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	hartrees
Energy at 0K	-283.823439
Energy at 298.15K	-283.829816
Nuclear repulsion energy	224.196336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3170	0.32
2	A	3208	3148	0.10
3	A	3105	3047	1.40
4	A	3071	3014	4.60
5	A	3000	2944	8.38
6	A	1608	1578	26.85
7	A	1497	1469	7.29
8	A	1481	1453	28.80
9	A	1440	1414	11.37
10	A	1424	1398	24.01
11	A	1366	1340	4.47
12	A	1279	1255	0.24
13	A	1158	1137	12.04
14	A	1058	1038	12.13
15	A	1029	1010	5.92
16	A	1021	1002	3.28
17	A	979	961	13.84
18	A	954	936	0.42
19	A	903	886	13.70
20	A	820	805	0.03
21	A	755	741	42.11
22	A	667	655	3.70
23	A	657	645	0.00
24	A	618	606	3.56
25	A	326	320	6.95
26	A	269	264	5.50
27	A	134	132	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.112	0.022	0.000
H2	2.519	0.534	0.889
H3	2.473	-1.018	0.000
H4	2.519	0.534	-0.889
C5	-1.480	0.567	0.000
O6	-1.362	-0.765	0.000
N7	-0.029	-1.102	-0.000
C8	0.634	0.037	0.000
C9	-0.251	1.145	-0.000
H10	-0.003	2.205	-0.000
H11	-2.499	0.954	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1036	1.1011	1.1036	3.6329	3.5621	2.4182	1.4781	2.6160	3.0396	4.7046
H2	1.1036		1.7893	1.7781	4.0965	4.1881	3.1560	2.1426	2.9726	3.1536	5.1138
H3	1.1011	1.7893		1.7893	4.2586	3.8431	2.5031	2.1197	3.4779	4.0644	5.3488
H4	1.1036	1.7781	1.7893		4.0965	4.1880	3.1557	2.1426	2.9724	3.1534	5.1139
C5	3.6329	4.0965	4.2586	4.0965		1.3374	2.2116	2.1794	1.3577	2.2050	1.0904
O6	3.5621	4.1881	3.8431	4.1880	1.3374		1.3750	2.1510	2.2093	3.2660	2.0607
N7	2.4182	3.1560	2.5031	3.1557	2.2116	1.3750		1.3176	2.2576	3.3071	3.2137
C8	1.4781	2.1426	2.1197	2.1426	2.1794	2.1510	1.3176		1.4181	2.2601	3.2649
C9	2.6160	2.9726	3.4779	2.9724	1.3577	2.2093	2.2576	1.4181		1.0889	2.2566
H10	3.0396	3.1536	4.0644	3.1534	2.2050	3.2660	3.3071	2.2601	1.0889		2.7923
H11	4.7046	5.1138	5.3488	5.1139	1.0904	2.0607	3.2137	3.2649	2.2566	2.7923

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.655	C1	C8	C9	129.172
H2	C1	H3	108.503	H2	C1	H4	107.334
H2	C1	C8	111.360	H3	C1	H4	108.502
H3	C1	C8	109.681	H4	C1	C8	111.359
C5	O6	N7	109.240	C5	C9	C8	103.447
C5	C9	H10	128.312	O6	C5	C9	110.117
O6	C5	H11	115.790	O6	N7	C8	106.022
N7	C8	C9	111.173	C8	C9	H10	128.241
C9	C5	H11	134.093

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

using model chemistry: LSDA/6-31G*

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	-0.630
2	H	0.202
3	H	0.214
4	H	0.202
5	C	0.075
6	O	-0.262
7	N	-0.209
8	C	0.297
9	C	-0.257
10	H	0.174
11	H	0.196

	x	y	z	Total
	0.456	2.824	0.001	2.861
CHELPG
AIM
ESP

	x	y	z
x	9.333	-0.182	-0.000
y	-0.182	7.277	0.000
z	-0.000	0.000	3.938

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G*

States and conformations

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