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	hartrees
Energy at 0K	-270.131017
Energy at 298.15K	-270.141930
HF Energy	-270.131017
Nuclear repulsion energy	245.914946

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3275	2963	16.60
2	A	3233	2925	52.83
3	A	3229	2921	40.62
4	A	3227	2919	50.00
5	A	3217	2910	26.46
6	A	3215	2908	10.94
7	A	3195	2890	0.94
8	A	3175	2872	7.42
9	A	3161	2860	14.32
10	A	3157	2856	30.76
11	A	1965	1778	263.68
12	A	1629	1474	16.32
13	A	1623	1468	5.70
14	A	1613	1459	2.12
15	A	1608	1454	1.08
16	A	1598	1446	7.37
17	A	1583	1432	11.84
18	A	1546	1399	3.37
19	A	1525	1380	3.00
20	A	1522	1377	31.45
21	A	1471	1331	2.56
22	A	1457	1318	2.23
23	A	1366	1236	43.62
24	A	1287	1164	4.09
25	A	1224	1107	1.20
26	A	1190	1076	14.18
27	A	1097	993	2.42
28	A	1041	942	0.49
29	A	1026	928	15.88
30	A	1006	910	0.56
31	A	955	864	2.78
32	A	769	695	3.73
33	A	654	592	1.27
34	A	564	510	12.26
35	A	534	483	6.17
36	A	356	322	1.72
37	A	291	263	1.79
38	A	274	248	0.41
39	A	253	229	0.46
40	A	225	203	0.69
41	A	139	126	0.05
42	A	56	51	4.95

Atom	x (Å)	y (Å)	z (Å)
O1	1.557	-0.846	-0.781
C2	0.821	-0.140	-0.172
H3	1.309	1.855	0.405
H4	2.394	0.624	1.042
H5	0.786	0.863	1.745
C6	1.363	0.858	0.829
H7	-0.807	-0.792	-1.296
C8	-0.686	-0.231	-0.379
H9	-0.897	1.709	-1.339
H10	-0.858	-2.012	0.853
H11	-1.303	1.722	0.368
H12	-1.234	-0.527	1.713
H13	-2.376	-1.186	0.564
H14	-2.401	1.005	-0.788
C15	-1.321	-1.038	0.760
C16	-1.354	1.135	-0.541

	O1	C2	H3	H4	H5	C6	H7	C8	H9	H10	H11	H12	H13	H14	C15	C16
O1		1.1887	2.9607	2.4877	3.1458	2.3527	2.4202	2.3603	3.5861	3.1408	4.0122	3.7567	4.1708	4.3692	3.2708	3.5295
C2	1.1887		2.1330	2.1291	2.1630	1.5135	2.0833	1.5235	2.7803	2.7160	2.8754	2.8150	3.4434	3.4739	2.5029	2.5479
H3	2.9607	2.1330		1.7608	1.7468	1.0843	3.7917	2.9908	2.8155	4.4558	2.6155	3.7221	4.7806	3.9883	3.9261	2.9162
H4	2.4877	2.1291	1.7608		1.7709	1.0790	4.2099	3.4983	4.2047	4.1910	3.9155	3.8653	5.1249	5.1467	4.0802	4.1012
H5	3.1458	2.1630	1.7468	1.7709		1.0824	3.8111	2.8057	3.6134	3.4304	2.6451	2.4529	3.9492	4.0733	3.0043	3.1433
C6	2.3527	1.5135	1.0843	1.0790	1.0824		3.4565	2.6157	3.2448	3.6298	2.8400	3.0737	4.2700	4.0989	3.2874	3.0555
H7	2.4202	2.0833	3.7917	4.2099	3.8111	3.4565		1.0823	2.5028	2.4725	3.0555	3.0507	2.4651	2.4547	2.1341	2.1406
C8	2.3603	1.5235	2.9908	3.4983	2.8057	2.6157	1.0823		2.1752	2.1726	2.1803	2.1822	2.1580	2.1532	1.5336	1.5296
H9	3.5861	2.7803	2.8155	4.2047	3.6134	3.2448	2.5028	2.1752		4.3195	1.7554	3.7989	3.7673	1.7498	3.4836	1.0841
H10	3.1408	2.7160	4.4558	4.1910	3.4304	3.6298	2.4725	2.1726	4.3195		3.7920	1.7565	1.7527	3.7654	1.0829	3.4783
H11	4.0122	2.8754	2.6155	3.9155	2.6451	2.8400	3.0555	2.1803	1.7554	3.7920		2.6216	3.1060	1.7484	2.7879	1.0838
H12	3.7567	2.8150	3.7221	3.8653	2.4529	3.0737	3.0507	2.1822	3.7989	1.7565	2.6216		1.7490	3.1567	1.0842	2.8036
H13	4.1708	3.4434	4.7806	5.1249	3.9492	4.2700	2.4651	2.1580	3.7673	1.7527	3.1060	1.7490		2.5745	1.0833	2.7666
H14	4.3692	3.4739	3.9883	5.1467	4.0733	4.0989	2.4547	2.1532	1.7498	3.7654	1.7484	3.1567	2.5745		2.7815	1.0832
C15	3.2708	2.5029	3.9261	4.0802	3.0043	3.2874	2.1341	1.5336	3.4836	1.0829	2.7879	1.0842	1.0833	2.7815		2.5335
C16	3.5295	2.5479	2.9162	4.1012	3.1433	3.0555	2.1406	1.5296	1.0841	3.4783	1.0838	2.8036	2.7666	1.0832	2.5335

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C6	120.599	O1	C2	C8	120.475
C2	C6	H3	109.270	C2	C6	H4	109.278
C2	C6	H5	111.793	C2	C8	H7	104.895
C2	C8	C15	109.910	C2	C8	C16	113.128
H3	C6	H4	108.959	H3	C6	H5	107.448
H4	C6	H5	110.034	C6	C2	C8	118.925
H7	C8	C15	108.100	H7	C8	C16	108.875
C8	C15	H10	111.097	C8	C15	H12	111.793
C8	C15	H13	109.912	C8	C16	H9	111.521
C8	C16	H11	111.948	C8	C16	H14	109.807
H9	C16	H11	108.138	H9	C16	H14	107.682
H10	C15	H12	108.288	H10	C15	H13	108.016
H11	C16	H14	107.570	H12	C15	H13	107.593
C15	C8	C16	111.597

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

using model chemistry: HF/daug-cc-pVTZ

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	-1.726
2	C	2.040
3	H	0.276
4	H	0.407
5	H	0.352
6	C	-1.117
7	H	0.345
8	C	0.473
9	H	0.322
10	H	0.206
11	H	0.444
12	H	0.554
13	H	0.380
14	H	0.403
15	C	-1.798
16	C	-1.561

	x	y	z	Total
	-2.182	1.827	1.581	3.256
CHELPG
AIM
ESP

	x	y	z
x	9.600	-0.132	-0.108
y	-0.132	8.896	0.274
z	-0.108	0.274	8.382

<r²>	179.124
(<r²>)^1/2	13.384

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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