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	hartrees
Energy at 0K	-270.137174
Energy at 298.15K	-270.148098
HF Energy	-270.137174
Nuclear repulsion energy	245.944866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3278	2971	16.93
2	A	3237	2934	54.12
3	A	3232	2930	41.17
4	A	3231	2928	50.04
5	A	3221	2919	27.03
6	A	3218	2917	10.51
7	A	3198	2899	0.88
8	A	3177	2880	7.33
9	A	3164	2868	14.22
10	A	3160	2864	31.45
11	A	1969	1785	256.69
12	A	1629	1477	16.69
13	A	1623	1471	5.85
14	A	1613	1462	2.17
15	A	1608	1457	1.02
16	A	1598	1449	7.65
17	A	1584	1435	11.50
18	A	1547	1402	3.68
19	A	1526	1383	3.04
20	A	1522	1379	32.04
21	A	1471	1333	2.34
22	A	1458	1321	2.18
23	A	1366	1238	45.45
24	A	1287	1166	4.23
25	A	1224	1110	1.23
26	A	1190	1078	14.42
27	A	1097	994	2.37
28	A	1041	944	0.48
29	A	1025	929	16.09
30	A	1006	912	0.53
31	A	955	866	2.91
32	A	769	697	3.74
33	A	655	593	1.21
34	A	564	512	12.34
35	A	534	484	5.98
36	A	356	323	1.62
37	A	291	264	1.76
38	A	274	248	0.40
39	A	253	229	0.45
40	A	225	204	0.68
41	A	139	126	0.04
42	A	56	51	4.75

Atom	x (Å)	y (Å)	z (Å)
O1	1.539	-0.860	-0.775
C2	0.815	-0.134	-0.172
H3	1.332	1.855	0.382
H4	2.425	0.621	0.997
H5	0.835	0.868	1.734
C6	1.390	0.860	0.805
H7	-0.814	-0.767	-1.300
C8	-0.690	-0.219	-0.375
H9	-0.919	1.734	-1.310
H10	-0.853	-2.025	0.825
H11	-1.315	1.721	0.398
H12	-1.223	-0.557	1.714
H13	-2.372	-1.194	0.562
H14	-2.412	1.013	-0.760
C15	-1.316	-1.049	0.753
C16	-1.366	1.145	-0.518

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.1889	2.9590	2.4729	3.1260	2.3404	2.4126	2.3531	3.6136	3.1040	4.0228	3.7294	4.1468	4.3728	3.2435	3.5392
C2	1.1889		2.1289	2.1275	2.1534	1.5082	2.0801	1.5210	2.7913	2.7114	2.8818	2.8088	3.4386	3.4754	2.4975	2.5521
H3	2.9590	2.1289		1.7594	1.7460	1.0832	3.7832	2.9941	2.8184	4.4749	2.6507	3.7577	4.8013	4.0043	3.9482	2.9310
H4	2.4729	2.1275	1.7594		1.7691	1.0787	4.2058	3.5052	4.2116	4.2154	3.9437	3.8992	5.1469	5.1609	4.1040	4.1151
H5	3.1260	2.1534	1.7460	1.7691		1.0814	3.8205	2.8204	3.6180	3.4701	2.6709	2.5033	3.9888	4.0969	3.0442	3.1605
C6	2.3404	1.5082	1.0832	1.0787	1.0814		3.4552	2.6238	3.2511	3.6541	2.8679	3.1081	4.2934	4.1149	3.3126	3.0702
H7	2.4126	2.0801	3.7832	4.2058	3.8205	3.4552		1.0821	2.5036	2.4695	3.0538	3.0486	2.4657	2.4527	2.1322	2.1390
C8	2.3531	1.5210	2.9941	3.5052	2.8204	2.6238	1.0821		2.1775	2.1741	2.1801	2.1823	2.1588	2.1525	1.5344	1.5295
H9	3.6136	2.7913	2.8184	4.2116	3.6180	3.2511	2.5036	2.1775		4.3232	1.7538	3.8059	3.7672	1.7477	3.4872	1.0835
H10	3.1040	2.7114	4.4749	4.2154	3.4701	3.6541	2.4695	2.1741	4.3232		3.7976	1.7549	1.7514	3.7640	1.0821	3.4806
H11	4.0228	2.8818	2.6507	3.9437	2.6709	2.8679	3.0538	2.1801	1.7538	3.7976		2.6318	3.1045	1.7454	2.7924	1.0828
H12	3.7294	2.8088	3.7577	3.8992	2.5033	3.1081	3.0486	2.1823	3.8059	1.7549	2.6318		1.7471	3.1619	1.0836	2.8103
H13	4.1468	3.4386	4.8013	5.1469	3.9888	4.2934	2.4657	2.1588	3.7672	1.7514	3.1045	1.7471		2.5726	1.0826	2.7663
H14	4.3728	3.4754	4.0043	5.1609	4.0969	4.1149	2.4527	2.1525	1.7477	3.7640	1.7454	3.1619	2.5726		2.7822	1.0826
C15	3.2435	2.4975	3.9482	4.1040	3.0442	3.3126	2.1322	1.5344	3.4872	1.0821	2.7924	1.0836	1.0826	2.7822		2.5364
C16	3.5392	2.5521	2.9310	4.1151	3.1605	3.0702	2.1390	1.5295	1.0835	3.4806	1.0828	2.8103	2.7663	1.0826	2.5364

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	119.933	O1	C2	C8	120.029
C2	C6	H3	109.381	C2	C6	H4	109.530
C2	C6	H5	111.448	C2	C8	H7	104.830
C2	C8	C15	109.649	C2	C8	C16	113.565
H3	C6	H4	108.938	H3	C6	H5	107.527
H4	C6	H5	109.962	C6	C2	C8	120.034
H7	C8	C15	107.904	H7	C8	C16	108.765
C8	C15	H10	111.206	C8	C15	H12	111.773
C8	C15	H13	109.956	C8	C16	H9	111.745
C8	C16	H11	112.000	C8	C16	H14	109.796
H9	C16	H11	108.112	H9	C16	H14	107.574
H10	C15	H12	108.244	H10	C15	H13	108.003
H11	C16	H14	107.420	H12	C15	H13	107.510
C15	C8	C16	111.750

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

using model chemistry: HF/Def2TZVPP

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	-0.417
2	C	0.298
3	H	0.072
4	H	0.110
5	H	0.066
6	C	-0.233
7	H	0.044
8	C	0.131
9	H	0.073
10	H	0.086
11	H	0.055
12	H	0.053
13	H	0.065
14	H	0.070
15	C	-0.240
16	C	-0.233

	x	y	z	Total
	-2.148	1.797	1.556	3.203
CHELPG
AIM
ESP

	x	y	z
x	9.322	-0.136	-0.104
y	-0.136	8.624	0.274
z	-0.104	0.274	8.137

<r²>	179.085
(<r²>)^1/2	13.382

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

using model chemistry: HF/Def2TZVPP

States and conformations

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