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	hartrees
Energy at 0K	-285.364373
Energy at 298.15K	-285.370857
HF Energy	-285.364373
Nuclear repulsion energy	224.730649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3299	3155	0.20
2	A	3277	3135	0.00
3	A	3166	3028	5.73
4	A	3136	3000	9.50
5	A	3071	2938	13.91
6	A	1649	1578	33.97
7	A	1523	1457	4.72
8	A	1502	1436	20.97
9	A	1485	1421	8.45
10	A	1462	1399	45.26
11	A	1414	1353	0.56
12	A	1313	1256	3.18
13	A	1183	1131	18.73
14	A	1098	1050	8.01
15	A	1074	1027	1.94
16	A	1044	999	2.62
17	A	984	941	6.69
18	A	971	929	11.52
19	A	929	889	15.16
20	A	902	863	0.91
21	A	784	750	50.37
22	A	676	647	0.01
23	A	669	640	5.30
24	A	622	595	4.67
25	A	337	322	6.75
26	A	275	263	5.40
27	A	103	99	0.15

Atom	x (Å)	y (Å)	z (Å)
C1	2.119	0.028	-0.000
H2	2.504	0.541	0.881
H3	2.491	-0.995	-0.000
H4	2.504	0.541	-0.881
C5	-1.477	0.568	-0.000
O6	-1.366	-0.761	-0.000
N7	-0.024	-1.100	0.000
C8	0.631	0.029	-0.000
C9	-0.257	1.136	0.000
H10	-0.015	2.183	0.000
H11	-2.480	0.958	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0897	1.0875	1.0897	3.6369	3.5738	2.4223	1.4886	2.6223	3.0336	4.6929
H2	1.0897		1.7702	1.7623	4.0774	4.1771	3.1400	2.1322	2.9585	3.1334	5.0786
H3	1.0875	1.7702		1.7702	4.2643	3.8639	2.5169	2.1226	3.4769	4.0467	5.3405
H4	1.0897	1.7623	1.7702		4.0773	4.1770	3.1401	2.1323	2.9586	3.1336	5.0785
C5	3.6369	4.0774	4.2643	4.0773		1.3335	2.2124	2.1759	1.3460	2.1786	1.0762
O6	3.5738	4.1771	3.8639	4.1770	1.3335		1.3844	2.1476	2.1977	3.2393	2.0481
N7	2.4223	3.1400	2.5169	3.1401	2.2124	1.3844		1.3053	2.2487	3.2836	3.2045
C8	1.4886	2.1322	2.1226	2.1323	2.1759	2.1476	1.3053		1.4195	2.2492	3.2469
C9	2.6223	2.9585	3.4769	2.9586	1.3460	2.1977	2.2487	1.4195		1.0745	2.2305
H10	3.0336	3.1334	4.0467	3.1336	2.1786	3.2393	3.2836	2.2492	1.0745		2.7530
H11	4.6929	5.0786	5.3405	5.0785	1.0762	2.0481	3.2045	3.2469	2.2305	2.7530

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	120.076	C1	C8	C9	128.758
H2	C1	H3	108.799	H2	C1	H4	107.926
H2	C1	C8	110.630	H3	C1	H4	108.799
H3	C1	C8	109.993	H4	C1	C8	110.632
C5	O6	N7	108.964	C5	C9	C8	103.745
C5	C9	H10	127.981	O6	C5	C9	110.203
O6	C5	H11	115.997	O6	N7	C8	105.922
N7	C8	C9	111.166	C8	C9	H10	128.274
C9	C5	H11	133.800

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.730
2	H	0.282
3	H	0.258
4	H	0.282
5	C	-0.481
6	O	-0.324
7	N	-0.547
8	C	0.759
9	C	-0.438
10	H	0.382
11	H	0.558

	x	y	z	Total
	0.551	2.957	-0.001	3.008
CHELPG
AIM
ESP

	x	y	z
x	10.319	-0.168	0.000
y	-0.168	8.510	-0.000
z	0.000	-0.000	5.926

<r²>	135.552
(<r²>)^1/2	11.643

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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