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	hartrees
Energy at 0K	-284.705828
Energy at 298.15K	-284.712274
HF Energy	-283.686004
Nuclear repulsion energy	223.409183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3319	3144	0.08
2	A	3298	3123	0.06
3	A	3195	3026	4.97
4	A	3171	3003	10.99
5	A	3090	2927	14.78
6	A	1603	1518	20.98
7	A	1532	1451	15.46
8	A	1520	1439	10.53
9	A	1511	1431	15.00
10	A	1449	1372	13.33
11	A	1435	1359	5.11
12	A	1307	1238	0.02
13	A	1187	1124	19.51
14	A	1094	1036	11.97
15	A	1078	1021	1.19
16	A	1041	986	1.94
17	A	1000	947	11.93
18	A	991	939	6.02
19	A	924	875	9.55
20	A	838	794	1.06
21	A	771	730	55.30
22	A	669	634	4.77
23	A	646	612	0.02
24	A	623	590	3.57
25	A	337	319	6.22
26	A	266	252	5.91
27	A	121	114	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.130	0.020	0.000
H2	2.527	0.524	0.884
H3	2.483	-1.012	-0.000
H4	2.527	0.525	-0.883
C5	-1.486	0.573	-0.000
O6	-1.370	-0.767	0.000
N7	-0.036	-1.105	-0.000
C8	0.637	0.038	-0.000
C9	-0.250	1.149	0.000
H10	-0.008	2.201	-0.000
H11	-2.497	0.954	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0923	1.0904	1.0923	3.6583	3.5878	2.4409	1.4929	2.6342	3.0536	4.7202
H2	1.0923		1.7731	1.7669	4.1098	4.2000	3.1633	2.1422	2.9806	3.1647	5.1192
H3	1.0904	1.7731		1.7731	4.2737	3.8608	2.5208	2.1232	3.4837	4.0646	5.3535
H4	1.0923	1.7669	1.7731		4.1097	4.2002	3.1636	2.1422	2.9803	3.1642	5.1191
C5	3.6583	4.1098	4.2737	4.1097		1.3455	2.2173	2.1898	1.3635	2.1988	1.0799
O6	3.5878	4.2000	3.8608	4.2002	1.3455		1.3759	2.1632	2.2195	3.2658	2.0570
N7	2.4409	3.1633	2.5208	3.1636	2.2173	1.3759		1.3265	2.2633	3.3052	3.2078
C8	1.4929	2.1422	2.1232	2.1422	2.1898	2.1632	1.3265		1.4216	2.2565	3.2651
C9	2.6342	2.9806	3.4837	2.9803	1.3635	2.2195	2.2633	1.4216		1.0794	2.2552
H10	3.0536	3.1647	4.0646	3.1642	2.1988	3.2658	3.3052	2.2565	1.0794		2.7841
H11	4.7202	5.1192	5.3535	5.1191	1.0799	2.0570	3.2078	3.2651	2.2552	2.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.824	C1	C8	C9	129.325
H2	C1	H3	108.649	H2	C1	H4	107.959
H2	C1	C8	110.972	H3	C1	H4	108.650
H3	C1	C8	109.569	H4	C1	C8	110.973
C5	O6	N7	109.124	C5	C9	C8	103.657
C5	C9	H10	127.951	O6	C5	C9	110.028
O6	C5	H11	115.574	O6	N7	C8	106.339
N7	C8	C9	110.851	C8	C9	H10	128.392
C9	C5	H11	134.398

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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

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