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	hartrees
Energy at 0K	-284.112771
Energy at 298.15K	-284.119007
HF Energy	-283.522498
Nuclear repulsion energy	216.102764

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3316	3194	0.27
2	A	3277	3156	0.33
3	A	3147	3031	11.49
4	A	3125	3010	21.89
5	A	3032	2920	24.81
6	A	1546	1489	10.50
7	A	1524	1468	12.31
8	A	1521	1465	24.12
9	A	1470	1416	8.31
10	A	1422	1370	10.81
11	A	1362	1312	11.11
12	A	1265	1219	1.54
13	A	1124	1083	16.69
14	A	1100	1060	1.57
15	A	1034	996	12.68
16	A	994	957	6.65
17	A	959	924	3.14
18	A	892	859	1.05
19	A	838	807	16.12
20	A	836	805	11.83
21	A	727	701	64.35
22	A	635	611	0.36
23	A	632	609	6.48
24	A	579	557	5.08
25	A	326	314	6.29
26	A	250	241	5.11
27	A	120	115	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	2.185	0.032	-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	-0.251	1.166	0.000
H10	0.016	2.218	-0.000
H11	-2.538	1.021	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1038	1.1023	1.1038	3.7605	3.7187	2.4974	1.5199	2.6859	3.0788	4.8246
H2	1.1038		1.7918	1.7896	4.2017	4.3276	3.2242	2.1715	3.0282	3.1850	5.2123
H3	1.1023	1.7918		1.7918	4.3987	4.0045	2.5718	2.1586	3.5490	4.1043	5.4829
H4	1.1038	1.7896	1.7918		4.2015	4.3279	3.2249	2.1715	3.0276	3.1838	5.2120
C5	3.7605	4.2017	4.3987	4.2015		1.4175	2.3422	2.2718	1.3893	2.2215	1.0842
O6	3.7187	4.3276	4.0045	4.3279	1.4175		1.4782	2.2621	2.2916	3.3448	2.1188
N7	2.4974	3.2242	2.5718	3.2249	2.3422	1.4782		1.3705	2.3380	3.3782	3.3386
C8	1.5199	2.1715	2.1586	2.1715	2.2718	2.2621	1.3705		1.4561	2.2793	3.3512
C9	2.6859	3.0282	3.5490	3.0276	1.3893	2.2916	2.3380	1.4561		1.0859	2.2916
H10	3.0788	3.1850	4.1043	3.1838	2.2215	3.3448	3.3782	2.2793	1.0859		2.8206
H11	4.8246	5.2123	5.4829	5.2120	1.0842	2.1188	3.3386	3.3512	2.2916	2.8206

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.458	C1	C8	C9	128.968
H2	C1	H3	108.623	H2	C1	H4	108.319
H2	C1	C8	110.714	H3	C1	H4	108.623
H3	C1	C8	109.787	H4	C1	C8	110.714
C5	O6	N7	107.955	C5	C9	C8	105.931
C5	C9	H10	127.241	O6	C5	C9	109.462
O6	C5	H11	115.114	O6	N7	C8	105.079
N7	C8	C9	111.575	C8	C9	H10	126.828
C9	C5	H11	135.425

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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