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	hartrees
Energy at 0K	-284.118434
Energy at 298.15K	-284.124671
HF Energy	-283.523220
Nuclear repulsion energy	216.127007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	3200	0.24
2	A	3276	3162	0.30
3	A	3146	3037	11.13
4	A	3124	3016	21.24
5	A	3031	2926	24.43
6	A	1546	1492	10.52
7	A	1524	1471	12.41
8	A	1520	1467	24.17
9	A	1470	1419	8.32
10	A	1422	1373	10.91
11	A	1362	1315	11.11
12	A	1265	1221	1.53
13	A	1124	1085	16.72
14	A	1100	1062	1.54
15	A	1034	998	12.67
16	A	993	959	6.79
17	A	959	926	3.17
18	A	891	860	1.06
19	A	837	808	16.01
20	A	835	806	12.14
21	A	727	702	64.13
22	A	634	612	0.37
23	A	632	610	6.51
24	A	578	558	5.00
25	A	325	314	6.28
26	A	250	241	5.09
27	A	120	116	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.184	0.033	-0.000
H2	2.575	0.547	0.895
H3	2.557	-1.005	-0.001
H4	2.575	0.548	-0.894
C5	-1.529	0.623	-0.000
O6	-1.442	-0.792	-0.000
N7	-0.010	-1.160	0.000
C8	0.665	0.033	-0.000
C9	-0.250	1.166	0.000
H10	0.017	2.218	-0.000
H11	-2.537	1.022	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1037	1.1022	1.1037	3.7596	3.7184	2.4968	1.5196	2.6853	3.0781	4.8236
H2	1.1037		1.7917	1.7895	4.2007	4.3271	3.2235	2.1710	3.0274	3.1841	5.2111
H3	1.1022	1.7917		1.7917	4.3979	4.0041	2.5711	2.1583	3.5484	4.1035	5.4821
H4	1.1037	1.7895	1.7917		4.2004	4.3274	3.2242	2.1710	3.0269	3.1830	5.2108
C5	3.7596	4.2007	4.3979	4.2004		1.4174	2.3421	2.2712	1.3888	2.2210	1.0842
O6	3.7184	4.3271	4.0041	4.3274	1.4174		1.4786	2.2621	2.2914	3.3445	2.1186
N7	2.4968	3.2235	2.5711	3.2242	2.3421	1.4786		1.3703	2.3377	3.3778	3.3386
C8	1.5196	2.1710	2.1583	2.1710	2.2712	2.2621	1.3703		1.4558	2.2788	3.3506
C9	2.6853	3.0274	3.5484	3.0269	1.3888	2.2914	2.3377	1.4558		1.0857	2.2911
H10	3.0781	3.1841	4.1035	3.1830	2.2210	3.3445	3.3778	2.2788	1.0857		2.8199
H11	4.8236	5.2111	5.4821	5.2108	1.0842	2.1186	3.3386	3.3506	2.2911	2.8199

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.442	C1	C8	C9	128.969
H2	C1	H3	108.626	H2	C1	H4	108.327
H2	C1	C8	110.706	H3	C1	H4	108.626
H3	C1	C8	109.790	H4	C1	C8	110.706
C5	O6	N7	107.933	C5	C9	C8	105.939
C5	C9	H10	127.237	O6	C5	C9	109.477
O6	C5	H11	115.109	O6	N7	C8	105.063
N7	C8	C9	111.589	C8	C9	H10	126.824
C9	C5	H11	135.415

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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