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	hartrees
Energy at 0K	-284.487166
Energy at 298.15K	-284.493571
HF Energy	-283.626366
Nuclear repulsion energy	222.730152

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3337	3147	0.10
2	A	3316	3127	0.07
3	A	3217	3034	4.06
4	A	3195	3012	9.84
5	A	3113	2936	12.46
6	A	1621	1529	18.33
7	A	1557	1468	11.43
8	A	1544	1456	8.37
9	A	1519	1433	16.60
10	A	1467	1383	8.23
11	A	1456	1373	7.59
12	A	1316	1241	0.01
13	A	1192	1124	16.76
14	A	1102	1039	9.84
15	A	1095	1033	1.61
16	A	1048	988	2.44
17	A	1004	947	1.89
18	A	982	926	13.45
19	A	918	865	12.50
20	A	806	760	0.02
21	A	770	726	47.58
22	A	668	630	5.10
23	A	644	607	0.00
24	A	612	577	4.35
25	A	338	319	6.03
26	A	268	252	4.73
27	A	117	110	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	-2.131	0.020	-0.000
H2	-2.524	0.529	-0.885
H3	-2.490	-1.011	-0.000
H4	-2.524	0.529	0.884
C5	1.482	0.583	-0.000
O6	1.386	-0.766	-0.000
N7	0.032	-1.114	0.000
C8	-0.637	0.031	-0.000
C9	0.244	1.149	0.000
H10	-0.010	2.199	0.000
H11	2.489	0.978	-0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.0936	1.0916	1.0936	3.6567	3.6034	2.4425	1.4937	2.6291	3.0401	4.7178
H2	1.0936		1.7760	1.7691	4.1032	4.2126	3.1650	2.1427	2.9712	3.1448	5.1100
H3	1.0916	1.7760		1.7760	4.2798	3.8834	2.5244	2.1254	3.4835	4.0556	5.3609
H4	1.0936	1.7691	1.7760		4.1033	4.2126	3.1649	2.1427	2.9711	3.1448	5.1101
C5	3.6567	4.1032	4.2798	4.1033		1.3518	2.2315	2.1901	1.3616	2.1996	1.0812
O6	3.6034	4.2126	3.8834	4.2126	1.3518		1.3974	2.1741	2.2289	3.2764	2.0629
N7	2.4425	3.1650	2.5244	3.1649	2.2315	1.3974		1.3260	2.2720	3.3124	3.2260
C8	1.4937	2.1427	2.1254	2.1427	2.1901	2.1741	1.3260		1.4231	2.2565	3.2661
C9	2.6291	2.9712	3.4835	2.9711	1.3616	2.2289	2.2720	1.4231		1.0803	2.2513
H10	3.0401	3.1448	4.0556	3.1448	2.1996	3.2764	3.3124	2.2565	1.0803		2.7811
H11	4.7178	5.1100	5.3609	5.1101	1.0812	2.0629	3.2260	3.2661	2.2513	2.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.922	C1	C8	C9	128.659
H2	C1	H3	108.730	H2	C1	H4	107.968
H2	C1	C8	110.872	H3	C1	H4	108.730
H3	C1	C8	109.608	H4	C1	C8	110.871
C5	O6	N7	108.514	C5	C9	C8	103.696
C5	C9	H10	128.151	O6	C5	C9	110.460
O6	C5	H11	115.525	O6	N7	C8	105.911
N7	C8	C9	111.419	C8	C9	H10	128.153
C9	C5	H11	134.015

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

using model chemistry: MP2/6-31G*

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

using model chemistry: MP2/6-31G*

States and conformations

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