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	hartrees
Energy at 0K	-271.651818
Energy at 298.15K	-271.662513
Nuclear repulsion energy	245.029093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3065	7.46
2	A	3149	3027	15.89
3	A	3140	3018	12.22
4	A	3137	3015	27.06
5	A	3136	3014	35.16
6	A	3131	3009	6.49
7	A	3081	2962	4.97
8	A	3061	2942	4.19
9	A	3051	2932	15.75
10	A	3049	2931	23.02
11	A	1831	1760	172.23
12	A	1491	1433	4.53
13	A	1477	1419	25.40
14	A	1470	1413	3.25
15	A	1453	1397	1.56
16	A	1443	1387	8.19
17	A	1423	1367	11.40
18	A	1397	1342	3.81
19	A	1376	1322	3.65
20	A	1361	1308	57.96
21	A	1330	1279	1.32
22	A	1314	1263	1.05
23	A	1255	1206	36.29
24	A	1175	1129	2.03
25	A	1139	1095	0.32
26	A	1080	1038	21.34
27	A	1005	966	1.36
28	A	961	924	2.11
29	A	943	907	12.97
30	A	926	890	2.00
31	A	911	876	4.29
32	A	733	705	5.46
33	A	591	568	0.22
34	A	528	507	6.98
35	A	483	464	4.90
36	A	331	318	3.44
37	A	326	314	0.20
38	A	276	265	0.21
39	A	252	243	0.04
40	A	207	199	0.16
41	A	169	163	0.92
42	A	57	55	2.75

Atom	x (Å)	y (Å)	z (Å)
O1	1.589	-0.887	-0.724
C2	0.823	-0.133	-0.164
H3	1.207	1.921	0.321
H4	2.382	0.758	1.003
H5	0.740	0.947	1.718
C6	1.323	0.930	0.785
H7	-0.783	-0.835	-1.307
C8	-0.681	-0.245	-0.384
H9	-0.924	1.686	-1.378
H10	-0.815	-2.023	0.877
H11	-1.304	1.710	0.360
H12	-1.210	-0.507	1.723
H13	-2.369	-1.212	0.581
H14	-2.433	0.966	-0.785
C15	-1.299	-1.044	0.766
C16	-1.367	1.105	-0.557

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2119	3.0204	2.5133	3.1696	2.3769	2.4425	2.3829	3.6554	3.1033	4.0357	3.7369	4.1799	4.4281	3.2530	3.5681
C2	1.2119		2.1448	2.1410	2.1712	1.5098	2.0923	1.5241	2.7991	2.7095	2.8627	2.7988	3.4511	3.4919	2.4894	2.5461
H3	3.0204	2.1448		1.7879	1.7655	1.1006	3.7689	2.9587	2.7357	4.4671	2.5201	3.7012	4.7614	3.9225	3.9072	2.8392
H4	2.5133	2.1410	1.7879		1.8004	1.0948	4.2291	3.5085	4.1782	4.2394	3.8607	3.8756	5.1605	5.1401	4.1048	4.0750
H5	3.1696	2.1712	1.7655	1.8004		1.0995	3.8267	2.8035	3.5922	3.4570	2.5704	2.4327	3.9528	4.0419	3.0046	3.1051
C6	2.3769	1.5098	1.1006	1.0948	1.0995		3.4531	2.6004	3.2095	3.6468	2.7730	3.0588	4.2729	4.0709	3.2812	3.0110
H7	2.4425	2.0923	3.7689	4.2291	3.8267	3.4531		1.0997	2.5264	2.4859	3.0865	3.0768	2.4940	2.4973	2.1460	2.1603
C8	2.3829	1.5241	2.9587	3.5085	2.8035	2.6004	1.0997		2.1861	2.1839	2.1829	2.1878	2.1715	2.1672	1.5303	1.5245
H9	3.6554	2.7991	2.7357	4.1782	3.5922	3.2095	2.5264	2.1861		4.3429	1.7795	3.8090	3.7853	1.7746	3.4919	1.0994
H10	3.1033	2.7095	4.4671	4.2394	3.4570	3.6468	2.4859	2.1839	4.3429		3.8009	1.7814	1.7782	3.7834	1.0984	3.4856
H11	4.0357	2.8627	2.5201	3.8607	2.5704	2.7730	3.0865	2.1829	1.7795	3.8009		2.6039	3.1181	1.7720	2.7837	1.1003
H12	3.7369	2.7988	3.7012	3.8756	2.4327	3.0588	3.0768	2.1878	3.8090	1.7814	2.6039		1.7734	3.1547	1.1007	2.7964
H13	4.1799	3.4511	4.7614	5.1605	3.9528	4.2729	2.4940	2.1715	3.7853	1.7782	3.1181	1.7734		2.5713	1.0993	2.7692
H14	4.4281	3.4919	3.9225	5.1401	4.0419	4.0709	2.4973	2.1672	1.7746	3.7834	1.7720	3.1547	2.5713		2.7803	1.0991
C15	3.2530	2.4894	3.9072	4.1048	3.0046	3.2812	2.1460	1.5303	3.4919	1.0984	2.7837	1.1007	1.0993	2.7803		2.5245
C16	3.5681	2.5461	2.8392	4.0750	3.1051	3.0110	2.1603	1.5245	1.0994	3.4856	1.1003	2.7964	2.7692	1.0991	2.5245

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.305	O1	C2	C8	120.707
C2	C6	H3	109.503	C2	C6	H4	109.541
C2	C6	H5	111.667	C2	C8	H7	104.607
C2	C8	C15	109.178	C2	C8	C16	113.263
H3	C6	H4	109.059	H3	C6	H5	106.732
H4	C6	H5	110.270	C6	C2	C8	117.982
H7	C8	C15	108.249	H7	C8	C16	109.759
C8	C15	H10	111.300	C8	C15	H12	111.468
C8	C15	H13	110.262	C8	C16	H9	111.826
C8	C16	H11	111.514	C8	C16	H14	110.331
H9	C16	H11	107.992	H9	C16	H14	107.636
H10	C15	H12	108.202	H10	C15	H13	108.023
H11	C16	H14	107.350	H12	C15	H13	107.435
C15	C8	C16	111.462

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

using model chemistry: B1B95/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	-0.211
2	C	0.036
3	H	0.060
4	H	0.050
5	H	0.047
6	C	-0.026
7	H	0.021
8	C	-0.161
9	H	0.038
10	H	0.044
11	H	0.028
12	H	0.028
13	H	0.036
14	H	0.035
15	C	-0.010
16	C	-0.015

	x	y	z	Total
	-1.842	1.583	1.187	2.703
CHELPG
AIM
ESP

	x	y	z
x	9.252	-0.019	0.023
y	-0.019	8.487	0.339
z	0.023	0.339	7.824

<r²>	178.750
(<r²>)^1/2	13.370

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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