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	hartrees
Energy at 0K	-270.939169
Energy at 298.15K	-270.949834
HF Energy	-270.047033
Nuclear repulsion energy	243.719281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3218	3065	6.99
2	A	3183	3031	12.29
3	A	3181	3030	12.96
4	A	3177	3026	29.97
5	A	3174	3023	27.16
6	A	3171	3021	4.13
7	A	3109	2961	6.21
8	A	3088	2942	3.63
9	A	3077	2931	15.00
10	A	3076	2929	21.27
11	A	1775	1690	100.01
12	A	1509	1437	18.90
13	A	1502	1431	8.37
14	A	1490	1419	2.28
15	A	1485	1415	1.53
16	A	1474	1404	8.55
17	A	1459	1390	9.84
18	A	1413	1346	4.14
19	A	1392	1326	5.20
20	A	1384	1318	47.72
21	A	1349	1285	1.02
22	A	1334	1271	1.94
23	A	1272	1212	33.68
24	A	1191	1135	2.92
25	A	1152	1097	0.38
26	A	1093	1041	16.77
27	A	1021	972	0.42
28	A	972	926	1.27
29	A	953	908	11.11
30	A	932	888	2.38
31	A	921	878	5.04
32	A	740	705	4.94
33	A	596	567	0.23
34	A	527	502	7.23
35	A	490	467	4.65
36	A	332	317	1.09
37	A	281	268	1.06
38	A	277	263	0.29
39	A	244	233	0.15
40	A	217	207	0.42
41	A	159	151	0.10
42	A	55	53	2.53

Atom	x (Å)	y (Å)	z (Å)
O1	1.610	-0.882	-0.733
C2	0.827	-0.132	-0.164
H3	1.213	1.932	0.333
H4	2.374	0.759	1.034
H5	0.719	0.951	1.729
C6	1.314	0.938	0.802
H7	-0.786	-0.859	-1.306
C8	-0.681	-0.256	-0.387
H9	-0.921	1.676	-1.401
H10	-0.817	-2.021	0.904
H11	-1.324	1.708	0.341
H12	-1.212	-0.484	1.730
H13	-2.378	-1.209	0.595
H14	-2.440	0.947	-0.817
C15	-1.304	-1.040	0.781
C16	-1.374	1.099	-0.577

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2247	3.0352	2.5292	3.1963	2.3988	2.4638	2.4003	3.6604	3.1414	4.0587	3.7673	4.2164	4.4449	3.2879	3.5850
C2	1.2247		2.1576	2.1497	2.1838	1.5214	2.1054	1.5291	2.8026	2.7225	2.8754	2.8055	3.4654	3.5019	2.5016	2.5551
H3	3.0352	2.1576		1.7930	1.7762	1.1036	3.8041	2.9816	2.7618	4.4801	2.5466	3.6968	4.7780	3.9545	3.9197	2.8664
H4	2.5292	2.1497	1.7930		1.8052	1.0992	4.2513	3.5181	4.1985	4.2335	3.8801	3.8581	5.1617	5.1609	4.1014	4.0936
H5	3.1963	2.1838	1.7762	1.8052		1.1022	3.8406	2.8092	3.6077	3.4455	2.5836	2.4053	3.9423	4.0577	2.9920	3.1182
C6	2.3988	1.5214	1.1036	1.0992	1.1022		3.4757	2.6109	3.2242	3.6478	2.7869	3.0437	4.2760	4.0886	3.2810	3.0257
H7	2.4638	2.1054	3.8041	4.2513	3.8406	3.4757		1.1043	2.5409	2.4964	3.0972	3.0886	2.5039	2.4973	2.1574	2.1699
C8	2.4003	1.5291	2.9816	3.5181	2.8092	2.6109	1.1043		2.1953	2.1911	2.1911	2.1947	2.1803	2.1742	1.5383	1.5333
H9	3.6604	2.8026	2.7618	4.1985	3.6077	3.2242	2.5409	2.1953		4.3583	1.7881	3.8154	3.7992	1.7830	3.5049	1.1033
H10	3.1414	2.7225	4.4801	4.2335	3.4455	3.6478	2.4964	2.1911	4.3583		3.8060	1.7898	1.7866	3.7959	1.1027	3.4982
H11	4.0587	2.8754	2.5466	3.8801	2.5836	2.7869	3.0972	2.1911	1.7881	3.8060		2.5981	3.1128	1.7797	2.7833	1.1035
H12	3.7673	2.8055	3.6968	3.8581	2.4053	3.0437	3.0886	2.1947	3.8154	1.7898	2.5981		1.7818	3.1699	1.1040	2.8029
H13	4.2164	3.4654	4.7780	5.1617	3.9423	4.2760	2.5039	2.1803	3.7992	1.7866	3.1128	1.7818		2.5787	1.1032	2.7765
H14	4.4449	3.5019	3.9545	5.1609	4.0577	4.0886	2.4973	2.1742	1.7830	3.7959	1.7797	3.1699	2.5787		2.7917	1.1031
C15	3.2879	2.5016	3.9197	4.1014	2.9920	3.2810	2.1574	1.5383	3.5049	1.1027	2.7833	1.1040	1.1032	2.7917		2.5342
C16	3.5850	2.5551	2.8664	4.0936	3.1182	3.0257	2.1699	1.5333	1.1033	3.4982	1.1035	2.8029	2.7765	1.1031	2.5342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.372	O1	C2	C8	120.900
C2	C6	H3	109.533	C2	C6	H4	109.168
C2	C6	H5	111.690	C2	C8	H7	105.025
C2	C8	C15	109.284	C2	C8	C16	113.101
H3	C6	H4	108.962	H3	C6	H5	107.267
H4	C6	H5	110.168	C6	C2	C8	117.722
H7	C8	C15	108.332	H7	C8	C16	109.641
C8	C15	H10	111.051	C8	C15	H12	111.254
C8	C15	H13	110.174	C8	C16	H9	111.704
C8	C16	H11	111.358	C8	C16	H14	110.043
H9	C16	H11	108.240	H9	C16	H14	107.821
H10	C15	H12	108.401	H10	C15	H13	108.178
H11	C16	H14	107.514	H12	C15	H13	107.662
C15	C8	C16	111.186

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

using model chemistry: MP2/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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All results from a given calculation for C5H10O (2-Butanone, 3-methyl-)

using model chemistry: MP2/cc-pVDZ

States and conformations

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