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	hartrees
Energy at 0K	-271.457275
Energy at 298.15K	-271.467853
HF Energy	-271.182833
Nuclear repulsion energy	244.152516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3201	3038	9.76
2	A	3163	3002	21.16
3	A	3156	2996	59.31
4	A	3154	2994	24.70
5	A	3153	2992	5.67
6	A	3148	2989	6.20
7	A	3101	2944	5.45
8	A	3087	2930	6.17
9	A	3079	2923	11.30
10	A	3077	2921	22.32
11	A	1790	1699	129.89
12	A	1560	1481	16.65
13	A	1555	1476	5.90
14	A	1544	1466	3.04
15	A	1540	1462	0.93
16	A	1524	1447	8.84
17	A	1514	1437	10.59
18	A	1464	1390	3.12
19	A	1442	1369	3.43
20	A	1430	1357	36.70
21	A	1383	1312	2.03
22	A	1362	1292	1.37
23	A	1286	1220	47.76
24	A	1215	1154	2.64
25	A	1153	1095	0.99
26	A	1118	1061	18.73
27	A	1037	985	1.63
28	A	991	941	0.92
29	A	964	915	18.27
30	A	954	906	1.37
31	A	915	869	3.89
32	A	732	695	4.49
33	A	604	573	0.31
34	A	529	502	7.54
35	A	497	472	5.03
36	A	337	320	1.40
37	A	277	263	1.39
38	A	261	247	0.29
39	A	241	229	0.19
40	A	214	203	0.46
41	A	139	132	0.15
42	A	48	46	3.06

Atom	x (Å)	y (Å)	z (Å)
O1	1.609	-0.317	-1.099
C2	0.819	-0.037	-0.215
H3	1.965	1.250	1.064
H4	1.949	-0.435	1.552
H5	0.532	0.572	1.883
C6	1.327	0.379	1.161
H7	-0.799	-0.423	-1.488
C8	-0.690	-0.108	-0.448
H9	-0.985	2.015	-0.856
H10	-0.793	-2.182	0.266
H11	-1.320	1.566	0.816
H12	-1.214	-0.978	1.500
H13	-2.357	-1.337	0.204
H14	-2.461	1.136	-0.450
C15	-1.293	-1.230	0.438
C16	-1.394	1.220	-0.220

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2182	2.6948	2.6749	3.2928	2.3811	2.4424	2.3989	3.4974	3.3336	3.9741	3.8940	4.2973	4.3706	3.4092	3.4870
C2	1.2182		2.1463	2.1342	2.2034	1.5240	2.0953	1.5288	2.8072	2.7260	2.8651	2.8215	3.4571	3.4920	2.5125	2.5460
H3	2.6948	2.1463		1.7544	1.7844	1.0847	4.1180	3.3439	3.6028	4.4748	3.3101	3.9068	5.1102	4.6800	4.1427	3.5972
H4	2.6749	2.1342	1.7544		1.7694	1.0965	4.0978	3.3269	4.5177	3.4956	3.9026	3.2094	4.6005	5.0916	3.5188	4.1300
H5	3.2928	2.2034	1.7844	1.7694		1.0910	3.7586	2.7183	3.4477	3.4576	2.3574	2.3662	3.8484	3.8371	2.9441	2.9250
C6	2.3811	1.5240	1.0847	1.0965	1.0910		3.4898	2.6251	3.4771	3.4424	2.9212	2.9002	4.1744	4.1854	3.1582	3.1654
H7	2.4424	2.0953	4.1180	4.0978	3.7586	3.4898		1.0923	2.5257	2.4844	3.0876	3.0672	2.4744	2.5038	2.1459	2.1592
C8	2.3989	1.5288	3.3439	3.3269	2.7183	2.6251	1.0923		2.1818	2.1963	2.1896	2.1968	2.1712	2.1643	1.5518	1.5205
H9	3.4974	2.8072	3.6028	4.5177	3.4477	3.4771	2.5257	2.1818		4.3490	1.7631	3.8157	3.7738	1.7650	3.5069	1.0969
H10	3.3336	2.7260	4.4748	3.4956	3.4576	3.4424	2.4844	2.1963	4.3490		3.8243	1.7748	1.7785	3.7826	1.0896	3.4893
H11	3.9741	2.8651	3.3101	3.9026	2.3574	2.9212	3.0876	2.1896	1.7631	3.8243		2.6359	3.1424	1.7578	2.8208	1.0945
H12	3.8940	2.8215	3.9068	3.2094	2.3662	2.9002	3.0672	2.1968	3.8157	1.7748	2.6359		1.7646	3.1349	1.0942	2.7969
H13	4.2973	3.4571	5.1102	4.6005	3.8484	4.1744	2.4744	2.1712	3.7738	1.7785	3.1424	1.7646		2.5605	1.0939	2.7652
H14	4.3706	3.4920	4.6800	5.0916	3.8371	4.1854	2.5038	2.1643	1.7650	3.7826	1.7578	3.1349	2.5605		2.7839	1.0946
C15	3.4092	2.5125	4.1427	3.5188	2.9441	3.1582	2.1459	1.5518	3.5069	1.0896	2.8208	1.0942	1.0939	2.7839		2.5389
C16	3.4870	2.5460	3.5972	4.1300	2.9250	3.1654	2.1592	1.5205	1.0969	3.4893	1.0945	2.7969	2.7652	1.0946	2.5389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.118	O1	C2	C8	121.270
C2	C6	H3	109.576	C2	C6	H4	107.949
C2	C6	H5	113.802	C2	C8	H7	104.915
C2	C8	C15	109.284	C2	C8	C16	113.221
H3	C6	H4	107.096	H3	C6	H5	110.197
H4	C6	H5	107.967	C6	C2	C8	118.609
H7	C8	C15	107.217	H7	C8	C16	110.389
C8	C15	H10	111.300	C8	C15	H12	111.066
C8	C15	H13	109.071	C8	C16	H9	111.920
C8	C16	H11	112.700	C8	C16	H14	110.659
H9	C16	H11	107.136	H9	C16	H14	107.293
H10	C15	H12	108.721	H10	C15	H13	109.080
H11	C16	H14	106.831	H12	C15	H13	107.509
C15	C8	C16	111.455

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)

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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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	O	-0.488
2	C	0.492
3	H	0.184
4	H	0.194
5	H	0.172
6	C	-0.559
7	H	0.176
8	C	-0.191
9	H	0.163
10	H	0.175
11	H	0.154
12	H	0.152
13	H	0.164
14	H	0.164
15	C	-0.475
16	C	-0.477

	x	y	z
x	8.661	-0.138	-0.074
y	-0.138	7.864	0.376
z	-0.074	0.376	7.304

<r²>	180.349
(<r²>)^1/2	13.429

All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₅H₁₀O (2-Butanone, 3-methyl-)