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	hartrees
Energy at 0K	-283.660325
Energy at 298.15K	-283.666785
Nuclear repulsion energy	220.635689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3338	3194	0.56
2	A	3312	3169	0.18
3	A	3178	3041	2.65
4	A	3145	3009	7.07
5	A	3081	2948	7.07
6	A	1599	1530	19.03
7	A	1548	1481	12.14
8	A	1536	1470	13.30
9	A	1462	1398	2.23
10	A	1452	1389	24.14
11	A	1411	1350	26.97
12	A	1294	1238	1.21
13	A	1147	1098	9.93
14	A	1101	1053	7.88
15	A	1056	1010	12.38
16	A	1046	1001	3.13
17	A	986	943	1.86
18	A	937	896	0.07
19	A	920	880	0.87
20	A	850	814	15.33
21	A	819	783	58.71
22	A	670	641	0.08
23	A	653	624	5.90
24	A	583	558	6.08
25	A	329	315	6.30
26	A	272	261	5.94
27	A	139	133	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.134	0.036	0.000
H2	-2.509	0.554	-0.887
H3	-2.513	-0.987	-0.000
H4	-2.509	0.554	0.887
C5	1.485	0.607	-0.000
O6	1.423	-0.767	0.000
N7	0.001	-1.143	-0.000
C8	-0.641	0.015	-0.000
C9	0.241	1.142	-0.000
H10	-0.037	2.179	-0.000
H11	2.470	1.038	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0936	1.0908	1.0936	3.6639	3.6469	2.4388	1.4929	2.6201	2.9985	4.7120
H2	1.0936		1.7781	1.7748	4.0914	4.2418	3.1566	2.1366	2.9487	3.0883	5.0804
H3	1.0908	1.7781		1.7781	4.3041	3.9426	2.5185	2.1228	3.4810	4.0192	5.3788
H4	1.0936	1.7748	1.7781		4.0914	4.2417	3.1566	2.1366	2.9487	3.0884	5.0804
C5	3.6639	4.0914	4.3041	4.0914		1.3753	2.2951	2.2074	1.3539	2.1879	1.0752
O6	3.6469	4.2418	3.9426	4.2417	1.3753		1.4717	2.2077	2.2450	3.2878	2.0863
N7	2.4388	3.1566	2.5185	3.1566	2.2951	1.4717		1.3239	2.2977	3.3225	3.2949
C8	1.4929	2.1366	2.1228	2.1366	2.2074	2.2077	1.3239		1.4316	2.2472	3.2755
C9	2.6201	2.9487	3.4810	2.9487	1.3539	2.2450	2.2977	1.4316		1.0738	2.2314
H10	2.9985	3.0883	4.0192	3.0884	2.1879	3.2878	3.3225	2.2472	1.0738		2.7545
H11	4.7120	5.0804	5.3788	5.0804	1.0752	2.0863	3.2949	3.2755	2.2314	2.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.826	C1	C8	C9	127.242
H2	C1	H3	108.972	H2	C1	H4	108.472
H2	C1	C8	110.440	H3	C1	H4	108.972
H3	C1	C8	109.510	H4	C1	C8	110.440
C5	O6	N7	107.392	C5	C9	C8	104.801
C5	C9	H10	128.270	O6	C5	C9	110.690
O6	C5	H11	116.190	O6	N7	C8	104.185
N7	C8	C9	112.933	C8	C9	H10	126.929
C9	C5	H11	133.120

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

using model chemistry: B1B95/3-21G

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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Number	Element	Mulliken
1	C	-0.644
2	H	0.238
3	H	0.250
4	H	0.238
5	C	0.141
6	O	-0.366
7	N	-0.244
8	C	0.250
9	C	-0.345
10	H	0.221
11	H	0.261

	x	y	z	Total
	-0.873	3.199	0.000	3.316
CHELPG
AIM
ESP

	x	y	z
x	8.665	0.142	0.000
y	0.142	6.640	0.000
z	0.000	0.000	3.169

<r²>	138.637
(<r²>)^1/2	11.774

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

using model chemistry: B1B95/3-21G

States and conformations

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