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	hartrees
Energy at 0K	-270.064227
Energy at 298.15K	-270.075168
Nuclear repulsion energy	245.167404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3294	2999	17.28
2	A	3249	2959	56.25
3	A	3246	2956	27.74
4	A	3244	2954	66.41
5	A	3235	2945	26.84
6	A	3231	2942	10.88
7	A	3212	2925	1.12
8	A	3182	2897	8.56
9	A	3169	2886	14.75
10	A	3165	2882	31.92
11	A	1957	1782	259.08
12	A	1611	1467	17.38
13	A	1604	1461	5.47
14	A	1593	1451	2.12
15	A	1588	1446	1.13
16	A	1577	1436	7.50
17	A	1562	1422	11.66
18	A	1530	1393	4.51
19	A	1510	1375	3.98
20	A	1506	1371	36.08
21	A	1457	1327	2.61
22	A	1446	1317	1.56
23	A	1365	1243	38.25
24	A	1276	1162	4.29
25	A	1220	1111	1.00
26	A	1180	1075	13.83
27	A	1090	993	1.91
28	A	1037	944	0.89
29	A	1024	933	12.54
30	A	994	905	0.53
31	A	958	873	2.56
32	A	773	704	3.89
33	A	649	591	1.23
34	A	563	513	12.55
35	A	531	484	6.92
36	A	358	326	1.83
37	A	292	266	1.73
38	A	276	252	0.55
39	A	253	230	0.54
40	A	224	204	0.69
41	A	141	128	0.07
42	A	56	51	5.06

Atom	x (Å)	y (Å)	z (Å)
O1	1.560	-0.859	-0.774
C2	0.821	-0.138	-0.170
H3	1.308	1.869	0.385
H4	2.406	0.637	1.032
H5	0.789	0.880	1.743
C6	1.367	0.870	0.820
H7	-0.808	-0.794	-1.302
C8	-0.688	-0.231	-0.379
H9	-0.897	1.716	-1.342
H10	-0.852	-2.022	0.853
H11	-1.311	1.726	0.376
H12	-1.235	-0.529	1.721
H13	-2.383	-1.195	0.563
H14	-2.411	1.005	-0.792
C15	-1.322	-1.042	0.762
C16	-1.359	1.137	-0.540

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.1953	2.9747	2.4930	3.1551	2.3593	2.4270	2.3666	3.6042	3.1325	4.0305	3.7602	4.1765	4.3860	3.2700	3.5433
C2	1.1953		2.1392	2.1351	2.1681	1.5151	2.0897	1.5258	2.7866	2.7188	2.8845	2.8205	3.4523	3.4840	2.5054	2.5525
H3	2.9747	2.1392		1.7728	1.7584	1.0912	3.7977	2.9962	2.8053	4.4746	2.6230	3.7420	4.8002	3.9957	3.9415	2.9162
H4	2.4930	2.1351	1.7728		1.7831	1.0857	4.2225	3.5090	4.2086	4.2084	3.9283	3.8842	5.1482	5.1638	4.0971	4.1104
H5	3.1551	2.1681	1.7584	1.7831		1.0895	3.8252	2.8138	3.6138	3.4505	2.6444	2.4662	3.9695	4.0845	3.0190	3.1454
C6	2.3593	1.5151	1.0912	1.0857	1.0895		3.4650	2.6211	3.2428	3.6450	2.8462	3.0884	4.2883	4.1097	3.2999	3.0579
H7	2.4270	2.0897	3.7977	4.2225	3.8252	3.4650		1.0888	2.5128	2.4803	3.0699	3.0645	2.4739	2.4627	2.1413	2.1484
C8	2.3666	1.5258	2.9962	3.5090	2.8138	2.6211	1.0888		2.1827	2.1793	2.1883	2.1897	2.1655	2.1604	1.5364	1.5326
H9	3.6042	2.7866	2.8053	4.2086	3.6138	3.2428	2.5128	2.1827		4.3348	1.7672	3.8125	3.7830	1.7605	3.4951	1.0909
H10	3.1325	2.7188	4.4746	4.2084	3.4505	3.6450	2.4803	2.1793	4.3348		3.8056	1.7683	1.7638	3.7808	1.0897	3.4895
H11	4.0305	2.8845	2.6230	3.9283	2.6444	2.8462	3.0699	2.1883	1.7672	3.8056		2.6267	3.1169	1.7596	2.7953	1.0907
H12	3.7602	2.8205	3.7420	3.8842	2.4662	3.0884	3.0645	2.1897	3.8125	1.7683	2.6267		1.7607	3.1704	1.0911	2.8118
H13	4.1765	3.4523	4.8002	5.1482	3.9695	4.2883	2.4739	2.1655	3.7830	1.7638	3.1169	1.7607		2.5838	1.0902	2.7760
H14	4.3860	3.4840	3.9957	5.1638	4.0845	4.1097	2.4627	2.1604	1.7605	3.7808	1.7596	3.1704	2.5838		2.7914	1.0901
C15	3.2700	2.5054	3.9415	4.0971	3.0190	3.2999	2.1413	1.5364	3.4951	1.0897	2.7953	1.0911	1.0902	2.7914		2.5395
C16	3.5433	2.5525	2.9162	4.1104	3.1454	3.0579	2.1484	1.5326	1.0909	3.4895	1.0907	2.8118	2.7760	1.0901	2.5395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.567	O1	C2	C8	120.362
C2	C6	H3	109.249	C2	C6	H4	109.241
C2	C6	H5	111.654	C2	C8	H7	104.874
C2	C8	C15	109.801	C2	C8	C16	113.148
H3	C6	H4	109.048	H3	C6	H5	107.480
H4	C6	H5	110.119	C6	C2	C8	119.068
H7	C8	C15	108.095	H7	C8	C16	108.902
C8	C15	H10	111.023	C8	C15	H12	111.776
C8	C15	H13	109.899	C8	C16	H9	111.494
C8	C16	H11	111.960	C8	C16	H14	109.770
H9	C16	H11	108.204	H9	C16	H14	107.650
H10	C15	H12	108.352	H10	C15	H13	108.016
H11	C16	H14	107.589	H12	C15	H13	107.638
C15	C8	C16	111.680

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

using model chemistry: HF/aug-cc-pVDZ

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	-0.805
2	C	0.231
3	H	0.080
4	H	-0.131
5	H	-0.028
6	C	0.369
7	H	-0.152
8	C	-0.732
9	H	-0.079
10	H	-0.097
11	H	-0.010
12	H	-0.075
13	H	-0.076
14	H	-0.090
15	C	0.771
16	C	0.824

	x	y	z	Total
	-2.198	1.871	1.575	3.288
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	180.045
(<r²>)^1/2	13.418

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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