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	hartrees
Energy at 0K	-271.692920
Energy at 298.15K	-271.704129
Nuclear repulsion energy	244.151549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3168	3036	18.44
2	A	3149	3018	4.04
3	A	3139	3009	25.17
4	A	3138	3007	17.08
5	A	3135	3004	50.04
6	A	3130	3000	3.05
7	A	3084	2956	4.29
8	A	3069	2942	2.65
9	A	3054	2927	15.92
10	A	3051	2924	24.41
11	A	1822	1746	163.89
12	A	1520	1457	21.01
13	A	1512	1449	9.05
14	A	1501	1439	5.28
15	A	1495	1433	0.21
16	A	1480	1419	5.21
17	A	1479	1417	3.33
18	A	1425	1366	3.26
19	A	1403	1345	4.70
20	A	1384	1327	39.89
21	A	1353	1297	0.59
22	A	1331	1275	1.44
23	A	1260	1208	56.14
24	A	1188	1138	1.56
25	A	1130	1083	0.04
26	A	1079	1034	31.39
27	A	1008	966	2.35
28	A	969	929	2.06
29	A	962	922	22.22
30	A	934	895	1.25
31	A	908	871	4.79
32	A	719	689	3.41
33	A	618	592	0.02
34	A	528	506	5.61
35	A	490	470	6.41
36	A	331	317	1.85
37	A	273	261	1.41
38	A	244	234	0.32
39	A	231	221	0.13
40	A	196	188	0.22
41	A	70	67	2.01

Atom	x (Å)	y (Å)	z (Å)
O1	1.601	-0.234	-1.121
C2	0.817	-0.040	-0.213
H3	1.959	1.145	1.154
H4	1.971	-0.577	1.508
H5	0.543	0.398	1.930
C6	1.330	0.250	1.189
H7	-0.798	-0.284	-1.521
C8	-0.690	-0.084	-0.449
H9	-0.896	2.079	-0.698
H10	-0.892	-2.197	0.078
H11	-1.272	1.510	0.938
H12	-1.235	-1.090	1.419
H13	-2.407	-1.285	0.113
H14	-2.414	1.229	-0.378
C15	-1.337	-1.231	0.338
C16	-1.349	1.263	-0.126

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2155	2.6849	2.6769	3.2906	2.3755	2.4325	2.3921	3.4303	3.3916	3.9414	3.9025	4.3236	4.3372	3.4283	3.4545
C2	1.2155		2.1397	2.1404	2.2042	1.5206	2.0924	1.5257	2.7678	2.7669	2.8441	2.8245	3.4714	3.4749	2.5221	2.5291
H3	2.6849	2.1397		1.7581	1.7793	1.0941	4.0991	3.3315	3.5295	4.5226	3.2585	3.9077	5.1041	4.6345	4.1446	3.5493
H4	2.6769	2.1404	1.7581		1.7805	1.0940	4.1141	3.3395	4.4881	3.5864	3.8981	3.2480	4.6490	5.1034	3.5691	4.1326
H5	3.2906	2.2042	1.7793	1.7805		1.0918	3.7642	2.7221	3.4352	3.4958	2.3474	2.3741	3.8512	3.8412	2.9534	2.9244
C6	2.3755	1.5206	1.0941	1.0940	1.0918		3.4867	2.6220	3.4442	3.4870	2.9017	2.9038	4.1811	4.1750	3.1676	3.1517
H7	2.4325	2.0924	4.0991	4.1141	3.7642	3.4867		1.0957	2.5047	2.4944	3.0807	3.0797	2.5022	2.4914	2.1543	2.1548
C8	2.3921	1.5257	3.3315	3.3395	2.7221	2.6220	1.0957		2.1872	2.1870	2.1917	2.1911	2.1697	2.1681	1.5344	1.5340
H9	3.4303	2.7678	3.5295	4.4881	3.4352	3.4442	2.5047	2.1872		4.3459	1.7726	3.8268	3.7759	1.7689	3.4968	1.0945
H10	3.3916	2.7669	4.5226	3.5864	3.4958	3.4870	2.4944	2.1870	4.3459		3.8242	1.7723	1.7692	3.7762	1.0943	3.4960
H11	3.9414	2.8441	3.2585	3.8981	2.3474	2.9017	3.0807	2.1917	1.7726	3.8242		2.6448	3.1273	1.7651	2.8072	1.0953
H12	3.9025	2.8245	3.9077	3.2480	2.3741	2.9038	3.0797	2.1911	3.8268	1.7723	2.6448		1.7654	3.1619	1.0955	2.8179
H13	4.3236	3.4714	5.1041	4.6490	3.8512	4.1811	2.5022	2.1697	3.7759	1.7692	3.1273	1.7654		2.5610	1.0949	2.7692
H14	4.3372	3.4749	4.6345	5.1034	3.8412	4.1750	2.4914	2.1681	1.7689	3.7762	1.7651	3.1619	2.5610		2.7793	1.0948
C15	3.4283	2.5221	4.1446	3.5691	2.9534	3.1676	2.1543	1.5344	3.4968	1.0943	2.8072	1.0955	1.0949	2.7793		2.5373
C16	3.4545	2.5291	3.5493	4.1326	2.9244	3.1517	2.1548	1.5340	1.0945	3.4960	1.0953	2.8179	2.7692	1.0948	2.5373

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.091	O1	C2	C8	121.115
C2	C6	H3	108.745	C2	C6	H4	108.804
C2	C6	H5	114.070	C2	C8	H7	104.725
C2	C8	C15	111.015	C2	C8	C16	111.494
H3	C6	H4	106.925	H3	C6	H5	108.969
H4	C6	H5	109.088	C6	C2	C8	118.794
H7	C8	C15	108.849	H7	C8	C16	108.911
C8	C15	H10	111.502	C8	C15	H12	111.764
C8	C15	H13	110.097	C8	C16	H9	111.536
C8	C16	H11	111.845	C8	C16	H14	110.000
H9	C16	H11	108.083	H9	C16	H14	107.796
H10	C15	H12	108.065	H10	C15	H13	107.829
H11	C16	H14	107.403	H12	C15	H13	107.410
C15	C8	C16	111.570

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

using model chemistry: B3PW91/6-31G**

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	-0.445
2	C	0.437
3	H	0.169
4	H	0.169
5	H	0.130
6	C	-0.460
7	H	0.151
8	C	-0.191
9	H	0.143
10	H	0.144
11	H	0.129
12	H	0.129
13	H	0.139
14	H	0.139
15	C	-0.391
16	C	-0.391

	x	y	z	Total
	-1.857	0.429	2.026	2.782
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>	179.989
(<r²>)^1/2	13.416

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

using model chemistry: B3PW91/6-31G**

States and conformations

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