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	hartrees
Energy at 0K	-50.984281
Energy at 298.15K	-50.990612
HF Energy	-50.167072
Nuclear repulsion energy	115.644720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3304	3137	0.01
2	A	3276	3110	2.59
3	A	3212	3049	12.38
4	A	3193	3032	11.82
5	A	3099	2942	19.03
6	A	1658	1574	24.69
7	A	1516	1440	11.65
8	A	1499	1423	9.84
9	A	1492	1417	18.18
10	A	1445	1372	2.54
11	A	1364	1295	11.83
12	A	1295	1229	14.97
13	A	1200	1139	10.85
14	A	1078	1023	2.41
15	A	1066	1012	3.95
16	A	1038	986	14.09
17	A	994	944	1.60
18	A	945	897	16.18
19	A	908	862	7.48
20	A	867	823	1.62
21	A	834	792	66.05
22	A	650	617	0.57
23	A	633	601	1.50
24	A	618	587	0.00
25	A	320	304	2.12
26	A	245	233	3.40
27	A	104	99	0.77

Atom	x (Å)	y (Å)	z (Å)
C1	-2.102	0.034	0.000
H2	-2.458	-0.504	0.895
H3	-2.526	1.051	-0.000
H4	-2.458	-0.504	-0.895
C5	-0.595	0.122	-0.000
O6	0.083	-1.068	-0.000
N7	1.470	-0.830	0.000
C8	1.596	0.508	-0.000
H9	2.604	0.926	0.000
C10	0.321	1.173	0.000
H11	0.105	2.240	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	H9	C10	H11
C1		1.1035	1.1017	1.1035	1.5101	2.4477	3.6752	3.7283	4.7895	2.6770	3.1206
H2	1.1035		1.7957	1.7903	2.1602	2.7531	4.0421	4.2733	5.3355	3.3666	3.8603
H3	1.1017	1.7957		1.7957	2.1432	3.3614	4.4166	4.1576	5.1311	2.8492	2.8873
H4	1.1035	1.7903	1.7957		2.1601	2.7528	4.0420	4.2733	5.3355	3.3668	3.8605
C5	1.5101	2.1602	2.1432	2.1601		1.3695	2.2736	2.2243	3.2977	1.3934	2.2307
O6	2.4477	2.7531	3.3614	2.7528	1.3695		1.4069	2.1840	3.2135	2.2530	3.3081
N7	3.6752	4.0421	4.4166	4.0420	2.2736	1.4069		1.3434	2.0898	2.3090	3.3597
C8	3.7283	4.2733	4.1576	4.2733	2.2243	2.1840	1.3434		1.0910	1.4383	2.2856
H9	4.7895	5.3355	5.1311	5.3355	3.2977	3.2135	2.0898	1.0910		2.2963	2.8231
C10	2.6770	3.3666	2.8492	3.3668	1.3934	2.2530	2.3090	1.4383	2.2963		1.0890
H11	3.1206	3.8603	2.8873	3.8605	2.2307	3.3081	3.3597	2.2856	2.8231	1.0890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	O6	116.339	C1	C5	C10	134.397
H2	C1	H3	109.034	H2	C1	H4	108.422
H2	C1	C5	110.515	H3	C1	H4	109.035
H3	C1	C5	109.289	H4	C1	C5	110.511
C5	O6	N7	109.937	C5	C10	C8	103.521
C5	C10	H11	127.525	O6	C5	C10	109.264
O6	N7	C8	105.116	N7	C8	H9	117.918
N7	C8	C10	112.162	C8	C10	H11	128.954
H9	C8	C10	129.920

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)

using model chemistry: MP2/CEP-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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All results from a given calculation for C4H5NO (Isoxazole, 5-methyl-)

using model chemistry: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₄H₅NO (Isoxazole, 5-methyl-)