1352	6.34
13	A'	1402	1347	50.74
14	A'	1378	1324	32.70
15	A'	1322	1270	17.28
16	A'	1187	1141	56.11
17	A'	1137	1093	0.12
18	A'	1069	1028	0.16
19	A'	960	923	3.30
20	A'	918	883	10.17
21	A'	833	800	1.94
22	A'	601	577	12.09
23	A'	392	377	1.34
24	A'	340	327	2.68
25	A'	169	162	4.87
26	A"	3115	2994	57.86
27	A"	3113	2992	1.28
28	A"	3089	2969	0.41
29	A"	3048	2930	6.51
30	A"	1494	1436	7.33
31	A"	1468	1411	11.34
32	A"	1321	1270	0.06
33	A"	1247	1199	0.03
34	A"	1140	1095	1.05
35	A"	972	934	0.97
36	A"	826	794	0.70
37	A"	720	692	4.23
38	A"	475	457	0.02
39	A"	245	235	0.04
40	A"	92	88	0.03
41	A"	75	72	0.84
42	A"	44i	42i	0.44

Atom	x (Å)	y (Å)	z (Å)
C1	-2.405	1.338	0.000
C2	-1.456	0.151	0.000
C3	0.000	0.574	0.000
C4	0.983	-0.575	0.000
C5	2.444	-0.203	0.000
O6	0.622	-1.726	0.000
H7	-3.447	1.013	0.000
H8	-2.256	1.967	0.881
H9	-2.256	1.967	-0.881
H10	-1.642	-0.483	0.869
H11	-1.642	-0.483	-0.869
H12	0.225	1.205	-0.868
H13	0.225	1.205	0.868
H14	3.056	-1.101	0.000
H15	2.680	0.405	-0.877
H16	2.680	0.405	0.877

	C1	C2	C3	C4	C5	O6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5194	2.5235	3.8907	5.0876	4.3073	1.0911	1.0929	1.0929	2.1574	2.1574	2.7731	2.7731	5.9812	5.2439	5.2439
C2	1.5194		1.5160	2.5448	3.9157	2.8007	2.1691	2.1709	2.1709	1.0922	1.0922	2.1661	2.1661	4.6829	4.2356	4.2356
C3	2.5235	1.5160		1.5116	2.5640	2.3825	3.4745	2.7939	2.7939	2.1374	2.1374	1.0972	1.0972	3.4851	2.8250	2.8250
C4	3.8907	2.5448	1.5116		1.5073	1.2067	4.7056	4.2102	4.2102	2.7668	2.7668	2.1206	2.1206	2.1390	2.1467	2.1467
C5	5.0876	3.9157	2.5640	1.5073		2.3746	6.0145	5.2505	5.2505	4.1865	4.1865	2.7673	2.7673	1.0874	1.0928	1.0928
O6	4.3073	2.8007	2.3825	1.2067	2.3746		4.9050	4.7643	4.7643	2.7254	2.7254	3.0832	3.0832	2.5130	3.0895	3.0895
H7	1.0911	2.1691	3.4745	4.7056	6.0145	4.9050		1.7622	1.7622	2.5002	2.5002	3.7781	3.7781	6.8380	6.2190	6.2190
H8	1.0929	2.1709	2.7939	4.2102	5.2505	4.7643	1.7622		1.7620	2.5259	3.0732	3.1297	2.5952	6.1973	5.4674	5.1770
H9	1.0929	2.1709	2.7939	4.2102	5.2505	4.7643	1.7622	1.7620		3.0732	2.5259	2.5952	3.1297	6.1973	5.1770	5.4674
H10	2.1574	1.0922	2.1374	2.7668	4.1865	2.7254	2.5002	2.5259	3.0732		1.7389	3.0590	2.5175	4.8179	4.7454	4.4123
H11	2.1574	1.0922	2.1374	2.7668	4.1865	2.7254	2.5002	3.0732	2.5259	1.7389		2.5175	3.0590	4.8179	4.4123	4.7454
H12	2.7731	2.1661	1.0972	2.1206	2.7673	3.0832	3.7781	3.1297	2.5952	3.0590	2.5175		1.7365	3.7535	2.5820	3.1165
H13	2.7731	2.1661	1.0972	2.1206	2.7673	3.0832	3.7781	2.5952	3.1297	2.5175	3.0590	1.7365		3.7535	3.1165	2.5820
H14	5.9812	4.6829	3.4851	2.1390	1.0874	2.5130	6.8380	6.1973	6.1973	4.8179	4.8179	3.7535	3.7535		1.7829	1.7829
H15	5.2439	4.2356	2.8250	2.1467	1.0928	3.0895	6.2190	5.4674	5.1770	4.7454	4.4123	2.5820	3.1165	1.7829		1.7540
H16	5.2439	4.2356	2.8250	2.1467	1.0928	3.0895	6.2190	5.1770	5.4674	4.4123	4.7454	3.1165	2.5820	1.7829	1.7540

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.480	C1	C2	H10	110.319
C1	C2	H11	110.319	C2	C1	H7	111.327
C2	C1	H8	111.358	C2	C1	H9	111.358
C2	C3	C4	114.395	C2	C3	H12	110.956
C2	C3	H13	110.956	C3	C2	H10	108.985
C3	C2	H11	108.985	C3	C4	C5	116.279
C3	C4	O6	122.033	C4	C3	H12	107.691
C4	C3	H13	107.691	C4	C5	H14	109.999
C4	C5	H15	110.294	C4	C5	H16	110.294
C5	C4	O6	121.689	H7	C1	H8	107.579
H7	C1	H9	107.579	H8	C1	H9	107.437
H10	C2	H11	105.502	H12	C3	H13	104.618
H14	C5	H15	109.723	H14	C5	H16	109.723
H15	C5	H16	106.753

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

using model chemistry: HSEh1PBE/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	-0.301
2	C	-0.160
3	C	-0.179
4	C	0.193
5	C	-0.285
6	O	-0.263
7	H	0.104
8	H	0.089
9	H	0.089
10	H	0.101
11	H	0.101
12	H	0.096
13	H	0.096
14	H	0.116
15	H	0.100
16	H	0.100

	x	y	z	Total
	0.707	2.614	0.000	2.708
CHELPG
AIM
ESP

	x	y	z
x	10.862	-0.473	0.000
y	-0.473	9.467	0.000
z	0.000	0.000	7.562

<r²>	226.373
(<r²>)^1/2	15.046

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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