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	hartrees
Energy at 0K	-271.564895
Energy at 298.15K	-271.575618
Nuclear repulsion energy	244.265878

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3197	3049	9.14
2	A	3161	3015	19.00
3	A	3151	3005	34.91
4	A	3149	3003	47.52
5	A	3144	2999	3.27
6	A	3141	2996	12.66
7	A	3090	2946	4.20
8	A	3068	2926	5.06
9	A	3061	2920	19.21
10	A	3059	2917	22.05
11	A	1744	1663	127.71
12	A	1557	1485	7.65
13	A	1549	1478	26.62
14	A	1541	1470	5.96
15	A	1530	1460	2.07
16	A	1516	1446	14.02
17	A	1501	1431	16.42
18	A	1462	1394	6.62
19	A	1443	1376	8.26
20	A	1429	1362	49.21
21	A	1371	1307	2.37
22	A	1356	1293	0.99
23	A	1300	1240	50.03
24	A	1214	1157	1.46
25	A	1152	1099	0.64
26	A	1121	1069	26.02
27	A	1045	996	3.21
28	A	999	953	0.88
29	A	978	933	17.74
30	A	966	921	2.79
31	A	921	878	3.70
32	A	740	706	5.11
33	A	609	580	0.14
34	A	533	508	6.33
35	A	496	473	6.23
36	A	335	319	2.18
37	A	309	295	1.98
38	A	271	259	0.41
39	A	251	239	0.08
40	A	210	200	0.34
41	A	156	148	0.64
42	A	57	54	3.59

Atom	x (Å)	y (Å)	z (Å)
O1	1.617	-0.880	-0.730
C2	0.821	-0.123	-0.158
H3	1.208	1.926	0.347
H4	2.353	0.757	1.040
H5	0.712	0.944	1.722
C6	1.304	0.933	0.802
H7	-0.777	-0.851	-1.302
C8	-0.676	-0.255	-0.389
H9	-0.923	1.669	-1.398
H10	-0.826	-2.016	0.899
H11	-1.309	1.705	0.333
H12	-1.224	-0.492	1.717
H13	-2.370	-1.209	0.578
H14	-2.427	0.949	-0.808
C15	-1.307	-1.043	0.774
C16	-1.368	1.098	-0.577

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.2390	3.0335	2.5211	3.1876	2.3951	2.4617	2.4011	3.6608	3.1493	4.0471	3.7701	4.2095	4.4397	3.2927	3.5851
C2	1.2390		2.1454	2.1342	2.1640	1.5069	2.0959	1.5203	2.7918	2.7233	2.8497	2.7987	3.4504	3.4819	2.4987	2.5420
H3	3.0335	2.1454		1.7761	1.7612	1.0958	3.7908	2.9745	2.7670	4.4706	2.5276	3.6929	4.7632	3.9374	3.9145	2.8598
H4	2.5211	2.1342	1.7761		1.7870	1.0896	4.2267	3.4982	4.1842	4.2215	3.8483	3.8488	5.1369	5.1280	4.0873	4.0715
H5	3.1876	2.1640	1.7612	1.7870		1.0942	3.8186	2.7958	3.5963	3.4357	2.5678	2.4099	3.9296	4.0311	2.9867	3.1042
C6	2.3951	1.5069	1.0958	1.0896	1.0942		3.4557	2.5982	3.2161	3.6402	2.7651	3.0431	4.2594	4.0636	3.2750	3.0119
H7	2.4617	2.0959	3.7908	4.2267	3.8186	3.4557		1.0953	2.5258	2.4919	3.0802	3.0732	2.4906	2.4917	2.1517	2.1620
C8	2.4011	1.5203	2.9745	3.4982	2.7958	2.5982	1.0953		2.1870	2.1871	2.1825	2.1884	2.1715	2.1665	1.5398	1.5321
H9	3.6608	2.7918	2.7670	4.1842	3.5963	3.2161	2.5258	2.1870		4.3440	1.7735	3.8026	3.7788	1.7683	3.4956	1.0941
H10	3.1493	2.7233	4.4706	4.2215	3.4357	3.6402	2.4919	2.1871	4.3440		3.7949	1.7753	1.7717	3.7778	1.0930	3.4894
H11	4.0471	2.8497	2.5276	3.8483	2.5678	2.7651	3.0802	2.1825	1.7735	3.7949		2.5973	3.1105	1.7663	2.7828	1.0951
H12	3.7701	2.7987	3.6929	3.8488	2.4099	3.0431	3.0732	2.1884	3.8026	1.7753	2.5973		1.7679	3.1456	1.0952	2.7947
H13	4.2095	3.4504	4.7632	5.1369	3.9296	4.2594	2.4906	2.1715	3.7788	1.7717	3.1105	1.7679		2.5653	1.0939	2.7680
H14	4.4397	3.4819	3.9374	5.1280	4.0311	4.0636	2.4917	2.1665	1.7683	3.7778	1.7663	3.1456	2.5653		2.7794	1.0937
C15	3.2927	2.4987	3.9145	4.0873	2.9867	3.2750	2.1517	1.5398	3.4956	1.0930	2.7828	1.0952	1.0939	2.7794		2.5327
C16	3.5851	2.5420	2.8598	4.0715	3.1042	3.0119	2.1620	1.5321	1.0941	3.4894	1.0951	2.7947	2.7680	1.0937	2.5327

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	121.125	O1	C2	C8	120.621
C2	C6	H3	110.030	C2	C6	H4	109.511
C2	C6	H5	111.614	C2	C8	H7	105.354
C2	C8	C15	109.480	C2	C8	C16	112.768
H3	C6	H4	108.726	H3	C6	H5	107.062
H4	C6	H5	109.831	C6	C2	C8	118.244
H7	C8	C15	108.303	H7	C8	C16	109.625
C8	C15	H10	111.216	C8	C15	H12	111.185
C8	C15	H13	109.923	C8	C16	H9	111.682
C8	C16	H11	111.260	C8	C16	H14	110.072
H9	C16	H11	108.218	H9	C16	H14	107.854
H10	C15	H12	108.448	H10	C15	H13	108.228
H11	C16	H14	107.601	H12	C15	H13	107.725
C15	C8	C16	111.070

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

using model chemistry: B1B95/6-31G

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	-0.415
2	C	0.363
3	H	0.188
4	H	0.194
5	H	0.174
6	C	-0.531
7	H	0.186
8	C	-0.222
9	H	0.164
10	H	0.176
11	H	0.153
12	H	0.151
13	H	0.166
14	H	0.164
15	C	-0.453
16	C	-0.458

	x	y	z	Total
	-2.205	1.825	1.414	3.192
CHELPG
AIM
ESP

	x	y	z
x	8.638	-0.211	-0.145
y	-0.211	7.859	0.429
z	-0.145	0.429	7.272

<r²>	179.672
(<r²>)^1/2	13.404

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

using model chemistry: B1B95/6-31G

States and conformations

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