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	hartrees
Energy at 0K	-51.052679
Energy at 298.15K	-51.059011
HF Energy	-50.180692
Nuclear repulsion energy	115.931937

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3305	3149	0.31
2	A	3284	3129	0.02
3	A	3189	3038	7.40
4	A	3165	3016	14.43
5	A	3076	2931	20.40
6	A	1579	1505	19.15
7	A	1529	1456	14.86
8	A	1514	1442	9.49
9	A	1488	1417	16.84
10	A	1439	1371	1.61
11	A	1420	1353	12.57
12	A	1289	1228	0.02
13	A	1172	1116	20.79
14	A	1080	1029	10.51
15	A	1065	1015	0.12
16	A	1027	978	2.17
17	A	984	938	2.18
18	A	968	923	17.93
19	A	902	859	9.68
20	A	814	775	11.42
21	A	749	713	56.09
22	A	653	623	5.48
23	A	621	591	0.19
24	A	601	573	2.68
25	A	329	314	5.96
26	A	255	243	5.36
27	A	114	109	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	2.125	0.018	0.000
H2	2.517	0.526	0.887
H3	2.478	-1.016	-0.000
H4	2.517	0.526	-0.887
C5	-1.523	0.577	-0.000
O6	-1.412	-0.782	0.000
N7	-0.051	-1.125	-0.000
C8	0.620	0.035	-0.000
C9	-0.276	1.150	0.000
H10	-0.032	2.205	-0.000
H11	-2.537	0.958	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0947	1.0929	1.0947	3.6911	3.6272	2.4581	1.5056	2.6546	3.0722	4.7560
H2	1.0947		1.7799	1.7742	4.1369	4.2355	3.1791	2.1512	2.9961	3.1791	5.1493
H3	1.0929	1.7799		1.7799	4.3065	3.8973	2.5308	2.1347	3.5037	4.0839	5.3892
H4	1.0947	1.7742	1.7799		4.1369	4.2356	3.1793	2.1512	2.9959	3.1787	5.1494
C5	3.6911	4.1369	4.3065	4.1369		1.3633	2.2505	2.2105	1.3732	2.2075	1.0828
O6	3.6272	4.2355	3.8973	4.2356	1.3633		1.4043	2.1904	2.2421	3.2902	2.0714
N7	2.4581	3.1791	2.5308	3.1793	2.2505	1.4043		1.3399	2.2866	3.3300	3.2433
C8	1.5056	2.1512	2.1347	2.1512	2.2105	2.1904	1.3399		1.4305	2.2659	3.2888
C9	2.6546	2.9961	3.5037	2.9959	1.3732	2.2421	2.2866	1.4305		1.0821	2.2694
H10	3.0722	3.1791	4.0839	3.1787	2.2075	3.2902	3.3300	2.2659	1.0821		2.7977
H11	4.7560	5.1493	5.3892	5.1494	1.0828	2.0714	3.2433	3.2888	2.2694	2.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.391	C1	C8	C9	129.395
H2	C1	H3	108.900	H2	C1	H4	108.251
H2	C1	C8	110.648	H3	C1	H4	108.900
H3	C1	C8	109.447	H4	C1	C8	110.649
C5	O6	N7	108.801	C5	C9	C8	104.062
C5	C9	H10	127.678	O6	C5	C9	110.033
O6	C5	H11	115.257	O6	N7	C8	105.890
N7	C8	C9	111.214	C8	C9	H10	128.260
C9	C5	H11	134.710

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)

using model chemistry: MP2/CEP-121G*

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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All results from a given calculation for C4H5NO (3-Methylisoxazole)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₄H₅NO (3-Methylisoxazole)