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	hartrees
Energy at 0K	-284.536117
Energy at 298.15K	-284.542580
HF Energy	-283.648795
Nuclear repulsion energy	222.215424

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3329	3171	0.08
2	A	3306	3149	0.14
3	A	3208	3055	4.02
4	A	3184	3032	9.59
5	A	3093	2946	16.93
6	A	1600	1524	20.69
7	A	1511	1440	13.74
8	A	1498	1427	12.15
9	A	1481	1411	7.24
10	A	1436	1368	13.43
11	A	1402	1335	0.32
12	A	1294	1233	0.28
13	A	1177	1121	17.93
14	A	1076	1025	11.62
15	A	1062	1011	1.41
16	A	1027	979	2.42
17	A	989	942	8.96
18	A	974	928	4.58
19	A	914	870	10.25
20	A	848	807	0.03
21	A	783	746	43.61
22	A	666	634	4.56
23	A	652	621	0.00
24	A	624	594	2.87
25	A	331	315	5.61
26	A	270	257	5.11
27	A	130	123	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	2.139	0.019	0.000
H2	2.540	0.528	0.892
H3	2.493	-1.022	-0.001
H4	2.540	0.530	-0.891
C5	-1.494	0.574	0.000
O6	-1.376	-0.772	0.000
N7	-0.037	-1.111	-0.000
C8	0.641	0.040	-0.000
C9	-0.251	1.156	-0.000
H10	-0.010	2.218	-0.000
H11	-2.512	0.960	0.000

	C1	H2	H3	H4	C5	O6	N7	C8	C9	H10	H11
C1		1.1021	1.1000	1.1021	3.6756	3.6030	2.4518	1.4988	2.6467	3.0749	4.7458
H2	1.1021		1.7896	1.7828	4.1315	4.2207	3.1807	2.1540	2.9962	3.1869	5.1483
H3	1.1000	1.7896		1.7896	4.2949	3.8769	2.5313	2.1353	3.5035	4.0946	5.3836
H4	1.1021	1.7828	1.7896		4.1313	4.2213	3.1816	2.1540	2.9953	3.1852	5.1479
C5	3.6756	4.1315	4.2949	4.1313		1.3511	2.2276	2.2006	1.3732	2.2143	1.0888
O6	3.6030	4.2207	3.8769	4.2213	1.3511		1.3812	2.1737	2.2326	3.2867	2.0715
N7	2.4518	3.1807	2.5313	3.1816	2.2276	1.3812		1.3350	2.2771	3.3285	3.2273
C8	1.4988	2.1540	2.1353	2.1540	2.2006	2.1737	1.3350		1.4286	2.2732	3.2845
C9	2.6467	2.9962	3.5035	2.9953	1.3732	2.2326	2.2771	1.4286		1.0882	2.2702
H10	3.0749	3.1869	4.0946	3.1852	2.2143	3.2867	3.3285	2.2732	1.0882		2.8003
H11	4.7458	5.1483	5.3836	5.1479	1.0888	2.0715	3.2273	3.2845	2.2702	2.8003

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C8	N7	119.698	C1	C8	C9	129.389
H2	C1	H3	108.718	H2	C1	H4	107.971
H2	C1	C8	110.911	H3	C1	H4	108.720
H3	C1	C8	109.549	H4	C1	C8	110.910
C5	O6	N7	109.220	C5	C9	C8	103.503
C5	C9	H10	127.845	O6	C5	C9	110.068
O6	C5	H11	115.784	O6	N7	C8	106.296
N7	C8	C9	110.913	C8	C9	H10	128.652
C9	C5	H11	134.148

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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