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	hartrees
Energy at 0K	-283.661840
Energy at 298.15K	-283.668650
Nuclear repulsion energy	226.229228

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3437	3112	2.06
2	A	3411	3088	0.78
3	A	3283	2973	10.35
4	A	3239	2933	19.74
5	A	3181	2881	18.69
6	A	1812	1641	39.67
7	A	1650	1494	17.74
8	A	1604	1453	10.10
9	A	1600	1449	6.01
10	A	1570	1422	61.06
11	A	1530	1385	6.90
12	A	1401	1268	8.54
13	A	1270	1150	19.66
14	A	1187	1075	7.24
15	A	1162	1052	2.60
16	A	1126	1020	4.87
17	A	1063	963	38.59
18	A	1044	946	3.79
19	A	1038	939	0.86
20	A	995	901	9.89
21	A	877	794	40.47
22	A	732	662	1.54
23	A	701	635	8.55
24	A	655	593	7.03
25	A	359	325	7.28
26	A	302	273	4.48
27	A	147	133	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.119	0.028	0.000
H2	2.496	0.546	0.877
H3	2.497	-0.985	0.000
H4	2.496	0.546	-0.877
C5	-1.470	0.552	0.000
O6	-1.350	-0.758	0.000
N7	-0.029	-1.083	-0.000
C8	0.624	0.018	0.000
C9	-0.270	1.139	-0.000
H10	-0.035	2.181	-0.000
H11	-2.468	0.937	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0854	1.0818	1.0854	3.6272	3.5573	2.4191	1.4949	2.6350	3.0452	4.6767
H2	1.0854		1.7642	1.7537	4.0615	4.1544	3.1303	2.1328	2.9618	3.1380	5.0560
H3	1.0818	1.7642		1.7642	4.2547	3.8541	2.5286	2.1248	3.4889	4.0541	5.3248
H4	1.0854	1.7537	1.7642		4.0616	4.1544	3.1301	2.1328	2.9617	3.1379	5.0561
C5	3.6272	4.0615	4.2547	4.0616		1.3154	2.1791	2.1613	1.3358	2.1709	1.0701
O6	3.5573	4.1544	3.8541	4.1544	1.3154		1.3601	2.1216	2.1830	3.2197	2.0311
N7	2.4191	3.1303	2.5286	3.1301	2.1791	1.3601		1.2808	2.2353	3.2639	3.1671
C8	1.4949	2.1328	2.1248	2.1328	2.1613	2.1216	1.2808		1.4341	2.2608	3.2263
C9	2.6350	2.9618	3.4889	2.9617	1.3358	2.1830	2.2353	1.4341		1.0679	2.2072
H10	3.0452	3.1380	4.0541	3.1379	2.1709	3.2197	3.2639	2.2608	1.0679		2.7325
H11	4.6767	5.0560	5.3248	5.0561	1.0701	2.0311	3.1671	3.2263	2.2072	2.7325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	121.082	C1	C8	C9	128.209
H2	C1	H3	108.980	H2	C1	H4	107.772
H2	C1	C8	110.493	H3	C1	H4	108.980
H3	C1	C8	110.068	H4	C1	C8	110.493
C5	O6	N7	109.059	C5	C9	C8	102.516
C5	C9	H10	128.813	O6	C5	C9	110.848
O6	C5	H11	116.355	O6	N7	C8	106.868
N7	C8	C9	110.710	C8	C9	H10	128.671
C9	C5	H11	132.797

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

using model chemistry: HF/6-31G(2df,p)

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	-0.487
2	H	0.156
3	H	0.177
4	H	0.156
5	C	0.164
6	O	-0.354
7	N	-0.077
8	C	0.283
9	C	-0.381
10	H	0.172
11	H	0.190

	x	y	z	Total
	0.521	3.108	0.001	3.151
CHELPG
AIM
ESP

	x	y	z
x	8.701	0.084	-0.000
y	0.084	6.947	0.000
z	-0.000	0.000	4.265

<r²>	134.327
(<r²>)^1/2	11.590

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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