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	hartrees
Energy at 0K	-48.960148
Energy at 298.15K	-48.971014
Nuclear repulsion energy	136.562321

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3339	2998	30.95
2	A	3303	2967	75.46
3	A	3298	2962	98.12
4	A	3291	2956	63.22
5	A	3282	2947	32.87
6	A	3281	2947	22.63
7	A	3271	2937	7.19
8	A	3236	2906	13.24
9	A	3218	2890	23.71
10	A	3214	2886	50.74
11	A	1980	1778	278.24
12	A	1640	1472	16.65
13	A	1634	1467	5.55
14	A	1624	1458	2.05
15	A	1618	1453	1.17
16	A	1609	1445	8.11
17	A	1596	1433	10.36
18	A	1559	1400	2.77
19	A	1542	1385	1.68
20	A	1539	1382	25.73
21	A	1471	1321	4.11
22	A	1460	1311	1.08
23	A	1375	1235	46.92
24	A	1284	1153	5.46
25	A	1229	1104	0.98
26	A	1189	1068	13.48
27	A	1102	989	1.46
28	A	1044	937	0.96
29	A	1036	931	11.48
30	A	1003	901	0.44
31	A	964	865	2.87
32	A	775	696	3.51
33	A	646	580	1.18
34	A	555	498	13.47
35	A	523	469	7.21
36	A	350	314	1.62
37	A	288	258	1.51
38	A	275	247	0.44
39	A	252	227	0.49
40	A	228	204	1.08
41	A	141	127	0.03
42	A	57	51	4.76

Atom	x (Å)	y (Å)	z (Å)
O1	1.577	-0.894	-0.823
C2	0.841	-0.170	-0.198
H3	1.381	1.832	0.383
H4	2.440	0.567	1.032
H5	0.824	0.849	1.733
C6	1.408	0.830	0.813
H7	-0.821	-0.798	-1.321
C8	-0.679	-0.240	-0.398
H9	-0.863	1.728	-1.348
H10	-0.871	-2.029	0.850
H11	-1.252	1.734	0.377
H12	-1.216	-0.524	1.715
H13	-2.389	-1.171	0.570
H14	-2.385	1.044	-0.780
C15	-1.322	-1.040	0.758
C16	-1.326	1.153	-0.543

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2069	2.9875	2.5135	3.1842	2.3821	2.4510	2.3868	3.6197	3.1758	4.0437	3.7921	4.2124	4.4113	3.3053	3.5629
C2	1.2069		2.1540	2.1479	2.1841	1.5308	2.1011	1.5338	2.7972	2.7365	2.8873	2.8314	3.4670	3.4957	2.5196	2.5616
H3	2.9875	2.1540		1.7727	1.7605	1.0914	3.8305	3.0245	2.8359	4.4951	2.6350	3.7515	4.8235	4.0203	3.9621	2.9407
H4	2.5135	2.1479	1.7727		1.7837	1.0871	4.2461	3.5240	4.2327	4.2116	3.9268	3.8759	5.1522	5.1762	4.0995	4.1235
H5	3.1842	2.1841	1.7605	1.7837		1.0899	3.8403	2.8259	3.6208	3.4556	2.6329	2.4596	3.9694	4.0813	3.0208	3.1460
C6	2.3821	1.5308	1.0914	1.0871	1.0899		3.4884	2.6386	3.2605	3.6564	2.8430	3.0872	4.2980	4.1198	3.3089	3.0686
H7	2.4510	2.1011	3.8305	4.2461	3.8403	3.4884		1.0881	2.5267	2.4965	3.0796	3.0738	2.4844	2.4768	2.1523	2.1602
C8	2.3868	1.5338	3.0245	3.5240	2.8259	2.6386	1.0881		2.1931	2.1901	2.1972	2.1985	2.1742	2.1700	1.5460	1.5428
H9	3.6197	2.7972	2.8359	4.2327	3.6208	3.2605	2.5267	2.1931		4.3531	1.7684	3.8182	3.7960	1.7631	3.5085	1.0919
H10	3.1758	2.7365	4.4951	4.2116	3.4556	3.6564	2.4965	2.1901	4.3531		3.8124	1.7697	1.7655	3.7944	1.0906	3.5036
H11	4.0437	2.8873	2.6350	3.9268	2.6329	2.8430	3.0796	2.1972	1.7684	3.8124		2.6254	3.1258	1.7610	2.8016	1.0914
H12	3.7921	2.8314	3.7515	3.8759	2.4596	3.0872	3.0738	2.1985	3.8182	1.7697	2.6254		1.7619	3.1708	1.0922	2.8152
H13	4.2124	3.4670	4.8235	5.1522	3.9694	4.2980	2.4844	2.1742	3.7960	1.7655	3.1258	1.7619		2.5941	1.0912	2.7873
H14	4.4113	3.4957	4.0203	5.1762	4.0813	4.1198	2.4768	2.1700	1.7631	3.7944	1.7610	3.1708	2.5941		2.8006	1.0913
C15	3.3053	2.5196	3.9621	4.0995	3.0208	3.3089	2.1523	1.5460	3.5085	1.0906	2.8016	1.0922	1.0912	2.8006		2.5503
C16	3.5629	2.5616	2.9407	4.1235	3.1460	3.0686	2.1602	1.5428	1.0919	3.5036	1.0914	2.8152	2.7873	1.0913	2.5503

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.486	O1	C2	C8	120.654
C2	C6	H3	109.318	C2	C6	H4	109.086
C2	C6	H5	111.795	C2	C8	H7	105.255
C2	C8	C15	109.786	C2	C8	C16	112.735
H3	C6	H4	108.924	H3	C6	H5	107.627
H4	C6	H5	110.039	C6	C2	C8	118.858
H7	C8	C15	108.332	H7	C8	C16	109.162
C8	C15	H10	111.149	C8	C15	H12	111.734
C8	C15	H13	109.853	C8	C16	H9	111.541
C8	C16	H11	111.907	C8	C16	H14	109.745
H9	C16	H11	108.181	H9	C16	H14	107.721
H10	C15	H12	108.339	H10	C15	H13	108.029
H11	C16	H14	107.575	H12	C15	H13	107.597
C15	C8	C16	111.307

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

using model chemistry: HF/CEP-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	-0.199
2	C	-0.117
3	H	0.118
4	H	0.169
5	H	0.112
6	C	-0.307
7	H	0.121
8	C	0.162
9	H	0.135
10	H	0.153
11	H	0.106
12	H	0.096
13	H	0.135
14	H	0.134
15	C	-0.418
16	C	-0.400

	x	y	z	Total
	-2.209	1.867	1.609	3.310
CHELPG
AIM
ESP

	x	y	z
x	8.122	-0.267	-0.214
y	-0.267	7.662	0.309
z	-0.214	0.309	7.200

<r²>	150.534
(<r²>)^1/2	12.269

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

using model chemistry: HF/CEP-31G*

States and conformations

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