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	hartrees
Energy at 0K	-285.310479
Energy at 298.15K	-285.316957
Nuclear repulsion energy	223.999808

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3285	3162	1.29
2	A	3263	3141	0.32
3	A	3149	3032	7.95
4	A	3112	2996	14.91
5	A	3052	2938	17.12
6	A	1631	1570	29.04
7	A	1512	1455	9.67
8	A	1497	1441	12.51
9	A	1496	1440	10.01
10	A	1455	1401	45.81
11	A	1415	1362	1.02
12	A	1302	1254	1.67
13	A	1164	1120	20.39
14	A	1093	1052	10.73
15	A	1068	1028	2.76
16	A	1042	1003	1.53
17	A	984	947	2.12
18	A	956	920	9.52
19	A	917	883	21.31
20	A	872	840	0.35
21	A	785	755	49.74
22	A	668	643	0.12
23	A	667	642	5.04
24	A	619	596	4.86
25	A	336	324	6.81
26	A	274	263	5.92
27	A	131	126	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.124	0.024	0.000
H2	2.518	0.536	0.883
H3	2.495	-1.001	-0.000
H4	2.518	0.537	-0.882
C5	-1.480	0.569	-0.000
O6	-1.371	-0.763	0.000
N7	-0.028	-1.102	-0.000
C8	0.633	0.028	-0.000
C9	-0.255	1.144	-0.000
H10	-0.010	2.195	-0.000
H11	-2.488	0.957	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0937	1.0904	1.0937	3.6450	3.5818	2.4292	1.4906	2.6289	3.0435	4.7055
H2	1.0937		1.7729	1.7647	4.0944	4.1934	3.1538	2.1420	2.9724	3.1494	5.1007
H3	1.0904	1.7729		1.7729	4.2739	3.8726	2.5251	2.1272	3.4873	4.0604	5.3539
H4	1.0937	1.7647	1.7729		4.0944	4.1936	3.1540	2.1421	2.9722	3.1490	5.1007
C5	3.6450	4.0944	4.2739	4.0944		1.3364	2.2139	2.1816	1.3538	2.1923	1.0801
O6	3.5818	4.1934	3.8726	4.1936	1.3364		1.3844	2.1542	2.2094	3.2558	2.0510
N7	2.4292	3.1538	2.5251	3.1540	2.2139	1.3844		1.3100	2.2578	3.2973	3.2080
C8	1.4906	2.1420	2.1272	2.1421	2.1816	2.1542	1.3100		1.4259	2.2600	3.2567
C9	2.6289	2.9724	3.4873	2.9722	1.3538	2.2094	2.2578	1.4259		1.0790	2.2415
H10	3.0435	3.1494	4.0604	3.1490	2.1923	3.2558	3.2973	2.2600	1.0790		2.7708
H11	4.7055	5.1007	5.3539	5.1007	1.0801	2.0510	3.2080	3.2567	2.2415	2.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.178	C1	C8	C9	128.668
H2	C1	H3	108.528	H2	C1	H4	107.568
H2	C1	C8	111.039	H3	C1	H4	108.528
H3	C1	C8	110.044	H4	C1	C8	111.041
C5	O6	N7	108.908	C5	C9	C8	103.377
C5	C9	H10	128.261	O6	C5	C9	110.424
O6	C5	H11	115.746	O6	N7	C8	106.137
N7	C8	C9	111.154	C8	C9	H10	128.362
C9	C5	H11	133.831

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

using model chemistry: B3PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.709
2	H	0.242
3	H	0.256
4	H	0.242
5	C	0.079
6	O	-0.192
7	N	-0.176
8	C	0.255
9	C	-0.449
10	H	0.215
11	H	0.238

	x	y	z	Total
	0.499	2.963	0.000	3.005
CHELPG
AIM
ESP

<r²>	136.146
(<r²>)^1/2	11.668

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

using model chemistry: B3PW91/6-311G*

States and conformations

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